20215 lines
1007 KiB
Plaintext
20215 lines
1007 KiB
Plaintext
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||
|
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************************************************************************
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||
*************** Dalton - An Electronic Structure Program ***************
|
||
************************************************************************
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|
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This is output from DALTON release Dalton2017.alpha (2017)
|
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( Web site: http://daltonprogram.org )
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||
----------------------------------------------------------------------------
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|
||
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,
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||
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
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||
P. Joergensen, J. Kauczor, S. Kirpekar,
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||
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
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||
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
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||
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
|
||
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
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||
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
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||
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
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||
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
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||
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
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||
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
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||
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
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||
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
|
||
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
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||
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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and
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Dalton, a Molecular Electronic Structure Program,
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Release Dalton2017.alpha (2017), see http://daltonprogram.org
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----------------------------------------------------------------------------
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Authors in alphabetical order (major contribution(s) in parenthesis):
|
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||
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
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||
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
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||
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
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||
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
|
||
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
|
||
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)
|
||
Paal Dahle, University of Oslo, Norway (Parallelization)
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||
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
|
||
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)
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||
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
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||
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
|
||
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
|
||
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
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||
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
|
||
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
|
||
Kasper Hald, Aarhus University, Denmark (CC module)
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||
Asger Halkier, Aarhus University, Denmark (CC module)
|
||
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
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||
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
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||
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
|
||
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
|
||
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
|
||
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
|
||
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
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||
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
|
||
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
|
||
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
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||
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
|
||
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
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||
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
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||
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)
|
||
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
|
||
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
|
||
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
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||
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
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||
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
|
||
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
|
||
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
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||
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
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||
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
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||
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
|
||
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
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||
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
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||
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
|
||
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
|
||
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
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||
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
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||
Anders Osted, Copenhagen University, Denmark (QM/MM)
|
||
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)
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||
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
|
||
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
|
||
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
|
||
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
|
||
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
|
||
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
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||
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
|
||
David P. Tew, University of Bristol, England (CCSD(R12))
|
||
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
|
||
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
|
||
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
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||
--------------------------------------------------------------------------------
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Date and time (Linux) : Fri Jan 24 07:44:37 2020
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Host name : nazare116
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* Work memory size : 1280000000 = 9.537 gigabytes.
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|
||
* Directories for basis set searches:
|
||
1) /home/CEISAM/jacquemin-d/TITOU/N2/QZ
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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
|
||
*CCEXCI
|
||
.NCCEXCI
|
||
3 3 3 3 3 3 3 3
|
||
3 3 3 3 3 3 3 3
|
||
**END OF DALTON INPUT
|
||
|
||
|
||
Content of the .mol file
|
||
----------------------------
|
||
|
||
BASIS
|
||
cc-pVQZ
|
||
N2/Scan
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||
Dalton Run w/o symmetry
|
||
AtomTypes=1 Charge=0 Cartesian
|
||
Charge=7.0 Atoms=2
|
||
N 0.0000000 0.0000000000 0.000
|
||
N 0.00000000 0.0000000000 1.600
|
||
|
||
|
||
*******************************************************************
|
||
*********** Output from DALTON general input processing ***********
|
||
*******************************************************************
|
||
|
||
--------------------------------------------------------------------------------
|
||
Overall default print level: 0
|
||
Print level for DALTON.STAT: 1
|
||
|
||
HERMIT 1- and 2-electron integral sections will be executed
|
||
"Old" integral transformation used (limited to max 255 basis functions)
|
||
Wave function sections will be executed (SIRIUS module)
|
||
--------------------------------------------------------------------------------
|
||
|
||
|
||
****************************************************************************
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||
*************** Output of molecule and basis set information ***************
|
||
****************************************************************************
|
||
|
||
|
||
The two title cards from your ".mol" input:
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------------------------------------------------------------------------
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||
1: N2/Scan
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||
2: Dalton Run w/o symmetry
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||
------------------------------------------------------------------------
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||
|
||
Atomic type no. 1
|
||
--------------------
|
||
Nuclear charge: 7.00000
|
||
Number of symmetry independent centers: 2
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||
Number of basis sets to read; 2
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||
Basis set file used for this atomic type with Z = 7 :
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||
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ"
|
||
|
||
|
||
SYMADD: Requested addition of symmetry
|
||
--------------------------------------
|
||
|
||
Symmetry test threshold: 5.00E-06
|
||
|
||
@ The molecule is centered at center of mass and rotated
|
||
@ so principal axes of inertia are along coordinate axes.
|
||
|
||
Symmetry class found: D(oo,h)
|
||
|
||
Symmetry Independent Centres
|
||
----------------------------
|
||
7 : 0.00000000 0.00000000 0.80000000 Isotope 1
|
||
|
||
The following elements were found: X Y Z
|
||
|
||
|
||
SYMGRP: Point group information
|
||
-------------------------------
|
||
|
||
@ Full point group is: D(oo,h)
|
||
@ Represented as: D2h
|
||
|
||
@ * The irrep name for each symmetry: 1: Ag 2: B3u 3: B2u 4: B1g 5: B1u 6: B2g 7: B3g 8: Au
|
||
|
||
|
||
* The point group was generated by:
|
||
|
||
Reflection in the yz-plane
|
||
Reflection in the xz-plane
|
||
Reflection in the xy-plane
|
||
|
||
* Group multiplication table
|
||
|
||
| E C2z C2y C2x i Oxy Oxz Oyz
|
||
-----+----------------------------------------
|
||
E | E C2z C2y C2x i Oxy Oxz Oyz
|
||
C2z | C2z E C2x C2y Oxy i Oyz Oxz
|
||
C2y | C2y C2x E C2z Oxz Oyz i Oxy
|
||
C2x | C2x C2y C2z E Oyz Oxz Oxy i
|
||
i | i Oxy Oxz Oyz E C2z C2y C2x
|
||
Oxy | Oxy i Oyz Oxz C2z E C2x C2y
|
||
Oxz | Oxz Oyz i Oxy C2y C2x E C2z
|
||
Oyz | Oyz Oxz Oxy i C2x C2y C2z E
|
||
|
||
* Character table
|
||
|
||
| E C2z C2y C2x i Oxy Oxz Oyz
|
||
-----+----------------------------------------
|
||
Ag | 1 1 1 1 1 1 1 1
|
||
B3u | 1 -1 -1 1 -1 1 1 -1
|
||
B2u | 1 -1 1 -1 -1 1 -1 1
|
||
B1g | 1 1 -1 -1 1 1 -1 -1
|
||
B1u | 1 1 -1 -1 -1 -1 1 1
|
||
B2g | 1 -1 1 -1 1 -1 1 -1
|
||
B3g | 1 -1 -1 1 1 -1 -1 1
|
||
Au | 1 1 1 1 -1 -1 -1 -1
|
||
|
||
* Direct product table
|
||
|
||
| Ag B3u B2u B1g B1u B2g B3g Au
|
||
-----+----------------------------------------
|
||
Ag | Ag B3u B2u B1g B1u B2g B3g Au
|
||
B3u | B3u Ag B1g B2u B2g B1u Au B3g
|
||
B2u | B2u B1g Ag B3u B3g Au B1u B2g
|
||
B1g | B1g B2u B3u Ag Au B3g B2g B1u
|
||
B1u | B1u B2g B3g Au Ag B3u B2u B1g
|
||
B2g | B2g B1u Au B3g B3u Ag B1g B2u
|
||
B3g | B3g Au B1u B2g B2u B1g Ag B3u
|
||
Au | Au B3g B2g B1u B1g B2u B3u Ag
|
||
|
||
|
||
Isotopic Masses
|
||
---------------
|
||
|
||
N _1 14.003074
|
||
N _2 14.003074
|
||
|
||
Total mass: 28.006148 amu
|
||
Natural abundance: 99.261 %
|
||
|
||
Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
|
||
|
||
|
||
Atoms and basis sets
|
||
--------------------
|
||
|
||
Number of atom types : 1
|
||
Total number of atoms: 2
|
||
|
||
Basis set used is "cc-pVQZ" from the basis set library.
|
||
|
||
label atoms charge prim cont basis
|
||
----------------------------------------------------------------------
|
||
N 2 7.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g]
|
||
----------------------------------------------------------------------
|
||
total: 2 14.0000 166 140
|
||
----------------------------------------------------------------------
|
||
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
|
||
N / 1 : 1 x 0.0000000000 2 y 0.0000000000 3 z 0.8000000000
|
||
N / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -0.8000000000
|
||
|
||
|
||
Symmetry Coordinates
|
||
--------------------
|
||
|
||
Number of coordinates in each symmetry: 1 1 1 0 1 1 1 0
|
||
|
||
Symmetry Ag ( 1)
|
||
|
||
1 N z [ 3 - 6 ]/2
|
||
|
||
Symmetry B3u ( 2)
|
||
|
||
2 N x [ 1 + 4 ]/2
|
||
|
||
Symmetry B2u ( 3)
|
||
|
||
3 N y [ 2 + 5 ]/2
|
||
|
||
Symmetry B1u ( 5)
|
||
|
||
4 N z [ 3 + 6 ]/2
|
||
|
||
Symmetry B2g ( 6)
|
||
|
||
5 N x [ 1 - 4 ]/2
|
||
|
||
Symmetry B3g ( 7)
|
||
|
||
6 N y [ 2 - 5 ]/2
|
||
|
||
|
||
Interatomic separations (in Angstrom):
|
||
--------------------------------------
|
||
|
||
N _1 N _2
|
||
------ ------
|
||
N _1: 0.000000
|
||
N _2: 0.846684 0.000000
|
||
|
||
|
||
Max interatomic separation is 0.8467 Angstrom ( 1.6000 Bohr)
|
||
between atoms 2 and 1, "N _2" and "N _1".
|
||
|
||
Min YX interatomic separation is 0.8467 Angstrom ( 1.6000 Bohr)
|
||
|
||
@ WARNING: Number of short HX and YX bond lengths: 0 1
|
||
@ WARNING: If not intentional, maybe your coordinates were in Angstrom,
|
||
@ WARNING: but "Angstrom" was not specified in .mol file
|
||
|
||
|
||
Bond distances (Angstrom):
|
||
--------------------------
|
||
|
||
atom 1 atom 2 distance
|
||
------ ------ --------
|
||
bond distance: N _2 N _1 0.846684
|
||
|
||
|
||
|
||
|
||
Principal moments of inertia (u*A**2) and principal axes
|
||
--------------------------------------------------------
|
||
|
||
IA 0.000000 0.000000 0.000000 1.000000
|
||
IB 5.019213 0.000000 1.000000 0.000000
|
||
IC 5.019213 1.000000 0.000000 0.000000
|
||
|
||
|
||
Rotational constants
|
||
--------------------
|
||
|
||
@ The molecule is linear.
|
||
|
||
B = 100688.90 MHz ( 3.358620 cm-1)
|
||
|
||
|
||
@ Nuclear repulsion energy : 30.625000000000 Hartree
|
||
|
||
|
||
Symmetry Orbitals
|
||
-----------------
|
||
|
||
Number of orbitals in each symmetry: 30 16 16 8 30 16 16 8
|
||
|
||
|
||
Symmetry Ag ( 1)
|
||
|
||
1 N s 1 + 2
|
||
2 N s 3 + 4
|
||
3 N s 5 + 6
|
||
4 N s 7 + 8
|
||
5 N s 9 + 10
|
||
6 N pz 15 - 16
|
||
7 N pz 21 - 22
|
||
8 N pz 27 - 28
|
||
9 N pz 33 - 34
|
||
10 N dxx 35 + 36
|
||
11 N dyy 41 + 42
|
||
12 N dzz 45 + 46
|
||
13 N dxx 47 + 48
|
||
14 N dyy 53 + 54
|
||
15 N dzz 57 + 58
|
||
16 N dxx 59 + 60
|
||
17 N dyy 65 + 66
|
||
18 N dzz 69 + 70
|
||
19 N fxxz 75 - 76
|
||
20 N fyyz 85 - 86
|
||
21 N fzzz 89 - 90
|
||
22 N fxxz 95 - 96
|
||
23 N fyyz 105 - 106
|
||
24 N fzzz 109 - 110
|
||
25 N g500 111 + 112
|
||
26 N g500 117 + 118
|
||
27 N g500 121 + 122
|
||
28 N g500 131 + 132
|
||
29 N g500 135 + 136
|
||
30 N g500 139 + 140
|
||
|
||
|
||
Symmetry B3u( 2)
|
||
|
||
31 N px 11 + 12
|
||
32 N px 17 + 18
|
||
33 N px 23 + 24
|
||
34 N px 29 + 30
|
||
35 N dxz 39 - 40
|
||
36 N dxz 51 - 52
|
||
37 N dxz 63 - 64
|
||
38 N fxxx 71 + 72
|
||
39 N fxyy 77 + 78
|
||
40 N fxzz 81 + 82
|
||
41 N fxxx 91 + 92
|
||
42 N fxyy 97 + 98
|
||
43 N fxzz 101 + 102
|
||
44 N g500 115 - 116
|
||
45 N g500 125 - 126
|
||
46 N g500 129 - 130
|
||
|
||
|
||
Symmetry B2u( 3)
|
||
|
||
47 N py 13 + 14
|
||
48 N py 19 + 20
|
||
49 N py 25 + 26
|
||
50 N py 31 + 32
|
||
51 N dyz 43 - 44
|
||
52 N dyz 55 - 56
|
||
53 N dyz 67 - 68
|
||
54 N fxxy 73 + 74
|
||
55 N fyyy 83 + 84
|
||
56 N fyzz 87 + 88
|
||
57 N fxxy 93 + 94
|
||
58 N fyyy 103 + 104
|
||
59 N fyzz 107 + 108
|
||
60 N g500 119 - 120
|
||
61 N g500 133 - 134
|
||
62 N g500 137 - 138
|
||
|
||
|
||
Symmetry B1g( 4)
|
||
|
||
63 N dxy 37 + 38
|
||
64 N dxy 49 + 50
|
||
65 N dxy 61 + 62
|
||
66 N fxyz 79 - 80
|
||
67 N fxyz 99 - 100
|
||
68 N g500 113 + 114
|
||
69 N g500 123 + 124
|
||
70 N g500 127 + 128
|
||
|
||
|
||
Symmetry B1u( 5)
|
||
|
||
71 N s 1 - 2
|
||
72 N s 3 - 4
|
||
73 N s 5 - 6
|
||
74 N s 7 - 8
|
||
75 N s 9 - 10
|
||
76 N pz 15 + 16
|
||
77 N pz 21 + 22
|
||
78 N pz 27 + 28
|
||
79 N pz 33 + 34
|
||
80 N dxx 35 - 36
|
||
81 N dyy 41 - 42
|
||
82 N dzz 45 - 46
|
||
83 N dxx 47 - 48
|
||
84 N dyy 53 - 54
|
||
85 N dzz 57 - 58
|
||
86 N dxx 59 - 60
|
||
87 N dyy 65 - 66
|
||
88 N dzz 69 - 70
|
||
89 N fxxz 75 + 76
|
||
90 N fyyz 85 + 86
|
||
91 N fzzz 89 + 90
|
||
92 N fxxz 95 + 96
|
||
93 N fyyz 105 + 106
|
||
94 N fzzz 109 + 110
|
||
95 N g500 111 - 112
|
||
96 N g500 117 - 118
|
||
97 N g500 121 - 122
|
||
98 N g500 131 - 132
|
||
99 N g500 135 - 136
|
||
100 N g500 139 - 140
|
||
|
||
|
||
Symmetry B2g( 6)
|
||
|
||
101 N px 11 - 12
|
||
102 N px 17 - 18
|
||
103 N px 23 - 24
|
||
104 N px 29 - 30
|
||
105 N dxz 39 + 40
|
||
106 N dxz 51 + 52
|
||
107 N dxz 63 + 64
|
||
108 N fxxx 71 - 72
|
||
109 N fxyy 77 - 78
|
||
110 N fxzz 81 - 82
|
||
111 N fxxx 91 - 92
|
||
112 N fxyy 97 - 98
|
||
113 N fxzz 101 - 102
|
||
114 N g500 115 + 116
|
||
115 N g500 125 + 126
|
||
116 N g500 129 + 130
|
||
|
||
|
||
Symmetry B3g( 7)
|
||
|
||
117 N py 13 - 14
|
||
118 N py 19 - 20
|
||
119 N py 25 - 26
|
||
120 N py 31 - 32
|
||
121 N dyz 43 + 44
|
||
122 N dyz 55 + 56
|
||
123 N dyz 67 + 68
|
||
124 N fxxy 73 - 74
|
||
125 N fyyy 83 - 84
|
||
126 N fyzz 87 - 88
|
||
127 N fxxy 93 - 94
|
||
128 N fyyy 103 - 104
|
||
129 N fyzz 107 - 108
|
||
130 N g500 119 + 120
|
||
131 N g500 133 + 134
|
||
132 N g500 137 + 138
|
||
|
||
|
||
Symmetry Au ( 8)
|
||
|
||
133 N dxy 37 - 38
|
||
134 N dxy 49 - 50
|
||
135 N dxy 61 - 62
|
||
136 N fxyz 79 + 80
|
||
137 N fxyz 99 + 100
|
||
138 N g500 113 - 114
|
||
139 N g500 123 - 124
|
||
140 N g500 127 - 128
|
||
|
||
Symmetries of electric field: B3u(2) B2u(3) B1u(5)
|
||
|
||
Symmetries of magnetic field: B3g(7) B2g(6) B1g(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
|
||
--------------------------------------
|
||
|
||
All dipole components are zero by symmetry
|
||
|
||
|
||
Time used in DERHAM is 0.15 seconds
|
||
|
||
Threshold for neglecting two-electron integrals: 1.00D-12
|
||
HERMIT - Number of two-electron integrals written: 6230657 ( 12.8% )
|
||
HERMIT - Megabytes written: 71.348
|
||
|
||
Time used in TWOINT is 3.50 seconds
|
||
Total CPU time used in HERMIT: 3.87 seconds
|
||
Total wall time used in HERMIT: 1.02 seconds
|
||
|
||
|
||
.----------------------------------.
|
||
| End of Integral Section (HERMIT) |
|
||
`----------------------------------'
|
||
|
||
|
||
|
||
.--------------------------------------------.
|
||
| Starting in Wave Function Section (SIRIUS) |
|
||
`--------------------------------------------'
|
||
|
||
NCCEXCI for singlet: 3 3 3 3 3 3 3 3
|
||
NCCEXCI for triplet: 3 3 3 3 3 3 3 3
|
||
|
||
*** Output from Huckel module :
|
||
|
||
Using EWMO model: F
|
||
Using EHT model: T
|
||
Number of Huckel orbitals each symmetry: 3 1 1 0 3 1 1 0
|
||
|
||
Huckel EHT eigenvalues for symmetry : 1
|
||
-15.787787 -1.430395 -0.399542
|
||
|
||
Huckel EHT eigenvalues for symmetry : 2
|
||
-0.703235
|
||
|
||
Huckel EHT eigenvalues for symmetry : 3
|
||
-0.703235
|
||
|
||
Huckel EHT eigenvalues for symmetry : 5
|
||
-15.729670 -0.788625 -0.141581
|
||
|
||
Huckel EHT eigenvalues for symmetry : 6
|
||
-0.314165
|
||
|
||
Huckel EHT eigenvalues for symmetry : 7
|
||
-0.314165
|
||
|
||
**********************************************************************
|
||
*SIRIUS* a direct, restricted step, second order MCSCF program *
|
||
**********************************************************************
|
||
|
||
|
||
Date and time (Linux) : Fri Jan 24 07:44:38 2020
|
||
Host name : nazare116
|
||
|
||
Title lines from ".mol" input file:
|
||
N2/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 EHT " input option
|
||
|
||
Wave function specification
|
||
============================
|
||
|
||
For the specification of the Coupled Cluster: see later.
|
||
|
||
@ Wave function type --- CC ---
|
||
@ Number of closed shell electrons 14
|
||
@ Number of electrons in active shells 0
|
||
@ Total charge of the molecule 0
|
||
|
||
@ Spin multiplicity and 2 M_S 1 0
|
||
@ Total number of symmetries 8 (point group: D2h)
|
||
@ Reference state symmetry 1 (irrep name : Ag )
|
||
|
||
Orbital specifications
|
||
======================
|
||
@ Abelian symmetry species All | 1 2 3 4 5 6 7 8
|
||
@ | Ag B3u B2u B1g B1u B2g B3g Au
|
||
--- | --- --- --- --- --- --- --- ---
|
||
@ Total number of orbitals 140 | 30 16 16 8 30 16 16 8
|
||
@ Number of basis functions 140 | 30 16 16 8 30 16 16 8
|
||
|
||
** Automatic occupation of RHF orbitals **
|
||
|
||
-- Initial occupation of symmetries is determined from extended Huckel guess.
|
||
-- Initial occupation of symmetries is :
|
||
@ Occupied SCF orbitals 7 | 3 1 1 0 2 0 0 0
|
||
|
||
Maximum number of Fock iterations 0
|
||
Maximum number of DIIS iterations 60
|
||
Maximum number of QC-SCF iterations 60
|
||
Threshold for SCF convergence 1.00D-06
|
||
|
||
|
||
Changes of defaults for CC:
|
||
---------------------------
|
||
|
||
|
||
-Iterative triple excitations included
|
||
-Excitation energies calculated
|
||
|
||
|
||
|
||
***********************************************
|
||
***** DIIS acceleration of SCF iterations *****
|
||
***********************************************
|
||
|
||
C1-DIIS algorithm; max error vectors = 8
|
||
|
||
Automatic occupation of symmetries with 14 electrons.
|
||
|
||
Iter Total energy Error norm Delta(E) SCF occupation
|
||
-----------------------------------------------------------------------------
|
||
|
||
Calculating AOSUPINT
|
||
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
|
||
Threshold for discarding integrals : 1.00D-12 )
|
||
CPU time used in FORMSUP is 0.24 seconds
|
||
WALL time used in FORMSUP is 0.24 seconds
|
||
@ 1 -108.063044694 4.58D+00 -1.08D+02 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 1.990780
|
||
@ MULPOP N _1 -0.00; N _2 -0.00;
|
||
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
|
||
-----------------------------------------------------------------------------
|
||
@ 2 -108.666803552 1.15D+00 -6.04D-01 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 1.961639
|
||
@ MULPOP N _1 0.00; N _2 0.00;
|
||
2 Level shift: doubly occupied orbital energies shifted by -1.00D-01
|
||
-----------------------------------------------------------------------------
|
||
@ 3 -108.705087845 1.78D-01 -3.83D-02 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 1.974366
|
||
@ MULPOP N _1 -0.00; N _2 -0.00;
|
||
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 4 -108.707510471 4.07D-02 -2.42D-03 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 1.974188
|
||
@ MULPOP N _1 -0.00; N _2 -0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 5 -108.707669308 4.57D-03 -1.59D-04 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 1.974402
|
||
@ MULPOP N _1 0.00; N _2 0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 6 -108.707671726 4.92D-04 -2.42D-06 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 1.974402
|
||
@ MULPOP N _1 0.00; N _2 0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 7 -108.707671750 8.12D-05 -2.37D-08 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 1.974406
|
||
@ MULPOP N _1 -0.00; N _2 -0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 8 -108.707671750 1.22D-05 -7.47D-10 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 1.974405
|
||
@ MULPOP N _1 0.00; N _2 0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 9 -108.707671750 8.46D-07 -1.54D-11 3 1 1 0 2 0 0 0
|
||
|
||
@ *** DIIS converged in 9 iterations !
|
||
@ Converged SCF energy, gradient: -108.707671750347 8.46D-07
|
||
- total time used in SIRFCK : 0.00 seconds
|
||
|
||
|
||
*** SCF orbital energy analysis ***
|
||
|
||
Only the 20 lowest virtual orbital energies printed in each symmetry.
|
||
|
||
Number of electrons : 14
|
||
Orbital occupations : 3 1 1 0 2 0 0 0
|
||
|
||
Sym Hartree-Fock orbital energies
|
||
|
||
1 Ag -15.59527671 -1.64108407 -0.65412631 0.29737609 0.38838621
|
||
0.77473393 1.06830576 1.23119066 1.64244833 2.54514450
|
||
2.58785124 3.04920841 3.11242480 3.46568031 5.05922124
|
||
6.63712244 6.77009331 7.44725379 7.46226820 8.84981168
|
||
9.09274665 9.37764495 9.52132334
|
||
|
||
2 B3u -0.75211442 0.32757311 1.12511292 1.29164703 2.44513369
|
||
2.77869221 3.11873377 3.89990557 6.90618271 7.21808099
|
||
8.56954393 8.67263685 8.76028943 10.84666276 13.40554248
|
||
26.23057941
|
||
|
||
3 B2u -0.75211442 0.32757311 1.12511292 1.29164703 2.44513369
|
||
2.77869221 3.11873377 3.89990557 6.90618271 7.21808099
|
||
8.56954393 8.67263685 8.76028943 10.84666276 13.40554248
|
||
26.23057941
|
||
|
||
4 B1g 0.77473411 2.54514458 3.11242497 6.77009331 7.44725407
|
||
8.84981230 9.37764451 10.36740959
|
||
|
||
5 B1u -15.57135350 -0.68824983 0.27827607 0.61708444 0.99137797
|
||
1.17423341 1.43574347 1.98879321 2.69670290 2.98212529
|
||
3.60260510 3.62694871 4.17570250 4.59452219 6.59638903
|
||
7.40545394 7.64060827 8.02091045 8.45036356 9.85374454
|
||
10.15645644 12.09926877
|
||
|
||
6 B2g 0.26657288 0.59773535 1.36895217 1.88217968 3.02737877
|
||
3.08930001 3.56198434 5.51039441 8.01933554 8.61539651
|
||
8.91251106 9.43356492 10.41441586 14.52294994 19.24400126
|
||
27.71285509
|
||
|
||
7 B3g 0.26657288 0.59773535 1.36895217 1.88217968 3.02737877
|
||
3.08930001 3.56198434 5.51039441 8.01933554 8.61539651
|
||
8.91251106 9.43356492 10.41441586 14.52294994 19.24400126
|
||
27.71285509
|
||
|
||
8 Au 1.17423354 2.98212543 4.17570264 7.64060827 8.02091036
|
||
9.85375014 12.25877563 13.58253087
|
||
|
||
E(LUMO) : 0.26657288 au (symmetry 6)
|
||
- E(HOMO) : -0.65412631 au (symmetry 1)
|
||
------------------------------------------
|
||
gap : 0.92069919 au
|
||
|
||
NOTE: MOLECULAR ORBITALS ARE NOT CANONICAL HARTREE-FOCK ORBITALS
|
||
|
||
Largest off-diagonal Fock matrix element is 5.96D-02
|
||
|
||
--- Writing SIRIFC interface file
|
||
|
||
CPU and wall time for SCF : 0.598 0.327
|
||
|
||
|
||
.-----------------------------------.
|
||
| --- Final results from SIRIUS --- |
|
||
`-----------------------------------'
|
||
|
||
|
||
@ Spin multiplicity: 1
|
||
@ Spatial symmetry: 1 ( irrep Ag in D2h )
|
||
@ Total charge of molecule: 0
|
||
|
||
@ Final HF energy: -108.707671750347
|
||
@ Nuclear repulsion: 30.625000000000
|
||
@ Electronic energy: -139.332671750347
|
||
|
||
@ Final gradient norm: 0.000000845880
|
||
|
||
|
||
Date and time (Linux) : Fri Jan 24 07:44:38 2020
|
||
Host name : nazare116
|
||
|
||
|
||
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
|
||
|
||
File label for MO orbitals: 24Jan20 FOCKDIIS
|
||
|
||
(Only coefficients > 0.0100 are printed.)
|
||
|
||
Molecular orbitals for symmetry species 1 (Ag )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :s 0.7081 -0.0188 0.0037 0.0939 -0.0142 0.0000 0.1321
|
||
2 N :s 0.0141 0.7341 0.1893 0.1391 0.0066 0.0000 0.8468
|
||
3 N :s 0.0001 -0.0083 -0.0220 -0.8250 0.6177 0.0000 -2.3795
|
||
4 N :s -0.0036 -0.1684 0.0898 -0.1100 0.3245 -0.0000 0.0536
|
||
5 N :s -0.0044 -0.1709 0.2306 3.0804 -0.7023 -0.0000 2.8726
|
||
6 N :pz -0.0117 -0.5182 0.7534 -0.2074 -0.1457 -0.0000 -0.1979
|
||
7 N :pz 0.0028 0.0153 -0.0055 0.2356 0.3089 0.0000 0.0682
|
||
8 N :pz 0.0063 0.2043 -0.1671 -0.9984 -1.4830 -0.0000 0.2782
|
||
9 N :pz 0.0028 0.1163 -0.0883 0.1933 2.3288 0.0000 -2.0601
|
||
10 N :dxx -0.0008 -0.0017 0.0021 -0.0311 0.0089 -0.0809 -0.0600
|
||
11 N :dyy -0.0008 -0.0017 0.0021 -0.0311 0.0089 0.0809 -0.0600
|
||
12 N :dzz 0.0003 0.0113 -0.0092 -0.0282 0.0009 0.0000 0.0021
|
||
13 N :dxx -0.0008 -0.0069 0.0049 -0.0561 0.0215 0.3542 -0.1246
|
||
14 N :dyy -0.0008 -0.0069 0.0049 -0.0561 0.0215 -0.3542 -0.1246
|
||
15 N :dzz -0.0009 0.0013 0.0004 -0.0706 0.0920 0.0000 -0.2888
|
||
16 N :dxx -0.0001 -0.0013 -0.0094 -0.5737 0.3077 -0.3126 -1.2443
|
||
17 N :dyy -0.0001 -0.0013 -0.0094 -0.5737 0.3077 0.3126 -1.2443
|
||
18 N :dzz -0.0001 0.0030 -0.0123 -0.6087 -0.1669 -0.0000 0.3745
|
||
19 N :fxxz 0.0002 0.0005 -0.0018 0.0079 0.0137 0.0025 -0.0068
|
||
20 N :fyyz 0.0002 0.0005 -0.0018 0.0079 0.0137 -0.0025 -0.0068
|
||
21 N :fzzz -0.0002 -0.0022 0.0014 0.0055 0.0098 0.0000 -0.0105
|
||
22 N :fxxz -0.0001 -0.0062 0.0053 0.1111 0.1569 -0.0009 -0.0097
|
||
23 N :fyyz -0.0001 -0.0062 0.0053 0.1111 0.1569 0.0009 -0.0097
|
||
24 N :fzzz -0.0002 -0.0073 0.0059 0.1083 0.2422 0.0000 -0.2554
|
||
25 N :g500 -0.0000 0.0003 -0.0002 -0.0094 0.0057 -0.0339 -0.0237
|
||
26 N :g500 -0.0001 0.0005 -0.0005 -0.0188 0.0114 0.0000 -0.0474
|
||
27 N :g500 -0.0001 0.0012 -0.0008 -0.0171 0.0020 -0.0363 -0.0185
|
||
28 N :g500 -0.0000 0.0003 -0.0002 -0.0094 0.0057 0.0339 -0.0237
|
||
29 N :g500 -0.0001 0.0012 -0.0008 -0.0171 0.0020 0.0363 -0.0185
|
||
30 N :g500 0.0001 0.0015 -0.0016 -0.0067 -0.0072 -0.0000 0.0208
|
||
|
||
Orbital 8 9 10 11 12 13
|
||
1 N :s -0.1931 0.0232 -0.0000 0.1973 0.3607 0.0000
|
||
2 N :s -1.1016 0.1283 -0.0000 0.4745 0.8556 0.0000
|
||
3 N :s 0.9072 1.0912 -0.0000 -5.4390 -2.9603 0.0000
|
||
4 N :s -3.1105 6.1760 0.0000 5.6776 6.8038 -0.0000
|
||
5 N :s -2.1450 -0.9536 0.0000 2.1575 2.0602 -0.0000
|
||
6 N :pz -0.4958 -0.3689 0.0000 0.1041 -0.3616 -0.0000
|
||
7 N :pz -0.0971 -4.9996 -0.0000 -1.2639 0.1516 -0.0000
|
||
8 N :pz 0.7322 19.5850 0.0000 5.7729 -1.5791 0.0000
|
||
9 N :pz -1.1950 0.9219 -0.0000 -1.5634 0.7238 0.0000
|
||
10 N :dxx 0.0489 0.0024 0.1578 -0.0923 -0.1327 -0.1081
|
||
11 N :dyy 0.0489 0.0024 -0.1578 -0.0923 -0.1327 0.1081
|
||
12 N :dzz 0.0848 -0.0712 -0.0000 -0.0580 -0.1660 0.0000
|
||
13 N :dxx 0.1042 -0.1112 -1.0430 -0.2849 -0.3135 0.7862
|
||
14 N :dyy 0.1042 -0.1112 1.0430 -0.2849 -0.3135 -0.7862
|
||
15 N :dzz -0.0350 0.4593 -0.0000 -0.6665 -0.0480 -0.0000
|
||
16 N :dxx 0.5577 0.6911 0.2463 -1.2413 -0.8653 -0.1387
|
||
17 N :dyy 0.5577 0.6911 -0.2463 -1.2413 -0.8653 0.1387
|
||
18 N :dzz 2.0117 -3.3926 0.0000 -0.0984 -1.8215 -0.0000
|
||
19 N :fxxz -0.0133 -0.0863 -0.0128 -0.0556 0.0316 -0.0363
|
||
20 N :fyyz -0.0133 -0.0863 0.0128 -0.0556 0.0316 0.0363
|
||
21 N :fzzz -0.0174 -0.0335 -0.0000 -0.0400 0.0425 0.0000
|
||
22 N :fxxz -0.1134 -1.9762 0.1665 -0.6640 0.2765 0.3187
|
||
23 N :fyyz -0.1134 -1.9762 -0.1665 -0.6640 0.2765 -0.3187
|
||
24 N :fzzz -0.2971 -1.5348 -0.0000 -1.1933 0.6217 -0.0000
|
||
25 N :g500 0.0124 0.0076 0.0785 -0.0468 -0.0368 -0.0485
|
||
26 N :g500 0.0248 0.0151 -0.0000 -0.0936 -0.0735 0.0000
|
||
27 N :g500 0.0406 -0.0250 0.0848 -0.0416 -0.0972 -0.0501
|
||
28 N :g500 0.0124 0.0076 -0.0785 -0.0468 -0.0368 0.0485
|
||
29 N :g500 0.0406 -0.0250 -0.0848 -0.0416 -0.0972 0.0501
|
||
30 N :g500 0.0442 -0.1027 0.0000 0.0247 -0.0888 -0.0000
|
||
|
||
Molecular orbitals for symmetry species 2 (B3u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :px 0.7005 -0.2494 0.1004 -0.6728 -0.0000 0.1216 -0.6473
|
||
2 N :px -0.0162 0.6729 0.6394 -1.9682 0.0000 0.3795 2.0106
|
||
3 N :px -0.0723 -2.9390 -3.2873 7.9761 0.0000 -2.7667 -8.4588
|
||
4 N :px -0.0905 1.0574 0.4559 -0.6661 0.0000 0.2419 0.7294
|
||
5 N :dxz -0.0124 0.0038 -0.1666 -0.0568 0.0000 -0.2784 0.0408
|
||
6 N :dxz -0.0360 0.0256 0.8146 0.4311 -0.0000 2.4041 -0.2857
|
||
7 N :dxz -0.0231 0.0042 -1.0708 -0.3937 0.0000 -1.0690 0.2992
|
||
8 N :fxxx -0.0001 0.0187 0.0159 -0.0481 -0.0144 0.0161 0.0698
|
||
9 N :fxyy -0.0001 0.0187 0.0159 -0.0481 0.0433 0.0161 0.0698
|
||
10 N :fxzz 0.0045 0.0175 0.0077 -0.0606 -0.0000 -0.0227 0.0892
|
||
11 N :fxxx -0.0003 0.3228 0.2977 -0.9269 0.1281 0.2305 1.2944
|
||
12 N :fxyy -0.0003 0.3228 0.2977 -0.9269 -0.3842 0.2305 1.2944
|
||
13 N :fxzz 0.0047 0.3208 0.4233 -0.8850 0.0000 0.7100 1.0000
|
||
14 N :g500 0.0006 -0.0000 -0.0648 -0.0329 0.0021 -0.1358 0.0145
|
||
15 N :g500 0.0006 -0.0000 -0.0648 -0.0329 -0.0062 -0.1358 0.0145
|
||
16 N :g500 -0.0006 0.0005 -0.0911 -0.0439 0.0000 -0.2202 0.0363
|
||
|
||
Orbital 8 9 10 11
|
||
1 N :px -0.3135 -0.0000 -0.2258 1.4571
|
||
2 N :px -0.9921 0.0000 -0.0385 -1.0069
|
||
3 N :px 0.6567 -0.0000 3.0117 -0.6304
|
||
4 N :px 0.1010 0.0000 -0.1581 -0.3351
|
||
5 N :dxz -0.0509 0.0000 1.5206 -0.0047
|
||
6 N :dxz 0.2973 -0.0000 -6.9956 1.8506
|
||
7 N :dxz -0.7748 -0.0000 0.9354 -0.4912
|
||
8 N :fxxx 0.0059 0.0266 0.0040 0.0372
|
||
9 N :fxyy 0.0059 -0.0797 0.0040 0.0372
|
||
10 N :fxzz -0.0736 0.0000 0.0344 -0.4736
|
||
11 N :fxxx -0.2895 -0.0316 -0.3370 -0.1360
|
||
12 N :fxyy -0.2895 0.0949 -0.3370 -0.1360
|
||
13 N :fxzz 0.8802 0.0000 -0.7232 0.6182
|
||
14 N :g500 -0.0132 -0.1195 0.5602 -0.1610
|
||
15 N :g500 -0.0132 0.3584 0.5602 -0.1610
|
||
16 N :g500 -0.0737 0.0000 0.9594 -0.3447
|
||
|
||
Molecular orbitals for symmetry species 3 (B2u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :py 0.7005 -0.2494 0.1004 -0.6728 0.0000 0.1216 -0.6473
|
||
2 N :py -0.0162 0.6729 0.6394 -1.9682 0.0000 0.3795 2.0106
|
||
3 N :py -0.0723 -2.9390 -3.2873 7.9761 -0.0000 -2.7667 -8.4588
|
||
4 N :py -0.0905 1.0574 0.4559 -0.6661 -0.0000 0.2419 0.7294
|
||
5 N :dyz -0.0124 0.0038 -0.1666 -0.0568 0.0000 -0.2784 0.0408
|
||
6 N :dyz -0.0360 0.0256 0.8146 0.4311 -0.0000 2.4041 -0.2857
|
||
7 N :dyz -0.0231 0.0042 -1.0708 -0.3937 0.0000 -1.0690 0.2992
|
||
8 N :fxxy -0.0001 0.0187 0.0159 -0.0481 0.0433 0.0161 0.0698
|
||
9 N :fyyy -0.0001 0.0187 0.0159 -0.0481 -0.0144 0.0161 0.0698
|
||
10 N :fyzz 0.0045 0.0175 0.0077 -0.0606 -0.0000 -0.0227 0.0892
|
||
11 N :fxxy -0.0003 0.3228 0.2977 -0.9269 -0.3842 0.2305 1.2944
|
||
12 N :fyyy -0.0003 0.3228 0.2977 -0.9269 0.1281 0.2305 1.2944
|
||
13 N :fyzz 0.0047 0.3208 0.4233 -0.8850 0.0000 0.7100 1.0000
|
||
14 N :g500 0.0006 -0.0000 -0.0648 -0.0329 -0.0062 -0.1358 0.0145
|
||
15 N :g500 0.0006 -0.0000 -0.0648 -0.0329 0.0021 -0.1358 0.0145
|
||
16 N :g500 -0.0006 0.0005 -0.0911 -0.0439 0.0000 -0.2202 0.0363
|
||
|
||
Orbital 8 9 10 11
|
||
1 N :py -0.3135 -0.0000 -0.2258 1.4571
|
||
2 N :py -0.9921 0.0000 -0.0385 -1.0069
|
||
3 N :py 0.6567 0.0000 3.0117 -0.6304
|
||
4 N :py 0.1010 0.0000 -0.1581 -0.3351
|
||
5 N :dyz -0.0509 0.0000 1.5206 -0.0047
|
||
6 N :dyz 0.2973 -0.0000 -6.9956 1.8506
|
||
7 N :dyz -0.7748 0.0000 0.9354 -0.4912
|
||
8 N :fxxy 0.0059 -0.0797 0.0040 0.0372
|
||
9 N :fyyy 0.0059 0.0266 0.0040 0.0372
|
||
10 N :fyzz -0.0736 0.0000 0.0344 -0.4736
|
||
11 N :fxxy -0.2895 0.0949 -0.3370 -0.1360
|
||
12 N :fyyy -0.2895 -0.0316 -0.3370 -0.1360
|
||
13 N :fyzz 0.8802 -0.0000 -0.7232 0.6182
|
||
14 N :g500 -0.0132 0.3584 0.5602 -0.1610
|
||
15 N :g500 -0.0132 -0.1195 0.5602 -0.1610
|
||
16 N :g500 -0.0737 0.0000 0.9594 -0.3447
|
||
|
||
Molecular orbitals for symmetry species 4 (B1g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :dxy 0.1618 -0.3158 -0.2163 -0.0000 1.2770 1.5284 1.7780
|
||
2 N :dxy -0.7087 2.0869 1.5729 0.0000 -5.4258 -6.1021 -6.5500
|
||
3 N :dxy 0.6252 -0.4927 -0.2774 0.0000 0.4461 0.4305 0.4291
|
||
4 N :fxyz -0.0049 0.0255 -0.0727 -0.0000 -0.3521 0.6799 -0.2982
|
||
5 N :fxyz 0.0017 -0.3331 0.6375 0.0000 0.1185 -0.4211 0.1768
|
||
6 N :g500 0.0679 -0.1570 -0.0970 -0.1894 0.5062 0.5857 0.7628
|
||
7 N :g500 0.0679 -0.1570 -0.0970 0.1894 0.5062 0.5857 0.7628
|
||
8 N :g500 0.0726 -0.1698 -0.1004 -0.0000 0.8000 0.8010 0.2849
|
||
|
||
Orbital 8
|
||
1 N :dxy -1.8693
|
||
2 N :dxy 12.2286
|
||
3 N :dxy -0.6078
|
||
4 N :fxyz -0.0555
|
||
5 N :fxyz 0.0370
|
||
6 N :g500 -1.3812
|
||
7 N :g500 -1.3812
|
||
8 N :g500 -1.3369
|
||
|
||
Molecular orbitals for symmetry species 5 (B1u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :s 0.7096 -0.0029 0.0272 0.0959 -0.0355 -0.0000 -0.1521
|
||
2 N :s 0.0106 0.5781 0.3136 0.2543 0.1961 -0.0000 -0.7447
|
||
3 N :s 0.0011 0.0058 0.4266 -1.9409 -1.3221 0.0000 3.6925
|
||
4 N :s 0.0008 0.0341 11.3642 -11.3005 -29.9149 0.0000 17.8171
|
||
5 N :s -0.0043 -0.0237 16.3674 44.0224 -14.8073 -0.0000 -35.3272
|
||
6 N :pz -0.0080 0.3804 0.1211 -0.1282 0.0899 -0.0000 -0.4922
|
||
7 N :pz 0.0044 -0.0019 0.5141 -0.5939 -1.2980 0.0000 1.3107
|
||
8 N :pz -0.0024 -0.0575 -10.4896 7.3328 26.6407 -0.0000 -17.0729
|
||
9 N :pz 0.0020 0.0041 -5.8787 -9.8680 5.2771 0.0000 6.9186
|
||
10 N :dxx -0.0008 0.0017 -0.0067 -0.0397 0.0155 -0.0677 0.0699
|
||
11 N :dyy -0.0008 0.0017 -0.0067 -0.0397 0.0155 0.0677 0.0699
|
||
12 N :dzz -0.0001 0.0007 -0.0302 -0.0151 0.0604 -0.0000 -0.0054
|
||
13 N :dxx -0.0003 0.0016 -0.0522 -0.0600 0.1287 0.2835 0.0989
|
||
14 N :dyy -0.0003 0.0016 -0.0522 -0.0600 0.1287 -0.2835 0.0989
|
||
15 N :dzz -0.0017 0.0037 0.6548 -0.6750 -1.6832 0.0000 1.4899
|
||
16 N :dxx 0.0002 0.0117 0.0808 -2.2215 -0.5307 -0.7668 3.4071
|
||
17 N :dyy 0.0002 0.0117 0.0808 -2.2215 -0.5307 0.7668 3.4071
|
||
18 N :dzz 0.0007 0.0070 1.6342 -2.7438 -4.5640 0.0000 4.2398
|
||
19 N :fxxz 0.0000 0.0007 0.0187 -0.0177 -0.0459 -0.0034 0.0424
|
||
20 N :fyyz 0.0000 0.0007 0.0187 -0.0177 -0.0459 0.0034 0.0424
|
||
21 N :fzzz -0.0000 -0.0001 -0.0174 0.0120 0.0432 -0.0000 -0.0282
|
||
22 N :fxxz 0.0006 0.0046 0.5061 -0.4641 -1.2786 0.1319 1.0664
|
||
23 N :fyyz 0.0006 0.0046 0.5061 -0.4641 -1.2786 -0.1319 1.0664
|
||
24 N :fzzz 0.0006 0.0037 0.3534 -0.3762 -0.8917 0.0000 0.8522
|
||
25 N :g500 -0.0001 0.0003 -0.0019 -0.0149 0.0031 -0.0268 0.0261
|
||
26 N :g500 -0.0002 0.0006 -0.0037 -0.0298 0.0061 -0.0000 0.0522
|
||
27 N :g500 -0.0000 0.0001 -0.0236 -0.0126 0.0515 -0.0457 0.0098
|
||
28 N :g500 -0.0001 0.0003 -0.0019 -0.0149 0.0031 0.0268 0.0261
|
||
29 N :g500 -0.0000 0.0001 -0.0236 -0.0126 0.0515 0.0457 0.0098
|
||
30 N :g500 0.0001 0.0000 -0.0136 0.0012 0.0299 -0.0000 -0.0114
|
||
|
||
Orbital 8 9 10 11 12
|
||
1 N :s 0.1909 -0.1158 -0.0000 0.3441 -0.0115
|
||
2 N :s 1.3052 -0.4053 -0.0000 0.6078 -0.1118
|
||
3 N :s -0.7540 6.7227 -0.0000 -7.1410 3.3644
|
||
4 N :s 37.8951 44.4021 -0.0000 33.3218 -5.7671
|
||
5 N :s 27.0824 -13.0833 0.0000 29.8422 5.5304
|
||
6 N :pz -0.3848 1.0494 -0.0000 0.5338 -0.0665
|
||
7 N :pz 1.2491 3.9371 -0.0000 -0.1140 0.2193
|
||
8 N :pz -31.7416 -52.2830 0.0000 -16.0146 -3.2347
|
||
9 N :pz -6.9374 0.8131 -0.0000 -6.5540 -1.2611
|
||
10 N :dxx -0.0516 0.0558 0.0923 -0.1846 -0.0137
|
||
11 N :dyy -0.0516 0.0558 -0.0923 -0.1846 -0.0137
|
||
12 N :dzz -0.1295 -0.0527 0.0000 -0.1497 0.0578
|
||
13 N :dxx -0.2568 -0.0247 -0.5799 -0.6516 0.2736
|
||
14 N :dyy -0.2568 -0.0247 0.5799 -0.6516 0.2736
|
||
15 N :dzz 1.5992 4.0790 -0.0000 0.0196 0.3412
|
||
16 N :dxx -1.0823 3.4554 0.7664 -2.9505 -0.2218
|
||
17 N :dyy -1.0823 3.4554 -0.7664 -2.9505 -0.2218
|
||
18 N :dzz 3.6486 7.9678 -0.0000 0.1720 0.4379
|
||
19 N :fxxz 0.0459 0.1153 0.0059 0.0097 0.0022
|
||
20 N :fyyz 0.0459 0.1153 -0.0059 0.0097 0.0022
|
||
21 N :fzzz -0.0493 -0.0867 0.0000 -0.0402 0.0340
|
||
22 N :fxxz 1.3238 3.2775 -0.6678 0.1501 1.3752
|
||
23 N :fyyz 1.3238 3.2775 0.6678 0.1501 1.3752
|
||
24 N :fzzz 0.8892 2.4749 -0.0000 -0.0569 0.1994
|
||
25 N :g500 -0.0218 0.0262 0.0448 -0.0699 -0.0015
|
||
26 N :g500 -0.0436 0.0524 0.0000 -0.1397 -0.0031
|
||
27 N :g500 -0.0908 -0.0427 0.1171 -0.1358 -0.0264
|
||
28 N :g500 -0.0218 0.0262 -0.0448 -0.0699 -0.0015
|
||
29 N :g500 -0.0908 -0.0427 -0.1171 -0.1358 -0.0264
|
||
30 N :g500 -0.0455 -0.0426 0.0000 -0.0494 0.0461
|
||
|
||
Molecular orbitals for symmetry species 6 (B2g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :px 0.4252 0.6073 0.5819 -0.5786 -0.5242 0.0000 -0.5854
|
||
2 N :px 0.2627 -0.7409 -0.3407 -4.5848 1.8363 -0.0000 3.9636
|
||
3 N :px -0.7775 2.3310 8.0027 26.2969 -0.3317 0.0000 -23.7917
|
||
4 N :px 1.6585 -2.8004 2.4611 -0.1857 2.0009 -0.0000 0.3613
|
||
5 N :dxz -0.0029 0.0379 -0.0328 0.0713 -0.0971 -0.0000 0.0091
|
||
6 N :dxz 0.0392 -0.0803 -0.5653 -1.5406 -0.2451 0.0000 0.9309
|
||
7 N :dxz -0.2415 0.8427 -4.6025 -4.7208 -2.9400 -0.0000 3.7536
|
||
8 N :fxxx 0.0075 -0.0188 -0.0041 -0.1024 0.0515 0.0159 0.1085
|
||
9 N :fxyy 0.0075 -0.0188 -0.0041 -0.1024 0.0515 -0.0476 0.1085
|
||
10 N :fxzz 0.0049 -0.0147 0.0477 0.0364 0.0950 -0.0000 0.0255
|
||
11 N :fxxx 0.1132 -0.3070 -0.3058 -2.2097 0.5782 -0.2023 2.4318
|
||
12 N :fxyy 0.1132 -0.3070 -0.3058 -2.2097 0.5782 0.6069 2.4318
|
||
13 N :fxzz 0.1466 -0.4128 0.3361 -1.4517 1.7140 -0.0000 1.3279
|
||
14 N :g500 -0.0049 0.0179 -0.0127 0.0569 -0.0643 0.0079 -0.0071
|
||
15 N :g500 -0.0049 0.0179 -0.0127 0.0569 -0.0643 -0.0238 -0.0071
|
||
16 N :g500 -0.0065 0.0213 -0.0692 -0.0393 -0.1301 -0.0000 0.0695
|
||
|
||
Orbital 8 9 10
|
||
1 N :px -0.8240 -1.9368 -0.0000
|
||
2 N :px -2.2135 -1.3068 -0.0000
|
||
3 N :px 0.6920 1.1317 0.0000
|
||
4 N :px -1.0200 -0.0649 0.0000
|
||
5 N :dxz 0.3462 -0.3428 0.0000
|
||
6 N :dxz 1.4312 4.0987 -0.0000
|
||
7 N :dxz 2.3096 1.0942 -0.0000
|
||
8 N :fxxx -0.0528 0.0160 -0.0988
|
||
9 N :fxyy -0.0528 0.0160 0.2963
|
||
10 N :fxzz -0.1253 -0.3856 0.0000
|
||
11 N :fxxx -0.5560 -0.3115 0.1299
|
||
12 N :fxyy -0.5560 -0.3115 -0.3897
|
||
13 N :fxzz -1.9013 -1.1842 -0.0000
|
||
14 N :g500 0.1837 -0.4126 -0.1674
|
||
15 N :g500 0.1837 -0.4126 0.5023
|
||
16 N :g500 0.2717 0.1704 0.0000
|
||
|
||
Molecular orbitals for symmetry species 7 (B3g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :py 0.4252 0.6073 0.5819 -0.5786 -0.5242 0.0000 -0.5854
|
||
2 N :py 0.2627 -0.7409 -0.3407 -4.5848 1.8363 0.0000 3.9636
|
||
3 N :py -0.7775 2.3310 8.0027 26.2969 -0.3317 -0.0000 -23.7917
|
||
4 N :py 1.6585 -2.8004 2.4611 -0.1857 2.0009 -0.0000 0.3613
|
||
5 N :dyz -0.0029 0.0379 -0.0328 0.0713 -0.0971 -0.0000 0.0091
|
||
6 N :dyz 0.0392 -0.0803 -0.5653 -1.5406 -0.2451 0.0000 0.9309
|
||
7 N :dyz -0.2415 0.8427 -4.6025 -4.7208 -2.9400 0.0000 3.7536
|
||
8 N :fxxy 0.0075 -0.0188 -0.0041 -0.1024 0.0515 -0.0476 0.1085
|
||
9 N :fyyy 0.0075 -0.0188 -0.0041 -0.1024 0.0515 0.0159 0.1085
|
||
10 N :fyzz 0.0049 -0.0147 0.0477 0.0364 0.0950 -0.0000 0.0255
|
||
11 N :fxxy 0.1132 -0.3070 -0.3058 -2.2097 0.5782 0.6069 2.4318
|
||
12 N :fyyy 0.1132 -0.3070 -0.3058 -2.2097 0.5782 -0.2023 2.4318
|
||
13 N :fyzz 0.1466 -0.4128 0.3361 -1.4517 1.7140 0.0000 1.3279
|
||
14 N :g500 -0.0049 0.0179 -0.0127 0.0569 -0.0643 -0.0238 -0.0071
|
||
15 N :g500 -0.0049 0.0179 -0.0127 0.0569 -0.0643 0.0079 -0.0071
|
||
16 N :g500 -0.0065 0.0213 -0.0692 -0.0393 -0.1301 -0.0000 0.0695
|
||
|
||
Orbital 8 9 10
|
||
1 N :py -0.8240 -1.9368 -0.0000
|
||
2 N :py -2.2135 -1.3068 -0.0000
|
||
3 N :py 0.6920 1.1317 0.0000
|
||
4 N :py -1.0200 -0.0649 -0.0000
|
||
5 N :dyz 0.3462 -0.3428 0.0000
|
||
6 N :dyz 1.4312 4.0987 -0.0000
|
||
7 N :dyz 2.3096 1.0942 -0.0000
|
||
8 N :fxxy -0.0528 0.0160 0.2963
|
||
9 N :fyyy -0.0528 0.0160 -0.0988
|
||
10 N :fyzz -0.1253 -0.3856 0.0000
|
||
11 N :fxxy -0.5560 -0.3115 -0.3897
|
||
12 N :fyyy -0.5560 -0.3115 0.1299
|
||
13 N :fyzz -1.9013 -1.1842 -0.0000
|
||
14 N :g500 0.1837 -0.4126 0.5023
|
||
15 N :g500 0.1837 -0.4126 -0.1674
|
||
16 N :g500 0.2717 0.1704 0.0000
|
||
|
||
Molecular orbitals for symmetry species 8 (Au )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :dxy -0.1353 -0.1847 -0.0029 0.0000 -0.6721 0.4334 -0.5769
|
||
2 N :dxy 0.5668 1.1602 1.1551 -0.0000 1.7689 1.5313 2.2764
|
||
3 N :dxy -1.5339 -1.5327 0.6562 0.0000 -1.0300 -0.1854 -0.4545
|
||
4 N :fxyz -0.0067 -0.0120 0.0246 0.0000 -0.1205 -0.1067 1.2582
|
||
5 N :fxyz 0.2642 1.3356 -1.6402 -0.0000 1.4654 0.5985 0.7115
|
||
6 N :g500 -0.0535 -0.0896 0.0178 0.2228 -0.1967 -0.2725 -0.2802
|
||
7 N :g500 -0.0535 -0.0896 0.0178 -0.2228 -0.1967 -0.2725 -0.2802
|
||
8 N :g500 -0.0915 -0.2344 0.1212 0.0000 -1.0214 -0.4087 -1.1147
|
||
|
||
Orbital 8
|
||
1 N :dxy -4.1219
|
||
2 N :dxy 20.8180
|
||
3 N :dxy -0.9542
|
||
4 N :fxyz -0.1224
|
||
5 N :fxyz -1.2944
|
||
6 N :g500 -2.1405
|
||
7 N :g500 -2.1405
|
||
8 N :g500 -1.7176
|
||
|
||
Total CPU time used in SIRIUS : 0.62 seconds
|
||
Total wall time used in SIRIUS : 0.34 seconds
|
||
|
||
|
||
Date and time (Linux) : Fri Jan 24 07:44:38 2020
|
||
Host name : nazare116
|
||
|
||
NOTE: 1 informational messages have been issued.
|
||
Check output, result, and error files for "INFO".
|
||
|
||
NOTE: 1 warnings have been issued.
|
||
Check output, result, and error files for "WARNING".
|
||
|
||
|
||
.---------------------------------------.
|
||
| End of Wave Function Section (SIRIUS) |
|
||
`---------------------------------------'
|
||
|
||
|
||
|
||
.------------------------------------------.
|
||
| Starting in Coupled Cluster Section (CC) |
|
||
`------------------------------------------'
|
||
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* START OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 167
|
||
Number of t2 amplitudes : 59442
|
||
Total number of amplitudes in ccsd : 59609
|
||
|
||
Iter. 1: Coupled cluster MP2 energy : -109.1392796978204984
|
||
Iter. 1: Coupled cluster CC2 energy : -109.1391931744777395
|
||
Iter. 2: Coupled cluster CC2 energy : -109.1415993806049869
|
||
Iter. 3: Coupled cluster CC2 energy : -109.1418731197950365
|
||
Iter. 4: Coupled cluster CC2 energy : -109.1418294819768136
|
||
Iter. 5: Coupled cluster CC2 energy : -109.1418273248640389
|
||
Iter. 6: Coupled cluster CC2 energy : -109.1418287767517938
|
||
Iter. 7: Coupled cluster CC2 energy : -109.1418286980926382
|
||
Iter. 8: Coupled cluster CC2 energy : -109.1418286537530804
|
||
Iter. 9: Coupled cluster CC2 energy : -109.1418286569027742
|
||
|
||
CC2 energy converged to within 0.10D-07 is -109.141828656903
|
||
Final 2-norm of the CC vector function: 3.16256268D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -108.7076717503
|
||
|
||
Total MP2 energy: -109.1392796978
|
||
|
||
Total CC2 energy: -109.1418286569
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 59609
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 55
|
||
Start vector guessed from diagonal
|
||
... selected element no.140
|
||
Start vector guessed from diagonal
|
||
... selected element no. 56
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6256606967 17.0250936027
|
||
2 0.6700531445 18.2330735550
|
||
3 0.7189088956 19.5625061714
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.516167960212897
|
||
@@ 1 2 -108.471775512442179
|
||
@@ 1 3 -108.422919761256608
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.0251 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.4945 %
|
||
|
||
Double Excitation Contribution : 4.5055 %
|
||
|
||
||T1||/||T2|| : 4.6038
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 55 | | 0.950559 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | -0.054789 |
|
||
| 1 6 5 2 | 1 1 2 1 | 144 85 | 39550 | 0.067358 |
|
||
| 1 6 5 2 | 1 2 2 1 | 144 86 | 39551 | 0.056297 |
|
||
| 1 7 5 3 | 1 1 2 1 | 144 101 | 39566 | 0.067358 |
|
||
| 1 7 5 3 | 1 2 2 1 | 144 102 | 39567 | 0.056297 |
|
||
| 1 1 5 5 | 1 1 2 2 | 144 144 | 39609 | -0.046578 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9613
|
||
|
||
Printed all single excitations greater than 0.195443
|
||
|
||
Printed all double excitations greater than 0.042452
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.2331 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.0992 %
|
||
|
||
Double Excitation Contribution : 3.9008 %
|
||
|
||
||T1||/||T2|| : 4.9635
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 3 | 56 | | -0.315604 |
|
||
| 5 5 | 1 2 | 140 | | 0.882106 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 1 1 2 3 | 140 55 | 9785 | -0.062985 |
|
||
| 5 5 5 5 | 1 1 2 2 | 140 140 | 9870 | 0.044295 |
|
||
| 6 5 2 1 | 1 1 1 3 | 85 57 | 32796 | 0.055959 |
|
||
| 6 5 2 1 | 2 1 1 3 | 86 57 | 32881 | 0.048036 |
|
||
| 7 5 3 1 | 1 1 1 3 | 101 57 | 34276 | 0.055959 |
|
||
| 7 5 3 1 | 2 1 1 3 | 102 57 | 34377 | 0.048036 |
|
||
| 1 5 5 1 | 1 1 2 3 | 144 57 | 39522 | -0.050315 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9471
|
||
|
||
Printed all single excitations greater than 0.196060
|
||
|
||
Printed all double excitations greater than 0.039501
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.5625 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.9140 %
|
||
|
||
Double Excitation Contribution : 5.0860 %
|
||
|
||
||T1||/||T2|| : 4.3199
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 3 | 56 | | 0.883355 |
|
||
| 5 5 | 1 2 | 140 | | 0.357867 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | -0.063982 |
|
||
| 6 5 2 1 | 1 1 1 3 | 85 57 | 32796 | 0.046221 |
|
||
| 7 5 3 1 | 1 1 1 3 | 101 57 | 34276 | 0.046221 |
|
||
| 1 6 5 2 | 2 1 2 1 | 145 85 | 39694 | 0.066634 |
|
||
| 1 6 5 2 | 2 2 2 1 | 145 86 | 39695 | 0.053627 |
|
||
| 1 7 5 3 | 2 1 2 1 | 145 101 | 39710 | 0.066634 |
|
||
| 1 7 5 3 | 2 2 2 1 | 145 102 | 39711 | 0.053627 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9651
|
||
|
||
Printed all single excitations greater than 0.194848
|
||
|
||
Printed all double excitations greater than 0.045104
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 119051
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 55
|
||
Start vector guessed from diagonal
|
||
... selected element no.140
|
||
Start vector guessed from diagonal
|
||
... selected element no. 56
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5724085642 15.5760293657
|
||
2 0.6448484524 17.5472189950
|
||
3 0.7110504571 19.3486671815
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.569420092694742
|
||
@@ 1 2 -108.496980204519772
|
||
@@ 1 3 -108.430778199778203
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.5760 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9919 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3352 % / 0.6729 %
|
||
|
||
||T1||/||T2|| : 9.9094
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 55 | | 0.914922 |
|
||
| 5 5 | 1 2 | 140 | | -0.337463 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 6 5 2 | 1 1 2 1 | 144 85 | (-) 39550 | -0.026111 |
|
||
| 1 6 5 2 | 1 2 2 1 | 144 86 | (-) 39551 | -0.022885 |
|
||
| 1 7 5 3 | 1 1 2 1 | 144 101 | (-) 39566 | -0.026111 |
|
||
| 1 7 5 3 | 1 2 2 1 | 144 102 | (-) 39567 | -0.022885 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9764
|
||
|
||
|
||
Printed all single excitations greater than 0.198989
|
||
|
||
|
||
Printed all double excitations greater than 0.020081
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.5472 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5832 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4065 % / 1.0102 %
|
||
|
||
||T1||/||T2|| : 8.3416
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 55 | | 0.297510 |
|
||
| 1 1 | 2 3 | 56 | | -0.492545 |
|
||
| 5 5 | 1 2 | 140 | | 0.798231 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 1 1 2 3 | 140 55 | (-) 9785 | 0.028725 |
|
||
| 6 5 2 1 | 1 1 1 3 | 85 57 | (-) 32796 | 0.026887 |
|
||
| 7 5 3 1 | 1 1 1 3 | 101 57 | (-) 34276 | 0.026887 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9852
|
||
|
||
|
||
Printed all single excitations greater than 0.198578
|
||
|
||
|
||
Printed all double excitations greater than 0.023806
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.3487 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0784 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6033 % / 1.3183 %
|
||
|
||
||T1||/||T2|| : 7.1443
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 3 | 56 | | 0.851202 |
|
||
| 5 5 | 1 2 | 140 | | 0.447541 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 6 5 2 | 2 1 2 1 | 145 85 | (-) 39694 | -0.032168 |
|
||
| 1 7 5 3 | 2 1 2 1 | 145 101 | (-) 39710 | -0.032168 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9628
|
||
|
||
|
||
Printed all single excitations greater than 0.198069
|
||
|
||
|
||
Printed all double excitations greater than 0.027724
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 54244
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 97
|
||
Start vector guessed from diagonal
|
||
... selected element no. 31
|
||
Start vector guessed from diagonal
|
||
... selected element no. 46
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5849404475 15.9170392560
|
||
2 0.6374335314 17.3454487314
|
||
3 0.7459111875 20.2972759107
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -108.556888209435854
|
||
@@ 2 2 -108.504395125496899
|
||
@@ 2 3 -108.395917469360398
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.9170 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.6782 %
|
||
|
||
Double Excitation Contribution : 4.3218 %
|
||
|
||
||T1||/||T2|| : 4.7051
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 2 | 97 | | 0.944536 |
|
||
| 6 5 | 2 2 | 98 | | 0.220352 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.084927 |
|
||
| 5 5 2 1 | 6 21 1 2 | 54 49 | 32070 | 0.059085 |
|
||
| 5 5 2 1 | 21 21 1 2 | 69 49 | 32085 | 0.066191 |
|
||
| 5 5 2 1 | 22 21 1 2 | 70 49 | 32086 | 0.055105 |
|
||
| 2 5 5 1 | 13 21 2 2 | 112 49 | 32128 | -0.046136 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9803
|
||
|
||
Printed all single excitations greater than 0.195630
|
||
|
||
Printed all double excitations greater than 0.041578
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.3454 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.7143 %
|
||
|
||
Double Excitation Contribution : 4.2857 %
|
||
|
||
||T1||/||T2|| : 4.7258
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 3 | 31 | | 0.970263 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 10 19 2 2 | 25 46 | 5065 | -0.071759 |
|
||
| 6 1 1 5 | 11 6 3 2 | 43 149 | 43459 | 0.062737 |
|
||
| 6 1 1 5 | 12 6 3 2 | 44 149 | 43460 | 0.053524 |
|
||
| 5 1 2 5 | 11 6 1 2 | 59 149 | 43475 | 0.063367 |
|
||
| 5 1 2 5 | 12 6 1 2 | 60 149 | 43476 | 0.053521 |
|
||
| 2 1 5 5 | 3 6 2 2 | 102 149 | 43518 | -0.045793 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9810
|
||
|
||
Printed all single excitations greater than 0.195667
|
||
|
||
Printed all double excitations greater than 0.041404
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.2973 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.8199 %
|
||
|
||
Double Excitation Contribution : 3.1801 %
|
||
|
||
||T1||/||T2|| : 5.5178
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 46 | | 0.967527 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 9 15 3 3 | 39 69 | 7655 | 0.037749 |
|
||
| 1 1 2 1 | 21 14 1 3 | 66 68 | 7570 | -0.044150 |
|
||
| 6 1 5 1 | 13 14 1 3 | 93 68 | 7597 | -0.064313 |
|
||
| 6 1 5 1 | 12 14 2 3 | 108 68 | 7612 | -0.050050 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9727
|
||
|
||
Printed all single excitations greater than 0.196794
|
||
|
||
Printed all double excitations greater than 0.035666
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 108376
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 97
|
||
Start vector guessed from diagonal
|
||
... selected element no. 31
|
||
Start vector guessed from diagonal
|
||
... selected element no. 46
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4930074689 13.4154156542
|
||
2 0.6265625049 17.0496330521
|
||
3 0.7361698328 20.0322001650
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -108.648821188018786
|
||
@@ 2 2 -108.515266152014689
|
||
@@ 2 3 -108.405658824071040
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.4154 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0352 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2477 % / 0.7171 %
|
||
|
||
||T1||/||T2|| : 10.1314
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 2 | 97 | | 0.926363 |
|
||
| 6 5 | 2 2 | 98 | | 0.348029 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.020300 |
|
||
| 5 5 2 1 | 6 21 1 2 | 54 49 | (-) 32070 | -0.022181 |
|
||
| 5 5 2 1 | 21 21 1 2 | 69 49 | (+) 32085 | 0.020394 |
|
||
| 5 5 2 1 | 21 21 1 2 | 69 49 | (-) 32085 | -0.029143 |
|
||
| 5 5 2 1 | 22 21 1 2 | 70 49 | (-) 32086 | -0.024773 |
|
||
| 2 5 5 1 | 13 21 2 2 | 112 49 | (-) 32128 | 0.021057 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9912
|
||
|
||
|
||
Printed all single excitations greater than 0.199033
|
||
|
||
|
||
Printed all double excitations greater than 0.019645
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.0496 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6636 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3888 % / 0.9476 %
|
||
|
||
||T1||/||T2|| : 8.5923
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 3 | 31 | | 0.972294 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 10 19 2 2 | 25 46 | (-) 5065 | 0.023734 |
|
||
| 6 5 5 5 | 2 5 2 2 | 98 144 | (+) 16114 | -0.023587 |
|
||
| 6 1 1 5 | 11 6 3 2 | 43 149 | (-) 43459 | -0.031357 |
|
||
| 6 1 1 5 | 12 6 3 2 | 44 149 | (-) 43460 | -0.026161 |
|
||
| 5 1 2 5 | 11 6 1 2 | 59 149 | (-) 43475 | -0.031270 |
|
||
| 5 1 2 5 | 12 6 1 2 | 60 149 | (-) 43476 | -0.026438 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9746
|
||
|
||
|
||
Printed all single excitations greater than 0.198659
|
||
|
||
|
||
Printed all double excitations greater than 0.023121
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.0322 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9355 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3181 % / 0.7464 %
|
||
|
||
||T1||/||T2|| : 9.6405
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 46 | | 0.959758 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 5 1 | 13 14 1 3 | 93 68 | (-) 7597 | 0.024612 |
|
||
| 6 1 5 1 | 12 14 2 3 | 108 68 | (-) 7612 | 0.024515 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9604
|
||
|
||
|
||
Printed all single excitations greater than 0.198933
|
||
|
||
|
||
Printed all double excitations greater than 0.020635
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 54244
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 97
|
||
Start vector guessed from diagonal
|
||
... selected element no. 31
|
||
Start vector guessed from diagonal
|
||
... selected element no. 54
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5849404475 15.9170392560
|
||
2 0.6374335314 17.3454487314
|
||
3 0.7459111875 20.2972759107
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -108.556888209435868
|
||
@@ 3 2 -108.504395125496856
|
||
@@ 3 3 -108.395917469360398
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.9170 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.6782 %
|
||
|
||
Double Excitation Contribution : 4.3218 %
|
||
|
||
||T1||/||T2|| : 4.7051
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 2 | 97 | | 0.944536 |
|
||
| 7 5 | 2 2 | 98 | | 0.220352 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.066191 |
|
||
| 8 5 2 1 | 6 21 1 2 | 54 49 | 32070 | 0.055105 |
|
||
| 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | 0.084927 |
|
||
| 5 5 3 1 | 14 21 1 2 | 70 49 | 32086 | 0.059085 |
|
||
| 3 5 5 1 | 13 21 2 2 | 112 49 | 32128 | -0.046136 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9803
|
||
|
||
Printed all single excitations greater than 0.195630
|
||
|
||
Printed all double excitations greater than 0.041578
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.3454 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.7143 %
|
||
|
||
Double Excitation Contribution : 4.2857 %
|
||
|
||
||T1||/||T2|| : 4.7258
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 3 | 31 | | 0.970263 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 10 19 2 2 | 25 46 | 5065 | -0.071759 |
|
||
| 7 1 1 5 | 11 6 3 2 | 43 149 | 43459 | 0.063367 |
|
||
| 7 1 1 5 | 12 6 3 2 | 44 149 | 43460 | 0.053521 |
|
||
| 5 1 3 5 | 3 6 1 2 | 59 149 | 43475 | 0.062737 |
|
||
| 5 1 3 5 | 4 6 1 2 | 60 149 | 43476 | 0.053524 |
|
||
| 3 1 5 5 | 3 6 2 2 | 102 149 | 43518 | -0.045793 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9810
|
||
|
||
Printed all single excitations greater than 0.195667
|
||
|
||
Printed all double excitations greater than 0.041404
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.2973 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.8199 %
|
||
|
||
Double Excitation Contribution : 3.1801 %
|
||
|
||
||T1||/||T2|| : 5.5178
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 54 | | 0.967527 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 27 3 3 | 31 81 | 8991 | 0.037749 |
|
||
| 1 1 3 1 | 5 26 1 3 | 58 80 | 8906 | -0.044150 |
|
||
| 7 1 5 1 | 5 26 1 3 | 85 80 | 8933 | -0.050050 |
|
||
| 7 1 5 1 | 4 26 2 3 | 100 80 | 8948 | -0.064313 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9727
|
||
|
||
Printed all single excitations greater than 0.196794
|
||
|
||
Printed all double excitations greater than 0.035666
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 108376
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 97
|
||
Start vector guessed from diagonal
|
||
... selected element no. 31
|
||
Start vector guessed from diagonal
|
||
... selected element no. 54
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4930074689 13.4154156542
|
||
2 0.6265625049 17.0496330521
|
||
3 0.7361698328 20.0322001650
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -108.648821188018800
|
||
@@ 3 2 -108.515266152014647
|
||
@@ 3 3 -108.405658824071040
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.4154 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0352 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2477 % / 0.7171 %
|
||
|
||
||T1||/||T2|| : 10.1314
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 2 | 97 | | 0.926363 |
|
||
| 7 5 | 2 2 | 98 | | 0.348029 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.029143 |
|
||
| 8 5 2 1 | 6 21 1 2 | 54 49 | (-) 32070 | -0.024773 |
|
||
| 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.020300 |
|
||
| 5 5 3 1 | 14 21 1 2 | 70 49 | (-) 32086 | -0.022181 |
|
||
| 3 5 5 1 | 13 21 2 2 | 112 49 | (-) 32128 | 0.021057 |
|
||
| 7 6 2 1 | 9 7 1 3 | 33 39 | (+) 48693 | -0.020394 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9912
|
||
|
||
|
||
Printed all single excitations greater than 0.199033
|
||
|
||
|
||
Printed all double excitations greater than 0.019645
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.0496 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6636 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3888 % / 0.9476 %
|
||
|
||
||T1||/||T2|| : 8.5923
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 3 | 31 | | 0.972294 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 10 19 2 2 | 25 46 | (-) 5065 | 0.023734 |
|
||
| 3 5 1 5 | 1 6 1 2 | 1 145 | (+) 16129 | -0.023587 |
|
||
| 7 1 1 5 | 11 6 3 2 | 43 149 | (-) 43459 | -0.031270 |
|
||
| 7 1 1 5 | 12 6 3 2 | 44 149 | (-) 43460 | -0.026438 |
|
||
| 5 1 3 5 | 3 6 1 2 | 59 149 | (-) 43475 | -0.031357 |
|
||
| 5 1 3 5 | 4 6 1 2 | 60 149 | (-) 43476 | -0.026161 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9746
|
||
|
||
|
||
Printed all single excitations greater than 0.198659
|
||
|
||
|
||
Printed all double excitations greater than 0.023121
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.0322 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9355 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3181 % / 0.7464 %
|
||
|
||
||T1||/||T2|| : 9.6405
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 54 | | 0.959758 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 5 1 | 5 26 1 3 | 85 80 | (-) 8933 | 0.024515 |
|
||
| 7 1 5 1 | 4 26 2 3 | 100 80 | (-) 8948 | 0.024612 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9604
|
||
|
||
|
||
Printed all single excitations greater than 0.198933
|
||
|
||
|
||
Printed all double excitations greater than 0.020635
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 49540
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 25
|
||
Start vector guessed from diagonal
|
||
... selected element no. 40
|
||
Start vector guessed from diagonal
|
||
... selected element no. 17
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.7770628190 21.1449549219
|
||
2 0.7815663950 21.2675034607
|
||
3 0.9961368034 27.1062612829
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -108.364765837947104
|
||
@@ 4 2 -108.360262261874723
|
||
@@ 4 3 -108.145691853506563
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.1450 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.9757 %
|
||
|
||
Double Excitation Contribution : 3.0243 %
|
||
|
||
||T1||/||T2|| : 5.6626
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 40 | | 0.692699 |
|
||
| 3 2 | 1 1 | 25 | | 0.692699 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 2 1 | 6 5 1 3 | 30 59 | 16634 | -0.043259 |
|
||
| 2 1 3 1 | 6 5 1 3 | 45 59 | 16649 | -0.040759 |
|
||
| 4 2 1 2 | 7 14 2 1 | 15 95 | 19139 | -0.040759 |
|
||
| 3 2 2 2 | 6 14 1 1 | 30 95 | 19154 | -0.043259 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9832
|
||
|
||
Printed all single excitations greater than 0.196952
|
||
|
||
Printed all double excitations greater than 0.034781
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.2675 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.0654 %
|
||
|
||
Double Excitation Contribution : 2.9346 %
|
||
|
||
||T1||/||T2|| : 5.7512
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 40 | | -0.693269 |
|
||
| 3 2 | 1 1 | 25 | | 0.693269 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 3 5 1 3 | 3 59 | 16607 | -0.034370 |
|
||
| 3 1 2 1 | 6 5 1 3 | 30 59 | 16634 | -0.038263 |
|
||
| 2 1 3 1 | 6 5 1 3 | 45 59 | 16649 | -0.038263 |
|
||
| 4 2 1 2 | 7 14 2 1 | 15 95 | 19139 | 0.038263 |
|
||
| 3 2 2 2 | 6 14 1 1 | 30 95 | 19154 | 0.038263 |
|
||
| 8 2 5 2 | 4 13 1 1 | 58 94 | 19112 | 0.034370 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9846
|
||
|
||
Printed all single excitations greater than 0.197044
|
||
|
||
Printed all double excitations greater than 0.034261
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.1063 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9728 %
|
||
|
||
Double Excitation Contribution : 4.0272 %
|
||
|
||
||T1||/||T2|| : 4.8817
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 3 | 17 | | 0.977282 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 1 5 1 | 5 12 2 2 | 67 39 | 15271 | -0.050341 |
|
||
| 8 1 1 5 | 5 10 3 2 | 21 153 | 48195 | 0.059785 |
|
||
| 8 1 1 5 | 6 10 3 2 | 22 153 | 48196 | 0.051035 |
|
||
| 8 1 1 5 | 8 11 1 2 | 8 154 | 48254 | -0.042989 |
|
||
| 7 1 2 5 | 13 10 1 2 | 37 153 | 48211 | 0.059785 |
|
||
| 7 1 2 5 | 14 10 1 2 | 38 153 | 48212 | 0.051035 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9858
|
||
|
||
Printed all single excitations greater than 0.195931
|
||
|
||
Printed all double excitations greater than 0.040136
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 99010
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 25
|
||
Start vector guessed from diagonal
|
||
... selected element no. 40
|
||
Start vector guessed from diagonal
|
||
... selected element no. 17
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.7689187759 20.9233442371
|
||
2 0.7824896745 21.2926271735
|
||
3 0.9831976586 26.7541692415
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -108.372909881009647
|
||
@@ 4 2 -108.359338982388735
|
||
@@ 4 3 -108.158630998337827
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.9233 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0755 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2569 % / 0.6676 %
|
||
|
||
||T1||/||T2|| : 10.3522
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 40 | | 0.698491 |
|
||
| 3 2 | 1 1 | 25 | | 0.698491 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 2 2 1 | 3 1 1 2 | 48 16 | (-) 1728 | 0.006079 |
|
||
| 4 2 2 1 | 7 1 1 2 | 52 16 | (-) 1732 | 0.004956 |
|
||
| 1 2 3 1 | 20 1 1 2 | 73 16 | (+) 1753 | 0.004552 |
|
||
| 1 2 3 1 | 20 1 1 2 | 73 16 | (-) 1753 | -0.006508 |
|
||
| 1 2 3 1 | 21 1 1 2 | 74 16 | (-) 1754 | -0.005838 |
|
||
| 1 2 3 1 | 20 1 1 3 | 73 31 | (-) 3433 | -0.004888 |
|
||
| 7 2 5 1 | 1 1 2 2 | 97 16 | (+) 1777 | 0.004766 |
|
||
| 7 2 5 1 | 1 1 2 2 | 97 16 | (-) 1777 | -0.007758 |
|
||
| 7 2 5 1 | 2 1 2 2 | 98 16 | (-) 1778 | -0.006538 |
|
||
| 7 2 5 1 | 1 1 2 3 | 97 31 | (-) 3457 | -0.008699 |
|
||
| 7 2 5 1 | 2 1 2 3 | 98 31 | (-) 3458 | -0.006033 |
|
||
| 3 1 1 2 | 1 1 2 1 | 16 46 | (+) 5056 | 0.004552 |
|
||
| 3 1 1 2 | 1 1 2 1 | 16 46 | (-) 5056 | 0.006508 |
|
||
| 3 1 1 2 | 1 1 3 1 | 31 46 | (-) 5071 | 0.004888 |
|
||
| 3 1 1 2 | 1 2 2 1 | 16 47 | (-) 5168 | 0.005838 |
|
||
| 3 1 1 2 | 1 11 2 1 | 16 56 | (-) 6176 | 0.006079 |
|
||
| 3 1 1 2 | 1 15 2 1 | 16 60 | (-) 6624 | 0.004956 |
|
||
| 4 1 2 2 | 1 1 1 1 | 46 46 | (-) 5086 | -0.003912 |
|
||
| 4 1 2 2 | 3 9 1 1 | 48 54 | (-) 5984 | -0.006302 |
|
||
| 4 1 2 2 | 1 11 1 1 | 46 56 | (+) 6206 | -0.007935 |
|
||
| 4 1 2 2 | 1 11 1 1 | 46 56 | (-) 6206 | -0.006302 |
|
||
| 1 1 3 2 | 20 9 1 1 | 73 54 | (-) 6009 | 0.003912 |
|
||
| 7 1 5 2 | 1 9 2 1 | 97 54 | (+) 6033 | -0.007008 |
|
||
| 7 1 5 2 | 1 9 2 1 | 97 54 | (-) 6033 | 0.008493 |
|
||
| 7 1 5 2 | 1 10 2 1 | 97 55 | (+) 6145 | 0.003980 |
|
||
| 3 6 1 5 | 1 1 2 2 | 16 97 | (+) 10768 | 0.004766 |
|
||
| 3 6 1 5 | 1 1 2 2 | 16 97 | (-) 10768 | 0.007758 |
|
||
| 3 6 1 5 | 1 1 3 2 | 31 97 | (-) 10783 | 0.008699 |
|
||
| 3 6 1 5 | 1 2 2 2 | 16 98 | (-) 10880 | 0.006538 |
|
||
| 3 6 1 5 | 1 2 3 2 | 31 98 | (-) 10895 | 0.006033 |
|
||
| 4 6 2 5 | 1 1 1 2 | 46 97 | (+) 10798 | -0.007008 |
|
||
| 4 6 2 5 | 1 1 1 2 | 46 97 | (-) 10798 | -0.008493 |
|
||
| 4 6 2 5 | 2 1 1 2 | 47 97 | (+) 10799 | 0.003980 |
|
||
| 4 1 1 1 | 3 5 1 3 | 3 59 | (+) 16607 | -0.011834 |
|
||
| 4 1 1 1 | 3 5 1 3 | 3 59 | (-) 16607 | 0.017028 |
|
||
| 4 1 1 1 | 4 5 1 3 | 4 59 | (+) 16608 | -0.008694 |
|
||
| 4 1 1 1 | 4 5 1 3 | 4 59 | (-) 16608 | 0.009199 |
|
||
| 4 1 1 1 | 6 5 1 3 | 6 59 | (-) 16610 | 0.004226 |
|
||
| 4 1 1 1 | 7 5 1 3 | 7 59 | (+) 16611 | -0.008864 |
|
||
| 4 1 1 1 | 7 5 1 3 | 7 59 | (-) 16611 | 0.010030 |
|
||
| 4 1 1 1 | 8 5 1 3 | 8 59 | (-) 16612 | 0.004248 |
|
||
| 4 1 1 1 | 2 6 3 3 | 18 60 | (+) 16692 | 0.011157 |
|
||
| 4 1 1 1 | 2 6 3 3 | 18 60 | (-) 16692 | -0.014303 |
|
||
| 4 1 1 1 | 3 6 3 3 | 19 60 | (+) 16693 | -0.005326 |
|
||
| 4 1 1 1 | 3 6 3 3 | 19 60 | (-) 16693 | 0.006562 |
|
||
| 4 1 1 1 | 4 6 3 3 | 20 60 | (+) 16694 | 0.007248 |
|
||
| 4 1 1 1 | 4 6 3 3 | 20 60 | (-) 16694 | -0.009927 |
|
||
| 4 1 1 1 | 6 6 3 3 | 22 60 | (+) 16696 | -0.004483 |
|
||
| 4 1 1 1 | 7 6 3 3 | 23 60 | (-) 16697 | -0.005278 |
|
||
| 3 1 2 1 | 6 5 1 3 | 30 59 | (-) 16634 | 0.017741 |
|
||
| 3 1 2 1 | 7 5 1 3 | 31 59 | (-) 16635 | -0.006974 |
|
||
| 3 1 2 1 | 8 5 1 3 | 32 59 | (-) 16636 | 0.009991 |
|
||
| 3 1 2 1 | 10 5 1 3 | 34 59 | (-) 16638 | 0.003854 |
|
||
| 2 1 3 1 | 8 4 1 3 | 47 58 | (+) 16581 | 0.005293 |
|
||
| 2 1 3 1 | 8 4 1 3 | 47 58 | (-) 16581 | -0.003861 |
|
||
| 2 1 3 1 | 10 4 1 3 | 49 58 | (+) 16583 | 0.007132 |
|
||
| 2 1 3 1 | 10 4 1 3 | 49 58 | (-) 16583 | -0.005109 |
|
||
| 2 1 3 1 | 6 5 1 3 | 45 59 | (-) 16649 | 0.016482 |
|
||
| 2 1 3 1 | 7 5 1 3 | 46 59 | (+) 16650 | 0.005332 |
|
||
| 2 1 3 1 | 7 5 1 3 | 46 59 | (-) 16650 | -0.005146 |
|
||
| 2 1 3 1 | 8 5 1 3 | 47 59 | (+) 16651 | -0.011309 |
|
||
| 2 1 3 1 | 8 5 1 3 | 47 59 | (-) 16651 | 0.010375 |
|
||
| 2 1 3 1 | 11 5 1 3 | 50 59 | (+) 16654 | -0.004250 |
|
||
| 4 2 1 2 | 7 14 2 1 | 15 95 | (-) 19139 | 0.016482 |
|
||
| 4 2 1 2 | 8 14 2 1 | 16 95 | (-) 19140 | -0.005146 |
|
||
| 4 2 1 2 | 1 14 3 1 | 17 95 | (-) 19141 | 0.010375 |
|
||
| 4 2 1 2 | 3 15 1 1 | 3 96 | (+) 19197 | 0.011157 |
|
||
| 4 2 1 2 | 3 15 1 1 | 3 96 | (-) 19197 | -0.014303 |
|
||
| 4 2 1 2 | 4 15 1 1 | 4 96 | (+) 19198 | -0.005326 |
|
||
| 4 2 1 2 | 4 15 1 1 | 4 96 | (-) 19198 | 0.006562 |
|
||
| 4 2 1 2 | 5 15 1 1 | 5 96 | (+) 19199 | 0.007248 |
|
||
| 4 2 1 2 | 5 15 1 1 | 5 96 | (-) 19199 | -0.009927 |
|
||
| 4 2 1 2 | 7 15 1 1 | 7 96 | (+) 19201 | -0.004483 |
|
||
| 4 2 1 2 | 8 15 1 1 | 8 96 | (-) 19202 | -0.005278 |
|
||
| 3 2 2 2 | 8 13 1 1 | 32 94 | (+) 19086 | 0.005293 |
|
||
| 3 2 2 2 | 8 13 1 1 | 32 94 | (-) 19086 | -0.003861 |
|
||
| 3 2 2 2 | 10 13 1 1 | 34 94 | (+) 19088 | 0.007132 |
|
||
| 3 2 2 2 | 10 13 1 1 | 34 94 | (-) 19088 | -0.005109 |
|
||
| 3 2 2 2 | 6 14 1 1 | 30 95 | (-) 19154 | 0.017741 |
|
||
| 3 2 2 2 | 7 14 1 1 | 31 95 | (-) 19155 | -0.006974 |
|
||
| 3 2 2 2 | 8 14 1 1 | 32 95 | (-) 19156 | 0.009991 |
|
||
| 3 2 2 2 | 10 14 1 1 | 34 95 | (-) 19158 | 0.003854 |
|
||
| 8 2 5 2 | 4 13 1 1 | 58 94 | (+) 19112 | -0.011834 |
|
||
| 8 2 5 2 | 4 13 1 1 | 58 94 | (-) 19112 | 0.017028 |
|
||
| 8 2 5 2 | 5 13 1 1 | 59 94 | (+) 19113 | -0.008694 |
|
||
| 8 2 5 2 | 5 13 1 1 | 59 94 | (-) 19113 | 0.009199 |
|
||
| 8 2 5 2 | 7 13 1 1 | 61 94 | (-) 19115 | 0.004226 |
|
||
| 8 2 5 2 | 8 13 1 1 | 62 94 | (+) 19116 | -0.008864 |
|
||
| 8 2 5 2 | 8 13 1 1 | 62 94 | (-) 19116 | 0.010030 |
|
||
| 8 2 5 2 | 1 13 2 1 | 63 94 | (-) 19117 | 0.004248 |
|
||
| 4 3 1 3 | 2 11 2 1 | 10 107 | (+) 19974 | 0.004250 |
|
||
| 2 3 3 3 | 3 1 1 1 | 42 97 | (+) 19306 | -0.005332 |
|
||
| 8 3 5 3 | 7 3 2 1 | 69 99 | (+) 19473 | 0.011309 |
|
||
| 3 6 5 1 | 1 1 2 3 | 100 33 | (-) 27982 | 0.008035 |
|
||
| 3 6 5 1 | 1 2 2 3 | 100 34 | (-) 28096 | 0.005687 |
|
||
| 7 2 1 5 | 1 1 3 2 | 33 100 | (-) 35553 | -0.008035 |
|
||
| 7 2 1 5 | 2 1 3 2 | 34 100 | (-) 35554 | -0.005687 |
|
||
| 8 5 1 1 | 6 3 1 3 | 6 59 | (+) 41412 | -0.005478 |
|
||
| 8 5 1 1 | 7 5 2 3 | 15 61 | (-) 41565 | -0.004855 |
|
||
| 7 5 2 1 | 7 5 1 3 | 31 61 | (-) 41581 | -0.005995 |
|
||
| 7 5 2 1 | 8 5 1 3 | 32 61 | (-) 41582 | -0.004497 |
|
||
| 8 6 1 2 | 7 15 2 1 | 15 99 | (-) 44301 | -0.004855 |
|
||
| 4 6 5 2 | 7 14 2 1 | 71 98 | (+) 44285 | 0.005478 |
|
||
| 4 6 5 2 | 7 14 2 1 | 71 98 | (-) 44285 | -0.005995 |
|
||
| 4 6 5 2 | 8 14 2 1 | 72 98 | (-) 44286 | -0.004497 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9913
|
||
|
||
|
||
Printed all single excitations greater than 0.199073
|
||
|
||
|
||
Printed all double excitations greater than 0.003846
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.2926 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9951 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2685 % / 0.7364 %
|
||
|
||
||T1||/||T2|| : 9.9255
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 40 | | -0.700196 |
|
||
| 3 2 | 1 1 | 25 | | 0.700196 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 2 1 | 6 5 1 3 | 30 59 | (-) 16634 | 0.020608 |
|
||
| 3 2 2 2 | 6 14 1 1 | 30 95 | (-) 19154 | -0.020608 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9907
|
||
|
||
|
||
Printed all single excitations greater than 0.198993
|
||
|
||
|
||
Printed all double excitations greater than 0.020049
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.7542 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8011 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3226 % / 0.8763 %
|
||
|
||
||T1||/||T2|| : 9.0782
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 3 | 17 | | 0.988098 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 1 1 5 | 5 10 3 2 | 21 153 | (-) 48195 | -0.029542 |
|
||
| 8 1 1 5 | 6 10 3 2 | 22 153 | (-) 48196 | -0.025419 |
|
||
| 7 1 2 5 | 13 10 1 2 | 37 153 | (-) 48211 | -0.029542 |
|
||
| 7 1 2 5 | 14 10 1 2 | 38 153 | (-) 48212 | -0.025419 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9896
|
||
|
||
|
||
Printed all single excitations greater than 0.198798
|
||
|
||
|
||
Printed all double excitations greater than 0.021898
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 59136
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 57
|
||
Start vector guessed from diagonal
|
||
... selected element no.144
|
||
Start vector guessed from diagonal
|
||
... selected element no. 85
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6136019574 16.6969586153
|
||
2 0.6274761036 17.0744933380
|
||
3 0.6462911873 17.5864778098
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -108.528226699484819
|
||
@@ 5 2 -108.514352553287424
|
||
@@ 5 3 -108.495537469579432
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.6970 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9609 %
|
||
|
||
Double Excitation Contribution : 4.0391 %
|
||
|
||
||T1||/||T2|| : 4.8742
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 2 | 144 | | -0.367719 |
|
||
| 5 1 | 1 3 | 57 | | 0.863851 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 1 2 3 3 | 57 56 | 9407 | -0.064401 |
|
||
| 1 1 5 1 | 26 2 1 3 | 142 56 | 9492 | 0.063359 |
|
||
| 5 2 1 2 | 2 3 3 1 | 58 84 | 14168 | 0.046624 |
|
||
| 5 2 1 2 | 27 4 2 1 | 55 85 | 14335 | 0.045933 |
|
||
| 5 3 1 3 | 10 4 1 1 | 10 100 | 16840 | 0.046624 |
|
||
| 5 3 1 3 | 7 5 1 1 | 7 101 | 17007 | 0.045933 |
|
||
| 5 5 1 5 | 23 3 2 2 | 51 142 | 24021 | -0.052901 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9492
|
||
|
||
Printed all single excitations greater than 0.195919
|
||
|
||
Printed all double excitations greater than 0.040195
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.0745 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7164 %
|
||
|
||
Double Excitation Contribution : 2.2836 %
|
||
|
||
||T1||/||T2|| : 6.5414
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 85 | | 0.659739 |
|
||
| 6 2 | 2 1 | 86 | | 0.226915 |
|
||
| 7 3 | 1 1 | 101 | | -0.659745 |
|
||
| 7 3 | 2 1 | 102 | | -0.226916 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 1 3 1 1 | 1 84 | 14111 | 0.024390 |
|
||
| 5 2 1 2 | 4 3 1 1 | 4 84 | 14114 | -0.014487 |
|
||
| 5 2 1 2 | 6 3 1 1 | 6 84 | 14116 | 0.006285 |
|
||
| 5 2 1 2 | 15 3 1 1 | 15 84 | 14125 | -0.019354 |
|
||
| 5 2 1 2 | 17 3 1 1 | 17 84 | 14127 | -0.015406 |
|
||
| 5 2 1 2 | 2 3 3 1 | 58 84 | 14168 | 0.013418 |
|
||
| 5 2 1 2 | 4 3 3 1 | 60 84 | 14170 | 0.012389 |
|
||
| 5 2 1 2 | 7 3 3 1 | 63 84 | 14173 | 0.008038 |
|
||
| 5 2 1 2 | 1 4 1 1 | 1 85 | 14281 | -0.008913 |
|
||
| 5 2 1 2 | 13 4 1 1 | 13 85 | 14293 | -0.007143 |
|
||
| 5 2 1 2 | 27 4 2 1 | 55 85 | 14335 | -0.008005 |
|
||
| 1 2 5 2 | 3 2 1 1 | 119 83 | 14059 | 0.006478 |
|
||
| 1 2 5 2 | 27 2 1 1 | 143 83 | 14083 | -0.012677 |
|
||
| 1 2 5 2 | 1 2 2 1 | 144 83 | 14084 | -0.013282 |
|
||
| 1 2 5 2 | 3 2 2 1 | 146 83 | 14086 | -0.009077 |
|
||
| 1 2 5 2 | 4 2 2 1 | 147 83 | 14087 | -0.011073 |
|
||
| 1 2 5 2 | 5 2 2 1 | 148 83 | 14088 | -0.006121 |
|
||
| 1 2 5 2 | 27 2 2 1 | 170 83 | 14110 | -0.022673 |
|
||
| 1 2 5 2 | 24 3 1 1 | 140 84 | 14250 | 0.010613 |
|
||
| 1 2 5 2 | 24 3 2 1 | 167 84 | 14277 | 0.011176 |
|
||
| 1 2 5 2 | 25 3 2 1 | 168 84 | 14278 | 0.009140 |
|
||
| 1 2 5 2 | 26 3 2 1 | 169 84 | 14279 | 0.011552 |
|
||
| 1 2 5 2 | 21 4 2 1 | 164 85 | 14444 | 0.008966 |
|
||
| 1 2 5 2 | 23 4 2 1 | 166 85 | 14446 | 0.007760 |
|
||
| 1 2 5 2 | 18 5 2 1 | 161 86 | 14611 | -0.007880 |
|
||
| 1 2 5 2 | 20 5 2 1 | 163 86 | 14613 | -0.009438 |
|
||
| 5 3 1 3 | 15 3 3 1 | 71 99 | 16731 | -0.006478 |
|
||
| 5 3 1 3 | 10 4 1 1 | 10 100 | 16840 | -0.013417 |
|
||
| 5 3 1 3 | 12 4 1 1 | 12 100 | 16842 | -0.012387 |
|
||
| 5 3 1 3 | 15 4 1 1 | 15 100 | 16845 | -0.008037 |
|
||
| 5 3 1 3 | 7 5 1 1 | 7 101 | 17007 | 0.008003 |
|
||
| 6 3 2 3 | 11 3 1 1 | 95 99 | 16755 | 0.012674 |
|
||
| 6 3 2 3 | 12 3 1 1 | 96 99 | 16756 | 0.013282 |
|
||
| 6 3 2 3 | 14 3 1 1 | 98 99 | 16758 | 0.009077 |
|
||
| 6 3 2 3 | 15 3 1 1 | 99 99 | 16759 | 0.011074 |
|
||
| 6 3 2 3 | 16 3 1 1 | 100 99 | 16760 | 0.006121 |
|
||
| 6 3 2 3 | 8 4 1 1 | 92 100 | 16922 | -0.010615 |
|
||
| 1 3 5 3 | 6 3 1 1 | 122 99 | 16782 | 0.019354 |
|
||
| 1 3 5 3 | 8 3 1 1 | 124 99 | 16784 | 0.015406 |
|
||
| 1 3 5 3 | 21 3 1 1 | 137 99 | 16797 | 0.022672 |
|
||
| 1 3 5 3 | 22 3 1 1 | 138 99 | 16798 | -0.024390 |
|
||
| 1 3 5 3 | 25 3 1 1 | 141 99 | 16801 | 0.014487 |
|
||
| 1 3 5 3 | 27 3 1 1 | 143 99 | 16803 | -0.006285 |
|
||
| 1 3 5 3 | 4 4 1 1 | 120 100 | 16950 | 0.007143 |
|
||
| 1 3 5 3 | 18 4 1 1 | 134 100 | 16964 | -0.011175 |
|
||
| 1 3 5 3 | 19 4 1 1 | 135 100 | 16965 | -0.009140 |
|
||
| 1 3 5 3 | 20 4 1 1 | 136 100 | 16966 | -0.011552 |
|
||
| 1 3 5 3 | 22 4 1 1 | 138 100 | 16968 | 0.008913 |
|
||
| 1 3 5 3 | 15 5 1 1 | 131 101 | 17131 | -0.008966 |
|
||
| 1 3 5 3 | 17 5 1 1 | 133 101 | 17133 | -0.007760 |
|
||
| 1 3 5 3 | 12 6 1 1 | 128 102 | 17298 | 0.007880 |
|
||
| 1 3 5 3 | 14 6 1 1 | 130 102 | 17300 | 0.009438 |
|
||
| 6 2 1 1 | 3 2 1 2 | 3 17 | 30217 | 0.006450 |
|
||
| 6 2 1 1 | 16 2 1 2 | 16 17 | 30230 | -0.009064 |
|
||
| 6 2 1 1 | 4 2 2 2 | 20 17 | 30234 | -0.008980 |
|
||
| 6 2 1 1 | 9 2 3 2 | 41 17 | 30255 | 0.013906 |
|
||
| 6 2 1 1 | 10 2 3 2 | 42 17 | 30256 | 0.011129 |
|
||
| 6 2 1 1 | 9 3 1 3 | 9 33 | 32047 | 0.012316 |
|
||
| 6 2 1 1 | 1 3 3 3 | 33 33 | 32071 | 0.030133 |
|
||
| 6 2 1 1 | 2 3 3 3 | 34 33 | 32072 | 0.014978 |
|
||
| 6 2 1 1 | 15 4 2 3 | 31 34 | 32183 | 0.014676 |
|
||
| 6 2 1 1 | 16 4 2 3 | 32 34 | 32184 | 0.006148 |
|
||
| 5 2 2 1 | 17 2 1 2 | 65 17 | 30279 | 0.019626 |
|
||
| 5 2 2 1 | 18 2 1 2 | 66 17 | 30280 | 0.013600 |
|
||
| 5 2 2 1 | 15 3 1 2 | 63 18 | 30391 | 0.009726 |
|
||
| 2 2 5 1 | 14 1 1 2 | 98 16 | 30198 | -0.006523 |
|
||
| 2 2 5 1 | 3 1 2 2 | 102 16 | 30202 | -0.006539 |
|
||
| 5 1 2 2 | 12 6 1 1 | 60 51 | 34150 | -0.010088 |
|
||
| 6 4 1 3 | 3 4 3 1 | 35 76 | 36975 | -0.010332 |
|
||
| 5 4 2 3 | 11 4 1 1 | 59 76 | 36999 | -0.013283 |
|
||
| 5 4 2 3 | 12 4 1 1 | 60 76 | 37000 | -0.006865 |
|
||
| 5 4 2 3 | 9 5 1 1 | 57 77 | 37111 | 0.008338 |
|
||
| 6 6 1 5 | 11 4 1 2 | 11 100 | 39687 | -0.006115 |
|
||
| 7 3 1 1 | 3 2 1 2 | 3 17 | 42985 | -0.006450 |
|
||
| 7 3 1 1 | 14 2 1 2 | 14 17 | 42996 | -0.013907 |
|
||
| 7 3 1 1 | 15 2 1 2 | 15 17 | 42997 | -0.011129 |
|
||
| 7 3 1 1 | 8 2 2 2 | 24 17 | 43006 | -0.009065 |
|
||
| 7 3 1 1 | 12 2 2 2 | 28 17 | 43010 | -0.008980 |
|
||
| 7 3 1 1 | 1 3 3 3 | 33 33 | 44839 | -0.030133 |
|
||
| 7 3 1 1 | 2 3 3 3 | 34 33 | 44840 | -0.014978 |
|
||
| 7 3 1 1 | 15 4 2 3 | 31 34 | 44951 | -0.014675 |
|
||
| 7 3 1 1 | 16 4 2 3 | 32 34 | 44952 | -0.006148 |
|
||
| 5 3 3 1 | 9 2 1 2 | 65 17 | 43047 | -0.019626 |
|
||
| 5 3 3 1 | 10 2 1 2 | 66 17 | 43048 | -0.013600 |
|
||
| 5 3 3 1 | 7 3 1 2 | 63 18 | 43159 | -0.009726 |
|
||
| 3 3 5 1 | 14 1 1 2 | 98 16 | 42966 | 0.006523 |
|
||
| 3 3 5 1 | 3 1 2 2 | 102 16 | 42970 | 0.006539 |
|
||
| 3 3 5 1 | 12 2 1 3 | 96 32 | 44788 | -0.012316 |
|
||
| 7 4 1 2 | 1 4 1 1 | 1 49 | 46631 | 0.013283 |
|
||
| 7 4 1 2 | 2 4 1 1 | 2 49 | 46632 | 0.006864 |
|
||
| 5 4 3 2 | 8 3 1 1 | 64 48 | 46580 | 0.010331 |
|
||
| 3 4 5 2 | 14 4 2 1 | 113 49 | 46743 | -0.008338 |
|
||
| 8 1 2 3 | 4 6 1 1 | 52 59 | 47822 | 0.010089 |
|
||
| 7 7 1 5 | 11 4 1 2 | 11 100 | 52455 | 0.006115 |
|
||
| 7 4 2 1 | 9 8 1 3 | 33 24 | 55615 | -0.006580 |
|
||
| 7 4 2 1 | 10 8 1 3 | 34 24 | 55616 | -0.006431 |
|
||
| 6 4 3 1 | 1 8 1 3 | 41 24 | 55623 | -0.007277 |
|
||
| 6 4 3 1 | 12 8 1 3 | 52 24 | 55634 | 0.007053 |
|
||
| 8 3 1 2 | 7 1 2 1 | 15 25 | 55669 | 0.006979 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 40 | 56735 | 0.006580 |
|
||
| 8 2 1 3 | 2 1 1 1 | 2 40 | 56736 | 0.006431 |
|
||
| 8 2 1 3 | 1 1 2 1 | 9 40 | 56743 | 0.007277 |
|
||
| 7 2 2 3 | 11 1 1 1 | 35 40 | 56769 | -0.007053 |
|
||
| 6 2 3 3 | 15 1 1 1 | 55 40 | 56789 | -0.006979 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9942
|
||
|
||
Printed all single excitations greater than 0.197703
|
||
|
||
Printed all double excitations greater than 0.006045
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.5865 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.8632 %
|
||
|
||
Double Excitation Contribution : 5.1368 %
|
||
|
||
||T1||/||T2|| : 4.2974
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 2 | 144 | | 0.833177 |
|
||
| 5 1 | 1 3 | 57 | | 0.390322 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 2 | 27 2 1 1 | 143 83 | 14083 | 0.062947 |
|
||
| 1 2 5 2 | 24 3 1 1 | 140 84 | 14250 | 0.057115 |
|
||
| 6 3 2 3 | 11 3 1 1 | 95 99 | 16755 | 0.062948 |
|
||
| 6 3 2 3 | 8 4 1 1 | 92 100 | 16922 | 0.057115 |
|
||
| 1 5 5 5 | 20 2 1 2 | 136 141 | 23936 | -0.089346 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9322
|
||
|
||
Printed all single excitations greater than 0.194795
|
||
|
||
Printed all double excitations greater than 0.045329
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 118102
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 57
|
||
Start vector guessed from diagonal
|
||
... selected element no.144
|
||
Start vector guessed from diagonal
|
||
... selected element no. 85
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5419155074 14.7462710821
|
||
2 0.5819407980 15.8354146424
|
||
3 0.5892999362 16.0356669775
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -108.599913149469032
|
||
@@ 5 2 -108.559887858882846
|
||
@@ 5 3 -108.552528720752690
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.7463 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4724 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1611 % / 0.3666 %
|
||
|
||
||T1||/||T2|| : 13.7305
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 85 | | 0.603918 |
|
||
| 6 2 | 2 1 | 86 | | 0.294124 |
|
||
| 7 3 | 1 1 | 101 | | 0.603933 |
|
||
| 7 3 | 2 1 | 102 | | 0.294131 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 1 2 3 3 | 57 56 | (-) 9407 | 0.003249 |
|
||
| 5 1 1 1 | 5 2 3 3 | 61 56 | (-) 9411 | 0.002936 |
|
||
| 5 1 1 1 | 28 2 3 3 | 84 56 | (-) 9434 | 0.005234 |
|
||
| 6 1 2 1 | 2 2 1 3 | 86 56 | (-) 9436 | 0.003175 |
|
||
| 6 1 2 1 | 15 2 1 3 | 99 56 | (-) 9449 | 0.005233 |
|
||
| 7 1 3 1 | 1 2 1 3 | 101 56 | (-) 9451 | 0.003175 |
|
||
| 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | 0.007424 |
|
||
| 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | 0.008207 |
|
||
| 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | 0.006600 |
|
||
| 5 2 1 2 | 4 3 3 1 | 60 84 | (-) 14170 | -0.004670 |
|
||
| 5 2 1 2 | 7 3 3 1 | 63 84 | (-) 14173 | -0.003180 |
|
||
| 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | 0.006820 |
|
||
| 5 2 1 2 | 24 5 2 1 | 52 86 | (-) 14502 | 0.003376 |
|
||
| 1 2 5 2 | 2 2 1 1 | 118 83 | (+) 14058 | 0.003127 |
|
||
| 1 2 5 2 | 3 2 1 1 | 119 83 | (+) 14059 | 0.003944 |
|
||
| 1 2 5 2 | 27 2 1 1 | 143 83 | (+) 14083 | -0.007456 |
|
||
| 1 2 5 2 | 1 2 2 1 | 144 83 | (-) 14084 | 0.005624 |
|
||
| 1 2 5 2 | 3 2 2 1 | 146 83 | (-) 14086 | 0.003933 |
|
||
| 1 2 5 2 | 4 2 2 1 | 147 83 | (+) 14087 | -0.003574 |
|
||
| 1 2 5 2 | 4 2 2 1 | 147 83 | (-) 14087 | 0.004426 |
|
||
| 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | 0.010071 |
|
||
| 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | -0.008289 |
|
||
| 1 2 5 2 | 21 4 1 1 | 137 85 | (-) 14417 | -0.003302 |
|
||
| 1 2 5 2 | 18 5 1 1 | 134 86 | (-) 14584 | 0.003271 |
|
||
| 5 3 1 3 | 14 3 3 1 | 70 99 | (+) 16730 | -0.003127 |
|
||
| 5 3 1 3 | 15 3 3 1 | 71 99 | (+) 16731 | 0.003944 |
|
||
| 5 3 1 3 | 12 4 1 1 | 12 100 | (-) 16842 | -0.004670 |
|
||
| 5 3 1 3 | 15 4 1 1 | 15 100 | (-) 16845 | -0.003179 |
|
||
| 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | 0.006820 |
|
||
| 5 3 1 3 | 4 6 1 1 | 4 102 | (-) 17174 | 0.003376 |
|
||
| 6 3 2 3 | 11 3 1 1 | 95 99 | (+) 16755 | -0.007455 |
|
||
| 6 3 2 3 | 12 3 1 1 | 96 99 | (-) 16756 | 0.005625 |
|
||
| 6 3 2 3 | 14 3 1 1 | 98 99 | (-) 16758 | 0.003933 |
|
||
| 6 3 2 3 | 15 3 1 1 | 99 99 | (+) 16759 | -0.003574 |
|
||
| 6 3 2 3 | 15 3 1 1 | 99 99 | (-) 16759 | 0.004426 |
|
||
| 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | -0.008289 |
|
||
| 6 3 2 3 | 5 5 1 1 | 89 101 | (-) 17089 | -0.003302 |
|
||
| 6 3 2 3 | 2 6 1 1 | 86 102 | (-) 17256 | 0.003271 |
|
||
| 7 3 3 3 | 16 5 1 1 | 116 101 | (+) 17116 | 0.002993 |
|
||
| 1 3 5 3 | 6 3 1 1 | 122 99 | (+) 16782 | -0.005456 |
|
||
| 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | 0.008208 |
|
||
| 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | 0.006943 |
|
||
| 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | 0.006599 |
|
||
| 1 3 5 3 | 10 3 1 1 | 126 99 | (+) 16786 | -0.004625 |
|
||
| 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | 0.010071 |
|
||
| 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | 0.007424 |
|
||
| 1 3 5 3 | 3 4 1 1 | 119 100 | (+) 16949 | 0.003329 |
|
||
| 1 3 5 3 | 4 4 1 1 | 120 100 | (+) 16950 | 0.003092 |
|
||
| 1 3 5 3 | 5 4 1 1 | 121 100 | (+) 16951 | 0.004021 |
|
||
| 1 3 5 3 | 7 4 1 1 | 123 100 | (+) 16953 | -0.003078 |
|
||
| 5 5 1 5 | 8 3 1 2 | 8 142 | (-) 23978 | -0.004877 |
|
||
| 5 5 1 5 | 10 3 1 2 | 10 142 | (-) 23980 | -0.003998 |
|
||
| 5 5 1 5 | 12 3 1 2 | 12 142 | (-) 23982 | 0.002954 |
|
||
| 1 5 5 5 | 20 2 2 2 | 163 141 | (-) 23963 | -0.004877 |
|
||
| 1 5 5 5 | 22 2 2 2 | 165 141 | (-) 23965 | -0.003998 |
|
||
| 1 5 5 5 | 24 2 2 2 | 167 141 | (-) 23967 | 0.002954 |
|
||
| 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 30217 | -0.002978 |
|
||
| 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | 0.006197 |
|
||
| 6 2 1 1 | 4 2 2 2 | 20 17 | (-) 30234 | 0.005034 |
|
||
| 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | -0.006198 |
|
||
| 6 2 1 1 | 10 2 3 2 | 42 17 | (-) 30256 | -0.005033 |
|
||
| 6 2 1 1 | 14 3 1 2 | 14 18 | (-) 30342 | 0.003162 |
|
||
| 6 2 1 1 | 7 3 3 2 | 39 18 | (-) 30367 | -0.003162 |
|
||
| 6 2 1 1 | 9 3 1 3 | 9 33 | (-) 32047 | -0.005613 |
|
||
| 6 2 1 1 | 2 3 3 3 | 34 33 | (-) 32072 | -0.003051 |
|
||
| 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | -0.003791 |
|
||
| 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | -0.004491 |
|
||
| 2 2 5 1 | 3 1 2 2 | 102 16 | (-) 30202 | 0.002914 |
|
||
| 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | 0.005613 |
|
||
| 6 1 1 2 | 1 4 1 1 | 1 49 | (+) 33863 | -0.006175 |
|
||
| 2 1 5 2 | 12 5 2 1 | 111 50 | (+) 34087 | -0.004446 |
|
||
| 2 1 5 2 | 12 5 2 1 | 111 50 | (-) 34087 | 0.003772 |
|
||
| 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | -0.006062 |
|
||
| 2 1 5 2 | 11 6 2 1 | 110 51 | (-) 34200 | -0.003110 |
|
||
| 2 1 5 2 | 8 7 2 1 | 107 52 | (-) 34311 | 0.002975 |
|
||
| 2 1 5 2 | 9 7 2 1 | 108 52 | (+) 34312 | -0.003392 |
|
||
| 2 1 5 2 | 6 8 2 1 | 105 53 | (-) 34423 | 0.003087 |
|
||
| 2 1 5 2 | 2 10 2 1 | 101 55 | (-) 34647 | -0.003966 |
|
||
| 6 4 1 3 | 10 4 1 1 | 10 76 | (+) 36950 | -0.005476 |
|
||
| 6 4 1 3 | 8 5 1 1 | 8 77 | (+) 37062 | 0.003219 |
|
||
| 5 4 2 3 | 11 4 1 1 | 59 76 | (-) 36999 | -0.006060 |
|
||
| 5 4 2 3 | 12 4 1 1 | 60 76 | (-) 37000 | -0.003109 |
|
||
| 5 4 2 3 | 9 5 1 1 | 57 77 | (-) 37111 | 0.003967 |
|
||
| 6 6 1 5 | 11 4 1 2 | 11 100 | (-) 39687 | -0.002916 |
|
||
| 7 3 1 1 | 3 2 1 2 | 3 17 | (-) 42985 | -0.002979 |
|
||
| 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | -0.006198 |
|
||
| 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 42997 | -0.005033 |
|
||
| 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | -0.006197 |
|
||
| 7 3 1 1 | 12 2 2 2 | 28 17 | (-) 43010 | -0.005034 |
|
||
| 7 3 1 1 | 12 3 1 2 | 12 18 | (-) 43108 | -0.003162 |
|
||
| 7 3 1 1 | 6 3 2 2 | 22 18 | (-) 43118 | -0.003162 |
|
||
| 7 3 1 1 | 2 3 3 3 | 34 33 | (-) 44840 | -0.003051 |
|
||
| 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | -0.003791 |
|
||
| 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | -0.004491 |
|
||
| 3 3 5 1 | 3 1 2 2 | 102 16 | (-) 42970 | 0.002914 |
|
||
| 3 3 5 1 | 12 2 1 3 | 96 32 | (-) 44788 | -0.005613 |
|
||
| 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | -0.005614 |
|
||
| 7 4 1 2 | 1 4 1 1 | 1 49 | (-) 46631 | -0.006060 |
|
||
| 7 4 1 2 | 2 4 1 1 | 2 49 | (-) 46632 | -0.003109 |
|
||
| 3 4 5 2 | 14 4 2 1 | 113 49 | (-) 46743 | 0.003967 |
|
||
| 7 1 1 3 | 10 6 3 1 | 42 59 | (+) 47812 | -0.005477 |
|
||
| 7 1 1 3 | 2 10 3 1 | 34 63 | (+) 48260 | -0.003218 |
|
||
| 3 1 5 3 | 15 3 1 1 | 99 56 | (+) 47527 | -0.006174 |
|
||
| 3 1 5 3 | 11 5 1 1 | 95 58 | (+) 47751 | -0.004446 |
|
||
| 3 1 5 3 | 11 5 1 1 | 95 58 | (-) 47751 | 0.003772 |
|
||
| 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | 0.006062 |
|
||
| 3 1 5 3 | 10 6 1 1 | 94 59 | (-) 47864 | 0.003111 |
|
||
| 3 1 5 3 | 7 7 1 1 | 91 60 | (-) 47975 | 0.002975 |
|
||
| 3 1 5 3 | 8 7 1 1 | 92 60 | (+) 47976 | -0.003392 |
|
||
| 3 1 5 3 | 5 8 1 1 | 89 61 | (-) 48087 | 0.003087 |
|
||
| 3 1 5 3 | 1 10 1 1 | 85 63 | (-) 48311 | 0.003966 |
|
||
| 7 7 1 5 | 11 4 1 2 | 11 100 | (-) 52455 | -0.002916 |
|
||
| 7 4 2 1 | 9 8 1 3 | 33 24 | (+) 55615 | -0.003127 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 40 | (+) 56735 | -0.003127 |
|
||
| 8 2 1 3 | 1 1 3 1 | 17 40 | (+) 56751 | 0.005455 |
|
||
| 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | -0.006943 |
|
||
| 8 2 1 3 | 5 1 3 1 | 21 40 | (+) 56755 | 0.004625 |
|
||
| 8 2 1 3 | 7 2 2 1 | 15 41 | (+) 56821 | -0.003329 |
|
||
| 8 2 1 3 | 8 2 2 1 | 16 41 | (+) 56822 | -0.003091 |
|
||
| 8 2 1 3 | 1 2 3 1 | 17 41 | (+) 56823 | -0.004021 |
|
||
| 8 2 1 3 | 3 2 3 1 | 19 41 | (+) 56825 | 0.003078 |
|
||
| 8 2 1 3 | 5 3 2 1 | 13 42 | (+) 56891 | -0.002993 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9515
|
||
|
||
|
||
Printed all single excitations greater than 0.199472
|
||
|
||
|
||
Printed all double excitations greater than 0.002906
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.8354 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4525 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1427 % / 0.4048 %
|
||
|
||
||T1||/||T2|| : 13.4772
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 85 | | 0.645712 |
|
||
| 6 2 | 2 1 | 86 | | 0.272631 |
|
||
| 7 3 | 1 1 | 101 | | -0.645700 |
|
||
| 7 3 | 2 1 | 102 | | -0.272622 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | 0.008170 |
|
||
| 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | 0.007690 |
|
||
| 5 2 1 2 | 16 3 1 1 | 16 84 | (-) 14126 | -0.008955 |
|
||
| 5 2 1 2 | 19 3 1 1 | 19 84 | (-) 14129 | 0.005650 |
|
||
| 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | -0.005755 |
|
||
| 5 2 1 2 | 4 3 3 1 | 60 84 | (-) 14170 | -0.005541 |
|
||
| 5 2 1 2 | 7 3 3 1 | 63 84 | (-) 14173 | -0.003713 |
|
||
| 5 2 1 2 | 12 4 1 1 | 12 85 | (-) 14292 | -0.004197 |
|
||
| 5 2 1 2 | 13 4 1 1 | 13 85 | (-) 14293 | -0.003699 |
|
||
| 5 2 1 2 | 14 4 1 1 | 14 85 | (-) 14294 | -0.004787 |
|
||
| 5 2 1 2 | 16 4 1 1 | 16 85 | (-) 14296 | 0.003623 |
|
||
| 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | 0.003472 |
|
||
| 5 2 1 2 | 9 5 1 1 | 9 86 | (-) 14459 | -0.003590 |
|
||
| 5 2 1 2 | 11 5 1 1 | 11 86 | (-) 14461 | -0.003282 |
|
||
| 5 2 1 2 | 6 6 1 1 | 6 87 | (-) 14626 | 0.003005 |
|
||
| 5 2 1 2 | 8 6 1 1 | 8 87 | (-) 14628 | 0.003529 |
|
||
| 1 2 5 2 | 1 2 1 1 | 117 83 | (+) 14057 | 0.003216 |
|
||
| 1 2 5 2 | 2 2 1 1 | 118 83 | (+) 14058 | 0.003357 |
|
||
| 1 2 5 2 | 3 2 1 1 | 119 83 | (+) 14059 | 0.004274 |
|
||
| 1 2 5 2 | 27 2 1 1 | 143 83 | (+) 14083 | -0.005217 |
|
||
| 1 2 5 2 | 27 2 1 1 | 143 83 | (-) 14083 | 0.005264 |
|
||
| 1 2 5 2 | 1 2 2 1 | 144 83 | (+) 14084 | -0.004292 |
|
||
| 1 2 5 2 | 1 2 2 1 | 144 83 | (-) 14084 | 0.005947 |
|
||
| 1 2 5 2 | 3 2 2 1 | 146 83 | (-) 14086 | 0.004280 |
|
||
| 1 2 5 2 | 4 2 2 1 | 147 83 | (+) 14087 | -0.004509 |
|
||
| 1 2 5 2 | 4 2 2 1 | 147 83 | (-) 14087 | 0.004860 |
|
||
| 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | 0.011129 |
|
||
| 1 2 5 2 | 24 3 1 1 | 140 84 | (+) 14250 | 0.003338 |
|
||
| 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | -0.004758 |
|
||
| 1 2 5 2 | 25 3 2 1 | 168 84 | (-) 14278 | 0.003275 |
|
||
| 5 3 1 3 | 13 3 3 1 | 69 99 | (+) 16729 | -0.003217 |
|
||
| 5 3 1 3 | 14 3 3 1 | 70 99 | (+) 16730 | 0.003357 |
|
||
| 5 3 1 3 | 15 3 3 1 | 71 99 | (+) 16731 | -0.004274 |
|
||
| 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | 0.005755 |
|
||
| 5 3 1 3 | 12 4 1 1 | 12 100 | (-) 16842 | 0.005541 |
|
||
| 5 3 1 3 | 15 4 1 1 | 15 100 | (-) 16845 | 0.003713 |
|
||
| 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | -0.003468 |
|
||
| 6 3 2 3 | 11 3 1 1 | 95 99 | (+) 16755 | 0.005219 |
|
||
| 6 3 2 3 | 11 3 1 1 | 95 99 | (-) 16755 | -0.005263 |
|
||
| 6 3 2 3 | 12 3 1 1 | 96 99 | (+) 16756 | 0.004292 |
|
||
| 6 3 2 3 | 12 3 1 1 | 96 99 | (-) 16756 | -0.005946 |
|
||
| 6 3 2 3 | 14 3 1 1 | 98 99 | (-) 16758 | -0.004281 |
|
||
| 6 3 2 3 | 15 3 1 1 | 99 99 | (+) 16759 | 0.004509 |
|
||
| 6 3 2 3 | 15 3 1 1 | 99 99 | (-) 16759 | -0.004861 |
|
||
| 6 3 2 3 | 8 4 1 1 | 92 100 | (+) 16922 | -0.003339 |
|
||
| 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | 0.004754 |
|
||
| 7 3 3 3 | 16 5 1 1 | 116 101 | (-) 17116 | 0.003590 |
|
||
| 7 3 3 3 | 13 6 1 1 | 113 102 | (-) 17283 | -0.003005 |
|
||
| 7 3 3 3 | 15 6 1 1 | 115 102 | (-) 17285 | -0.003529 |
|
||
| 1 3 5 3 | 6 3 1 1 | 122 99 | (+) 16782 | 0.007938 |
|
||
| 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | -0.007689 |
|
||
| 1 3 5 3 | 7 3 1 1 | 123 99 | (-) 16783 | 0.008955 |
|
||
| 1 3 5 3 | 8 3 1 1 | 124 99 | (+) 16784 | 0.007278 |
|
||
| 1 3 5 3 | 10 3 1 1 | 126 99 | (-) 16786 | -0.005650 |
|
||
| 1 3 5 3 | 11 3 1 1 | 127 99 | (+) 16787 | 0.003034 |
|
||
| 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | -0.011127 |
|
||
| 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | -0.008171 |
|
||
| 1 3 5 3 | 3 4 1 1 | 119 100 | (-) 16949 | 0.004196 |
|
||
| 1 3 5 3 | 4 4 1 1 | 120 100 | (+) 16950 | 0.003719 |
|
||
| 1 3 5 3 | 4 4 1 1 | 120 100 | (-) 16950 | 0.003699 |
|
||
| 1 3 5 3 | 5 4 1 1 | 121 100 | (-) 16951 | 0.004787 |
|
||
| 1 3 5 3 | 7 4 1 1 | 123 100 | (-) 16953 | -0.003623 |
|
||
| 1 3 5 3 | 19 4 1 1 | 135 100 | (-) 16965 | -0.003276 |
|
||
| 1 3 5 3 | 2 5 1 1 | 118 101 | (-) 17118 | 0.003282 |
|
||
| 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 30217 | -0.003095 |
|
||
| 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | 0.006479 |
|
||
| 6 2 1 1 | 4 2 2 2 | 20 17 | (-) 30234 | 0.005388 |
|
||
| 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | -0.004316 |
|
||
| 6 2 1 1 | 10 2 3 2 | 42 17 | (-) 30256 | -0.004266 |
|
||
| 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | -0.004131 |
|
||
| 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | -0.004770 |
|
||
| 2 2 5 1 | 14 1 1 2 | 98 16 | (-) 30198 | 0.003132 |
|
||
| 2 2 5 1 | 3 1 2 2 | 102 16 | (-) 30202 | 0.003149 |
|
||
| 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | 0.005325 |
|
||
| 6 1 1 2 | 1 4 1 1 | 1 49 | (+) 33863 | -0.004758 |
|
||
| 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | 0.002991 |
|
||
| 2 1 5 2 | 12 5 2 1 | 111 50 | (+) 34087 | -0.005386 |
|
||
| 2 1 5 2 | 12 5 2 1 | 111 50 | (-) 34087 | 0.004545 |
|
||
| 2 1 5 2 | 13 5 2 1 | 112 50 | (-) 34088 | 0.003096 |
|
||
| 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | -0.005864 |
|
||
| 2 1 5 2 | 11 6 2 1 | 110 51 | (-) 34200 | -0.003088 |
|
||
| 2 1 5 2 | 8 7 2 1 | 107 52 | (-) 34311 | 0.003040 |
|
||
| 2 1 5 2 | 6 8 2 1 | 105 53 | (+) 34423 | -0.003092 |
|
||
| 2 1 5 2 | 6 8 2 1 | 105 53 | (-) 34423 | 0.003476 |
|
||
| 2 1 5 2 | 2 10 2 1 | 101 55 | (-) 34647 | -0.004019 |
|
||
| 7 3 1 1 | 3 2 1 2 | 3 17 | (-) 42985 | 0.003095 |
|
||
| 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | 0.004317 |
|
||
| 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 42997 | 0.004266 |
|
||
| 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | 0.006480 |
|
||
| 7 3 1 1 | 12 2 2 2 | 28 17 | (-) 43010 | 0.005387 |
|
||
| 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | 0.004131 |
|
||
| 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | 0.004770 |
|
||
| 3 3 5 1 | 14 1 1 2 | 98 16 | (-) 42966 | -0.003132 |
|
||
| 3 3 5 1 | 3 1 2 2 | 102 16 | (-) 42970 | -0.003148 |
|
||
| 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | 0.005324 |
|
||
| 3 1 5 3 | 15 3 1 1 | 99 56 | (+) 47527 | 0.004758 |
|
||
| 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.002991 |
|
||
| 3 1 5 3 | 11 5 1 1 | 95 58 | (+) 47751 | 0.005385 |
|
||
| 3 1 5 3 | 11 5 1 1 | 95 58 | (-) 47751 | -0.004545 |
|
||
| 3 1 5 3 | 12 5 1 1 | 96 58 | (-) 47752 | -0.003095 |
|
||
| 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | -0.005864 |
|
||
| 3 1 5 3 | 10 6 1 1 | 94 59 | (-) 47864 | -0.003088 |
|
||
| 3 1 5 3 | 7 7 1 1 | 91 60 | (-) 47975 | -0.003040 |
|
||
| 3 1 5 3 | 5 8 1 1 | 89 61 | (+) 48087 | 0.003092 |
|
||
| 3 1 5 3 | 5 8 1 1 | 89 61 | (-) 48087 | -0.003476 |
|
||
| 3 1 5 3 | 1 10 1 1 | 85 63 | (-) 48311 | -0.004019 |
|
||
| 7 4 2 1 | 9 8 1 3 | 33 24 | (+) 55615 | 0.003478 |
|
||
| 7 4 2 1 | 9 8 1 3 | 33 24 | (-) 55615 | 0.003193 |
|
||
| 7 4 2 1 | 10 8 1 3 | 34 24 | (-) 55616 | 0.003160 |
|
||
| 6 4 3 1 | 1 8 1 3 | 41 24 | (-) 55623 | 0.003475 |
|
||
| 4 4 5 1 | 3 8 2 3 | 67 24 | (-) 55649 | -0.003458 |
|
||
| 8 3 1 2 | 7 1 2 1 | 15 25 | (-) 55669 | -0.003349 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 40 | (+) 56735 | -0.003477 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 40 | (-) 56735 | -0.003193 |
|
||
| 8 2 1 3 | 2 1 1 1 | 2 40 | (-) 56736 | -0.003160 |
|
||
| 8 2 1 3 | 1 1 2 1 | 9 40 | (-) 56743 | -0.003475 |
|
||
| 8 2 1 3 | 1 1 3 1 | 17 40 | (+) 56751 | 0.007940 |
|
||
| 8 2 1 3 | 3 1 3 1 | 19 40 | (+) 56753 | 0.007277 |
|
||
| 8 2 1 3 | 4 1 3 1 | 20 40 | (-) 56754 | 0.003458 |
|
||
| 8 2 1 3 | 6 1 3 1 | 22 40 | (+) 56756 | 0.003034 |
|
||
| 8 2 1 3 | 8 2 2 1 | 16 41 | (+) 56822 | 0.003719 |
|
||
| 6 2 3 3 | 15 1 1 1 | 55 40 | (-) 56789 | 0.003349 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9926
|
||
|
||
|
||
Printed all single excitations greater than 0.199452
|
||
|
||
|
||
Printed all double excitations greater than 0.002960
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.0357 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0948 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2610 % / 0.6442 %
|
||
|
||
||T1||/||T2|| : 10.4629
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 2 | 144 | | -0.488663 |
|
||
| 5 1 | 1 3 | 57 | | 0.795211 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | 0.022819 |
|
||
| 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | 0.022818 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9339
|
||
|
||
|
||
Printed all single excitations greater than 0.199093
|
||
|
||
|
||
Printed all double excitations greater than 0.019029
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 54236
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 33
|
||
Start vector guessed from diagonal
|
||
... selected element no.100
|
||
Start vector guessed from diagonal
|
||
... selected element no. 49
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5069231739 13.7940812491
|
||
2 0.6773812948 18.4324826691
|
||
3 0.7785079696 21.1842794711
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -108.634905483031460
|
||
@@ 6 2 -108.464447362113830
|
||
@@ 6 3 -108.363320687310946
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.7941 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.0853 %
|
||
|
||
Double Excitation Contribution : 3.9147 %
|
||
|
||
||T1||/||T2|| : 4.9543
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 3 | 33 | | 0.933106 |
|
||
| 6 1 | 2 3 | 34 | | 0.278873 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 21 22 3 1 | 77 67 | 11297 | 0.058568 |
|
||
| 5 1 1 2 | 19 23 1 1 | 19 68 | 11409 | 0.049979 |
|
||
| 6 1 2 2 | 13 12 1 1 | 97 57 | 9617 | 0.054549 |
|
||
| 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.076388 |
|
||
| 1 6 5 5 | 17 15 1 1 | 133 95 | 16113 | -0.043278 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9824
|
||
|
||
Printed all single excitations greater than 0.196046
|
||
|
||
Printed all double excitations greater than 0.039571
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.4325 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.7131 %
|
||
|
||
Double Excitation Contribution : 4.2869 %
|
||
|
||
||T1||/||T2|| : 4.7251
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 2 | 100 | | 0.968574 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 3 12 2 1 | 31 57 | 9551 | 0.055050 |
|
||
| 5 1 1 2 | 11 22 1 1 | 11 67 | 11231 | 0.066570 |
|
||
| 6 1 2 2 | 5 11 1 1 | 89 56 | 9439 | 0.066141 |
|
||
| 1 1 5 2 | 7 22 1 1 | 123 67 | 11343 | 0.055423 |
|
||
| 5 6 1 5 | 11 15 3 1 | 67 95 | 16047 | -0.059643 |
|
||
| 5 5 2 5 | 10 7 1 2 | 58 146 | 35628 | -0.057666 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9798
|
||
|
||
Printed all single excitations greater than 0.195666
|
||
|
||
Printed all double excitations greater than 0.041410
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.1843 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4688 %
|
||
|
||
Double Excitation Contribution : 3.5312 %
|
||
|
||
||T1||/||T2|| : 5.2267
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 49 | | 0.973318 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 1 1 | 4 18 1 3 | 4 72 | 27138 | -0.061782 |
|
||
| 6 1 1 1 | 3 18 2 3 | 19 72 | 27153 | -0.054435 |
|
||
| 5 1 2 1 | 14 18 1 3 | 62 72 | 27196 | 0.059493 |
|
||
| 5 1 2 1 | 16 18 1 3 | 64 72 | 27198 | 0.039137 |
|
||
| 2 1 5 1 | 7 17 1 3 | 91 71 | 27111 | -0.049888 |
|
||
| 2 1 5 1 | 8 17 1 3 | 92 71 | 27112 | -0.043442 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9816
|
||
|
||
Printed all single excitations greater than 0.196437
|
||
|
||
Printed all double excitations greater than 0.037583
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 108358
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 33
|
||
Start vector guessed from diagonal
|
||
... selected element no.100
|
||
Start vector guessed from diagonal
|
||
... selected element no. 49
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4548412714 12.3768605917
|
||
2 0.6720791959 18.2882052181
|
||
3 0.7721150381 21.0103189560
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -108.686987385463212
|
||
@@ 6 2 -108.469749461040976
|
||
@@ 6 3 -108.369713618804965
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.3769 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0534 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2618 % / 0.6849 %
|
||
|
||
||T1||/||T2|| : 10.2293
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 3 | 33 | | 0.928239 |
|
||
| 6 1 | 2 3 | 34 | | 0.346243 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 21 22 3 1 | 77 67 | (-) 11297 | 0.027814 |
|
||
| 5 1 1 2 | 19 23 1 1 | 19 68 | (-) 11409 | 0.023811 |
|
||
| 6 1 2 2 | 13 12 1 1 | 97 57 | (-) 9617 | 0.021183 |
|
||
| 1 6 5 5 | 17 15 1 1 | 133 95 | (-) 16113 | -0.019773 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9918
|
||
|
||
|
||
Printed all single excitations greater than 0.199051
|
||
|
||
|
||
Printed all double excitations greater than 0.019459
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.2882 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6936 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3452 % / 0.9612 %
|
||
|
||
||T1||/||T2|| : 8.6919
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 2 | 100 | | 0.975235 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 3 12 2 1 | 31 57 | (-) 9551 | 0.027191 |
|
||
| 5 1 1 2 | 11 22 1 1 | 11 67 | (+) 11231 | 0.023019 |
|
||
| 5 1 1 2 | 11 22 1 1 | 11 67 | (-) 11231 | 0.032785 |
|
||
| 6 1 2 2 | 5 11 1 1 | 89 56 | (+) 9439 | 0.025092 |
|
||
| 6 1 2 2 | 5 11 1 1 | 89 56 | (-) 9439 | 0.032727 |
|
||
| 1 1 5 2 | 7 22 1 1 | 123 67 | (-) 11343 | 0.027460 |
|
||
| 5 5 2 5 | 10 7 1 2 | 58 146 | (-) 35628 | 0.028738 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9781
|
||
|
||
|
||
Printed all single excitations greater than 0.198689
|
||
|
||
|
||
Printed all double excitations greater than 0.022859
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.0103 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7780 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3756 % / 0.8463 %
|
||
|
||
||T1||/||T2|| : 8.9909
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 49 | | 0.968632 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 1 1 | 4 18 1 3 | 4 72 | (-) 27138 | 0.030927 |
|
||
| 6 1 1 1 | 3 18 2 3 | 19 72 | (-) 27153 | 0.026879 |
|
||
| 5 1 2 1 | 14 18 1 3 | 62 72 | (-) 27196 | -0.022361 |
|
||
| 2 1 5 1 | 7 17 1 3 | 91 71 | (-) 27111 | 0.024717 |
|
||
| 5 3 3 2 | 13 11 1 1 | 69 35 | (+) 42023 | 0.025064 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9704
|
||
|
||
|
||
Printed all single excitations greater than 0.198774
|
||
|
||
|
||
Printed all double excitations greater than 0.022108
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 54236
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 33
|
||
Start vector guessed from diagonal
|
||
... selected element no.100
|
||
Start vector guessed from diagonal
|
||
... selected element no. 57
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5069231739 13.7940812491
|
||
2 0.6773812948 18.4324826691
|
||
3 0.7785079696 21.1842794711
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -108.634905483031474
|
||
@@ 7 2 -108.464447362113788
|
||
@@ 7 3 -108.363320687310946
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.7941 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.0853 %
|
||
|
||
Double Excitation Contribution : 3.9147 %
|
||
|
||
||T1||/||T2|| : 4.9543
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 3 | 33 | | 0.933106 |
|
||
| 7 1 | 2 3 | 34 | | 0.278873 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.076388 |
|
||
| 5 1 1 3 | 19 15 1 1 | 19 68 | 11409 | 0.054549 |
|
||
| 6 1 2 3 | 13 4 1 1 | 97 57 | 9617 | 0.049979 |
|
||
| 1 1 5 3 | 12 3 2 1 | 155 56 | 9505 | 0.058568 |
|
||
| 1 7 5 5 | 17 15 1 1 | 133 95 | 16113 | -0.043278 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9824
|
||
|
||
Printed all single excitations greater than 0.196046
|
||
|
||
Printed all double excitations greater than 0.039571
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.4325 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.7131 %
|
||
|
||
Double Excitation Contribution : 4.2869 %
|
||
|
||
||T1||/||T2|| : 4.7251
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 2 | 100 | | 0.968574 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 3 4 2 1 | 31 57 | 9551 | 0.055423 |
|
||
| 5 1 1 3 | 11 14 1 1 | 11 67 | 11231 | 0.066141 |
|
||
| 6 1 2 3 | 5 3 1 1 | 89 56 | 9439 | 0.066570 |
|
||
| 1 1 5 3 | 7 14 1 1 | 123 67 | 11343 | 0.055050 |
|
||
| 5 7 1 5 | 11 15 3 1 | 67 95 | 16047 | -0.059643 |
|
||
| 5 5 3 5 | 2 7 1 2 | 58 146 | 43608 | -0.057666 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9798
|
||
|
||
Printed all single excitations greater than 0.195666
|
||
|
||
Printed all double excitations greater than 0.041410
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.1843 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4688 %
|
||
|
||
Double Excitation Contribution : 3.5312 %
|
||
|
||
||T1||/||T2|| : 5.2267
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 57 | | 0.973318 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 2 1 2 | 14 3 2 1 | 30 84 | 36512 | 0.059493 |
|
||
| 7 2 1 2 | 16 3 2 1 | 32 84 | 36514 | 0.039137 |
|
||
| 5 2 3 2 | 3 2 1 1 | 59 83 | 36427 | -0.049888 |
|
||
| 5 2 3 2 | 4 2 1 1 | 60 83 | 36428 | -0.043442 |
|
||
| 3 2 5 2 | 2 2 1 1 | 86 83 | 36454 | -0.054435 |
|
||
| 3 2 5 2 | 2 2 2 1 | 101 83 | 36469 | -0.061782 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9816
|
||
|
||
Printed all single excitations greater than 0.196437
|
||
|
||
Printed all double excitations greater than 0.037583
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 108358
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 33
|
||
Start vector guessed from diagonal
|
||
... selected element no.100
|
||
Start vector guessed from diagonal
|
||
... selected element no. 57
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4548412714 12.3768605917
|
||
2 0.6720791959 18.2882052181
|
||
3 0.7721150381 21.0103189560
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -108.686987385463212
|
||
@@ 7 2 -108.469749461040934
|
||
@@ 7 3 -108.369713618804980
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.3769 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0534 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2618 % / 0.6849 %
|
||
|
||
||T1||/||T2|| : 10.2293
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 3 | 33 | | 0.928239 |
|
||
| 7 1 | 2 3 | 34 | | 0.346243 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 19 15 1 1 | 19 68 | (-) 11409 | 0.021183 |
|
||
| 6 1 2 3 | 13 4 1 1 | 97 57 | (-) 9617 | 0.023811 |
|
||
| 1 1 5 3 | 12 3 2 1 | 155 56 | (-) 9505 | 0.027814 |
|
||
| 1 7 5 5 | 17 15 1 1 | 133 95 | (-) 16113 | -0.019773 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9918
|
||
|
||
|
||
Printed all single excitations greater than 0.199051
|
||
|
||
|
||
Printed all double excitations greater than 0.019459
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.2882 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6936 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3452 % / 0.9612 %
|
||
|
||
||T1||/||T2|| : 8.6919
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 2 | 100 | | 0.975235 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 3 4 2 1 | 31 57 | (-) 9551 | 0.027460 |
|
||
| 5 1 1 3 | 11 14 1 1 | 11 67 | (+) 11231 | 0.025092 |
|
||
| 5 1 1 3 | 11 14 1 1 | 11 67 | (-) 11231 | 0.032727 |
|
||
| 6 1 2 3 | 5 3 1 1 | 89 56 | (+) 9439 | 0.023019 |
|
||
| 6 1 2 3 | 5 3 1 1 | 89 56 | (-) 9439 | 0.032785 |
|
||
| 1 1 5 3 | 7 14 1 1 | 123 67 | (-) 11343 | 0.027191 |
|
||
| 5 5 3 5 | 2 7 1 2 | 58 146 | (-) 43608 | 0.028738 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9781
|
||
|
||
|
||
Printed all single excitations greater than 0.198689
|
||
|
||
|
||
Printed all double excitations greater than 0.022859
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.0103 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7780 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3756 % / 0.8463 %
|
||
|
||
||T1||/||T2|| : 8.9909
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 57 | | 0.968632 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 2 1 2 | 14 3 2 1 | 30 84 | (-) 36512 | -0.022361 |
|
||
| 5 2 3 2 | 3 2 1 1 | 59 83 | (-) 36427 | 0.024717 |
|
||
| 3 2 5 2 | 2 2 1 1 | 86 83 | (+) 36454 | -0.025064 |
|
||
| 3 2 5 2 | 2 2 1 1 | 86 83 | (-) 36454 | 0.026879 |
|
||
| 3 2 5 2 | 2 2 2 1 | 101 83 | (-) 36469 | 0.030927 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9704
|
||
|
||
|
||
Printed all single excitations greater than 0.198774
|
||
|
||
|
||
Printed all double excitations greater than 0.022108
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 49532
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 25
|
||
Start vector guessed from diagonal
|
||
... selected element no. 41
|
||
Start vector guessed from diagonal
|
||
... selected element no. 26
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6154459186 16.7471353525
|
||
2 0.6274754813 17.0744764030
|
||
3 0.9917189670 26.9860458393
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -108.526382738265269
|
||
@@ 8 2 -108.514353175638647
|
||
@@ 8 3 -108.150109689904184
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.7471 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0203 %
|
||
|
||
Double Excitation Contribution : 1.9797 %
|
||
|
||
||T1||/||T2|| : 7.0364
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 41 | | 0.653540 |
|
||
| 6 3 | 2 1 | 42 | | 0.246054 |
|
||
| 7 2 | 1 1 | 25 | | -0.653539 |
|
||
| 7 2 | 2 1 | 26 | | -0.246054 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 26 12 1 1 | 26 36 | 5976 | -0.006609 |
|
||
| 5 3 1 2 | 27 12 1 1 | 27 36 | 5977 | -0.006423 |
|
||
| 5 3 1 2 | 13 12 2 1 | 41 36 | 5991 | 0.008654 |
|
||
| 5 3 1 2 | 14 12 2 1 | 42 36 | 5992 | 0.006241 |
|
||
| 5 3 1 2 | 16 12 2 1 | 44 36 | 5994 | -0.006693 |
|
||
| 7 3 3 2 | 9 11 1 1 | 109 35 | 5889 | 0.006517 |
|
||
| 7 3 3 2 | 10 11 1 1 | 110 35 | 5890 | 0.006395 |
|
||
| 1 3 5 2 | 1 11 1 1 | 117 35 | 5897 | 0.007170 |
|
||
| 1 3 5 2 | 10 11 1 1 | 126 35 | 5906 | -0.008306 |
|
||
| 1 3 5 2 | 12 11 1 1 | 128 35 | 5908 | -0.007015 |
|
||
| 1 3 5 2 | 25 11 1 1 | 141 35 | 5921 | 0.012403 |
|
||
| 1 3 5 2 | 27 11 1 1 | 143 35 | 5923 | -0.007015 |
|
||
| 1 3 5 2 | 1 11 2 1 | 144 35 | 5924 | -0.006908 |
|
||
| 1 3 5 2 | 20 11 2 1 | 163 35 | 5943 | -0.006886 |
|
||
| 5 2 1 3 | 11 3 2 1 | 39 42 | 7009 | -0.006517 |
|
||
| 5 2 1 3 | 12 3 2 1 | 40 42 | 7010 | -0.006396 |
|
||
| 5 2 1 3 | 19 3 2 1 | 47 42 | 7017 | -0.007170 |
|
||
| 5 2 1 3 | 28 3 2 1 | 56 42 | 7026 | -0.012402 |
|
||
| 5 2 1 3 | 2 3 3 1 | 58 42 | 7028 | 0.007015 |
|
||
| 5 2 1 3 | 3 3 3 1 | 59 42 | 7029 | 0.006908 |
|
||
| 5 2 1 3 | 15 3 3 1 | 71 42 | 7041 | 0.008306 |
|
||
| 5 2 1 3 | 17 3 3 1 | 73 42 | 7043 | 0.007015 |
|
||
| 6 2 2 3 | 9 3 1 1 | 93 42 | 7063 | 0.006886 |
|
||
| 1 2 5 3 | 10 3 1 1 | 126 42 | 7096 | -0.008654 |
|
||
| 1 2 5 3 | 11 3 1 1 | 127 42 | 7097 | -0.006241 |
|
||
| 1 2 5 3 | 13 3 1 1 | 129 42 | 7099 | 0.006693 |
|
||
| 1 2 5 3 | 25 3 1 1 | 141 42 | 7111 | 0.006609 |
|
||
| 1 2 5 3 | 26 3 1 1 | 142 42 | 7112 | 0.006423 |
|
||
| 6 3 1 1 | 3 2 1 2 | 3 17 | 13727 | 0.006424 |
|
||
| 6 3 1 1 | 14 2 1 2 | 14 17 | 13738 | 0.013843 |
|
||
| 6 3 1 1 | 15 2 1 2 | 15 17 | 13739 | 0.011094 |
|
||
| 6 3 1 1 | 8 2 2 2 | 24 17 | 13748 | 0.013840 |
|
||
| 6 3 1 1 | 12 2 2 2 | 28 17 | 13752 | 0.011097 |
|
||
| 6 3 1 1 | 12 3 1 2 | 12 18 | 13850 | 0.006040 |
|
||
| 6 3 1 1 | 6 3 2 2 | 22 18 | 13860 | 0.006040 |
|
||
| 6 3 1 1 | 2 3 3 3 | 34 33 | 15582 | 0.006665 |
|
||
| 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | 0.008645 |
|
||
| 5 3 2 1 | 18 2 1 2 | 66 17 | 13790 | 0.010099 |
|
||
| 2 3 5 1 | 14 1 1 2 | 98 16 | 13708 | -0.006458 |
|
||
| 2 3 5 1 | 3 1 2 2 | 102 16 | 13712 | -0.006472 |
|
||
| 2 3 5 1 | 12 2 1 3 | 96 32 | 15530 | 0.012153 |
|
||
| 2 3 5 1 | 7 2 2 3 | 106 32 | 15540 | 0.012154 |
|
||
| 5 4 2 2 | 8 7 1 1 | 56 52 | 17770 | 0.005830 |
|
||
| 5 4 2 2 | 18 7 1 1 | 66 52 | 17780 | 0.005830 |
|
||
| 2 4 5 2 | 10 6 2 1 | 109 51 | 17709 | 0.013068 |
|
||
| 2 4 5 2 | 11 6 2 1 | 110 51 | 17710 | 0.006902 |
|
||
| 5 1 2 3 | 11 23 1 1 | 59 76 | 20509 | 0.013065 |
|
||
| 5 1 2 3 | 12 23 1 1 | 60 76 | 20510 | 0.006900 |
|
||
| 5 1 2 3 | 9 24 1 1 | 57 77 | 20621 | -0.008366 |
|
||
| 5 1 2 3 | 10 24 1 1 | 58 77 | 20622 | -0.005738 |
|
||
| 2 1 5 3 | 2 2 2 1 | 101 55 | 18157 | 0.008364 |
|
||
| 2 1 5 3 | 3 2 2 1 | 102 55 | 18158 | 0.005737 |
|
||
| 6 7 1 5 | 11 4 1 2 | 11 100 | 23197 | 0.005923 |
|
||
| 7 2 1 1 | 3 2 1 2 | 3 17 | 26495 | -0.006424 |
|
||
| 7 2 1 1 | 16 2 1 2 | 16 17 | 26508 | 0.013840 |
|
||
| 7 2 1 1 | 4 2 2 2 | 20 17 | 26512 | 0.011097 |
|
||
| 7 2 1 1 | 9 2 3 2 | 41 17 | 26533 | -0.013842 |
|
||
| 7 2 1 1 | 10 2 3 2 | 42 17 | 26534 | -0.011095 |
|
||
| 7 2 1 1 | 14 3 1 2 | 14 18 | 26620 | 0.006040 |
|
||
| 7 2 1 1 | 7 3 3 2 | 39 18 | 26645 | -0.006040 |
|
||
| 7 2 1 1 | 9 3 1 3 | 9 33 | 28325 | -0.012153 |
|
||
| 7 2 1 1 | 2 3 3 3 | 34 33 | 28350 | -0.006665 |
|
||
| 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | -0.008644 |
|
||
| 5 2 3 1 | 10 2 1 2 | 66 17 | 26558 | -0.010098 |
|
||
| 3 2 5 1 | 14 1 1 2 | 98 16 | 26476 | 0.006458 |
|
||
| 3 2 5 1 | 3 1 2 2 | 102 16 | 26480 | 0.006473 |
|
||
| 3 2 5 1 | 14 2 1 3 | 98 32 | 28300 | 0.012154 |
|
||
| 7 1 1 2 | 1 4 1 1 | 1 49 | 30141 | -0.013065 |
|
||
| 7 1 1 2 | 2 4 1 1 | 2 49 | 30142 | -0.006900 |
|
||
| 7 1 1 2 | 10 15 3 1 | 42 60 | 31436 | 0.005830 |
|
||
| 5 1 3 2 | 11 15 1 1 | 67 60 | 31461 | -0.005830 |
|
||
| 3 1 5 2 | 14 4 2 1 | 113 49 | 30253 | 0.008366 |
|
||
| 3 1 5 2 | 15 4 2 1 | 114 49 | 30254 | 0.005738 |
|
||
| 3 1 5 2 | 9 14 1 1 | 93 59 | 31373 | 0.013069 |
|
||
| 3 1 5 2 | 10 14 1 1 | 94 59 | 31374 | 0.006902 |
|
||
| 3 1 5 2 | 1 18 1 1 | 85 63 | 31821 | 0.008364 |
|
||
| 3 1 5 2 | 2 18 1 1 | 86 63 | 31822 | 0.005737 |
|
||
| 7 6 1 5 | 11 4 1 2 | 11 100 | 35965 | -0.005924 |
|
||
| 8 1 1 1 | 6 3 1 3 | 6 57 | 41474 | 0.006515 |
|
||
| 8 1 1 1 | 7 3 1 3 | 7 57 | 41475 | -0.006220 |
|
||
| 8 1 1 1 | 2 3 2 3 | 10 57 | 41478 | 0.006397 |
|
||
| 8 1 1 1 | 1 4 1 3 | 1 58 | 41541 | 0.017715 |
|
||
| 8 1 1 1 | 2 4 1 3 | 2 58 | 41542 | -0.008844 |
|
||
| 8 1 1 1 | 3 4 1 3 | 3 58 | 41543 | 0.010420 |
|
||
| 8 1 1 1 | 4 4 1 3 | 4 58 | 41544 | 0.007015 |
|
||
| 8 1 1 1 | 5 4 1 3 | 5 58 | 41545 | 0.006020 |
|
||
| 8 1 1 1 | 8 6 3 3 | 24 60 | 41708 | -0.007142 |
|
||
| 7 1 2 1 | 7 3 1 3 | 31 57 | 41499 | 0.011789 |
|
||
| 7 1 2 1 | 8 3 1 3 | 32 57 | 41500 | 0.012729 |
|
||
| 7 1 2 1 | 9 3 1 3 | 33 57 | 41501 | 0.007171 |
|
||
| 7 1 2 1 | 10 3 1 3 | 34 57 | 41502 | 0.008869 |
|
||
| 7 1 2 1 | 11 3 1 3 | 35 57 | 41503 | 0.010514 |
|
||
| 7 1 2 1 | 12 3 1 3 | 36 57 | 41504 | 0.005899 |
|
||
| 6 1 3 1 | 4 4 1 3 | 44 58 | 41584 | -0.012618 |
|
||
| 6 1 3 1 | 6 4 1 3 | 46 58 | 41586 | -0.011813 |
|
||
| 6 1 3 1 | 7 4 1 3 | 47 58 | 41587 | 0.006888 |
|
||
| 6 1 3 1 | 9 4 1 3 | 49 58 | 41589 | -0.007758 |
|
||
| 6 1 3 1 | 14 5 1 3 | 54 59 | 41666 | -0.010220 |
|
||
| 4 1 5 1 | 2 3 1 3 | 58 57 | 41526 | 0.022484 |
|
||
| 4 1 5 1 | 3 3 1 3 | 59 57 | 41527 | -0.012940 |
|
||
| 4 1 5 1 | 4 3 1 3 | 60 57 | 41528 | 0.010385 |
|
||
| 4 1 5 1 | 5 3 1 3 | 61 57 | 41529 | -0.007015 |
|
||
| 4 1 5 1 | 6 3 1 3 | 62 57 | 41530 | 0.008180 |
|
||
| 4 1 5 1 | 3 6 2 3 | 67 60 | 41751 | 0.007632 |
|
||
| 8 2 1 2 | 6 13 2 1 | 14 94 | 44146 | 0.006515 |
|
||
| 8 2 1 2 | 7 13 2 1 | 15 94 | 44147 | 0.006221 |
|
||
| 8 2 1 2 | 2 13 3 1 | 18 94 | 44150 | 0.006396 |
|
||
| 8 2 1 2 | 1 14 2 1 | 9 95 | 44213 | -0.022482 |
|
||
| 8 2 1 2 | 2 14 2 1 | 10 95 | 44214 | 0.012941 |
|
||
| 8 2 1 2 | 3 14 2 1 | 11 95 | 44215 | -0.010386 |
|
||
| 8 2 1 2 | 4 14 2 1 | 12 95 | 44216 | 0.007015 |
|
||
| 8 2 1 2 | 5 14 2 1 | 13 95 | 44217 | -0.008180 |
|
||
| 7 2 2 2 | 15 13 1 1 | 39 94 | 44171 | -0.011787 |
|
||
| 7 2 2 2 | 16 13 1 1 | 40 94 | 44172 | -0.012728 |
|
||
| 6 2 3 2 | 1 13 1 1 | 41 94 | 44173 | 0.007171 |
|
||
| 6 2 3 2 | 2 13 1 1 | 42 94 | 44174 | -0.008869 |
|
||
| 6 2 3 2 | 3 13 1 1 | 43 94 | 44175 | -0.010515 |
|
||
| 6 2 3 2 | 4 13 1 1 | 44 94 | 44176 | -0.005900 |
|
||
| 6 2 3 2 | 12 14 1 1 | 52 95 | 44256 | 0.012617 |
|
||
| 6 2 3 2 | 14 14 1 1 | 54 95 | 44258 | 0.011814 |
|
||
| 6 2 3 2 | 15 14 1 1 | 55 95 | 44259 | 0.006888 |
|
||
| 4 2 5 2 | 2 13 2 1 | 66 94 | 44198 | -0.017713 |
|
||
| 4 2 5 2 | 3 13 2 1 | 67 94 | 44199 | 0.008844 |
|
||
| 4 2 5 2 | 4 13 2 1 | 68 94 | 44200 | -0.010421 |
|
||
| 4 2 5 2 | 5 13 2 1 | 69 94 | 44201 | -0.007015 |
|
||
| 4 2 5 2 | 6 13 2 1 | 70 94 | 44202 | -0.006019 |
|
||
| 4 2 5 2 | 1 14 1 1 | 57 95 | 44261 | 0.007759 |
|
||
| 4 2 5 2 | 6 15 1 1 | 62 96 | 44338 | 0.010220 |
|
||
| 8 3 1 3 | 1 1 3 1 | 17 97 | 44365 | 0.007143 |
|
||
| 8 3 1 3 | 3 2 1 1 | 3 98 | 44423 | -0.007633 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9933
|
||
|
||
Printed all single excitations greater than 0.198010
|
||
|
||
Printed all double excitations greater than 0.005628
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.0745 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7163 %
|
||
|
||
Double Excitation Contribution : 2.2837 %
|
||
|
||
||T1||/||T2|| : 6.5414
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 41 | | 0.659742 |
|
||
| 6 3 | 2 1 | 42 | | 0.226916 |
|
||
| 7 2 | 1 1 | 25 | | 0.659741 |
|
||
| 7 2 | 2 1 | 26 | | 0.226916 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 26 12 1 1 | 26 36 | 5976 | 0.007584 |
|
||
| 5 3 1 2 | 13 12 2 1 | 41 36 | 5991 | 0.008698 |
|
||
| 5 3 1 2 | 14 12 2 1 | 42 36 | 5992 | 0.006991 |
|
||
| 5 3 1 2 | 16 12 2 1 | 44 36 | 5994 | -0.007051 |
|
||
| 1 3 5 2 | 10 11 1 1 | 126 35 | 5906 | 0.011221 |
|
||
| 1 3 5 2 | 13 11 1 1 | 129 35 | 5909 | -0.006280 |
|
||
| 1 3 5 2 | 25 11 1 1 | 141 35 | 5921 | 0.013193 |
|
||
| 1 3 5 2 | 1 11 2 1 | 144 35 | 5924 | -0.007271 |
|
||
| 5 2 1 3 | 28 3 2 1 | 56 42 | 7026 | 0.013192 |
|
||
| 5 2 1 3 | 3 3 3 1 | 59 42 | 7029 | -0.007271 |
|
||
| 5 2 1 3 | 15 3 3 1 | 71 42 | 7041 | 0.011221 |
|
||
| 5 2 1 3 | 18 3 3 1 | 74 42 | 7044 | -0.006280 |
|
||
| 1 2 5 3 | 10 3 1 1 | 126 42 | 7096 | 0.008698 |
|
||
| 1 2 5 3 | 11 3 1 1 | 127 42 | 7097 | 0.006991 |
|
||
| 1 2 5 3 | 13 3 1 1 | 129 42 | 7099 | -0.007051 |
|
||
| 1 2 5 3 | 25 3 1 1 | 141 42 | 7111 | 0.007585 |
|
||
| 6 3 1 1 | 3 2 1 2 | 3 17 | 13727 | 0.006450 |
|
||
| 6 3 1 1 | 14 2 1 2 | 14 17 | 13738 | 0.009067 |
|
||
| 6 3 1 1 | 15 2 1 2 | 15 17 | 13739 | 0.008979 |
|
||
| 6 3 1 1 | 8 2 2 2 | 24 17 | 13748 | 0.013904 |
|
||
| 6 3 1 1 | 12 2 2 2 | 28 17 | 13752 | 0.011131 |
|
||
| 6 3 1 1 | 1 3 3 3 | 33 33 | 15581 | 0.030134 |
|
||
| 6 3 1 1 | 2 3 3 3 | 34 33 | 15582 | 0.014979 |
|
||
| 6 3 1 1 | 15 4 2 3 | 31 34 | 15693 | 0.014676 |
|
||
| 6 3 1 1 | 16 4 2 3 | 32 34 | 15694 | 0.006148 |
|
||
| 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | 0.019626 |
|
||
| 5 3 2 1 | 18 2 1 2 | 66 17 | 13790 | 0.013600 |
|
||
| 5 3 2 1 | 15 3 1 2 | 63 18 | 13901 | 0.009726 |
|
||
| 2 3 5 1 | 14 1 1 2 | 98 16 | 13708 | -0.006523 |
|
||
| 2 3 5 1 | 3 1 2 2 | 102 16 | 13712 | -0.006539 |
|
||
| 2 3 5 1 | 7 2 2 3 | 106 32 | 15540 | 0.012317 |
|
||
| 5 4 2 2 | 20 6 1 1 | 68 51 | 17668 | -0.010333 |
|
||
| 2 4 5 2 | 10 6 2 1 | 109 51 | 17709 | -0.013287 |
|
||
| 2 4 5 2 | 11 6 2 1 | 110 51 | 17710 | -0.006867 |
|
||
| 6 1 1 3 | 8 23 1 1 | 8 76 | 20458 | 0.010087 |
|
||
| 2 1 5 3 | 2 2 2 1 | 101 55 | 18157 | -0.008336 |
|
||
| 6 7 1 5 | 11 4 1 2 | 11 100 | 23197 | -0.006115 |
|
||
| 7 2 1 1 | 3 2 1 2 | 3 17 | 26495 | 0.006450 |
|
||
| 7 2 1 1 | 16 2 1 2 | 16 17 | 26508 | -0.013904 |
|
||
| 7 2 1 1 | 4 2 2 2 | 20 17 | 26512 | -0.011132 |
|
||
| 7 2 1 1 | 9 2 3 2 | 41 17 | 26533 | 0.009067 |
|
||
| 7 2 1 1 | 10 2 3 2 | 42 17 | 26534 | 0.008979 |
|
||
| 7 2 1 1 | 1 3 3 3 | 33 33 | 28349 | 0.030134 |
|
||
| 7 2 1 1 | 2 3 3 3 | 34 33 | 28350 | 0.014979 |
|
||
| 7 2 1 1 | 15 4 2 3 | 31 34 | 28461 | 0.014676 |
|
||
| 7 2 1 1 | 16 4 2 3 | 32 34 | 28462 | 0.006148 |
|
||
| 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | 0.019626 |
|
||
| 5 2 3 1 | 10 2 1 2 | 66 17 | 26558 | 0.013600 |
|
||
| 5 2 3 1 | 7 3 1 2 | 63 18 | 26669 | 0.009726 |
|
||
| 3 2 5 1 | 14 1 1 2 | 98 16 | 26476 | -0.006523 |
|
||
| 3 2 5 1 | 3 1 2 2 | 102 16 | 26480 | -0.006539 |
|
||
| 3 2 5 1 | 14 2 1 3 | 98 32 | 28300 | -0.012318 |
|
||
| 7 1 1 2 | 12 14 3 1 | 44 59 | 31324 | -0.010334 |
|
||
| 3 1 5 2 | 7 3 1 1 | 91 48 | 30117 | 0.010087 |
|
||
| 3 1 5 2 | 9 14 1 1 | 93 59 | 31373 | 0.013287 |
|
||
| 3 1 5 2 | 10 14 1 1 | 94 59 | 31374 | 0.006867 |
|
||
| 3 1 5 2 | 1 18 1 1 | 85 63 | 31821 | 0.008336 |
|
||
| 7 6 1 5 | 11 4 1 2 | 11 100 | 35965 | -0.006115 |
|
||
| 8 1 1 1 | 6 3 1 3 | 6 57 | 41474 | -0.006578 |
|
||
| 8 1 1 1 | 7 3 1 3 | 7 57 | 41475 | 0.006478 |
|
||
| 8 1 1 1 | 2 3 2 3 | 10 57 | 41478 | -0.006432 |
|
||
| 8 1 1 1 | 1 4 1 3 | 1 58 | 41541 | -0.018542 |
|
||
| 8 1 1 1 | 2 4 1 3 | 2 58 | 41542 | 0.011096 |
|
||
| 8 1 1 1 | 3 4 1 3 | 3 58 | 41543 | -0.010315 |
|
||
| 8 1 1 1 | 5 4 1 3 | 5 58 | 41545 | -0.007126 |
|
||
| 8 1 1 1 | 8 6 3 3 | 24 60 | 41708 | 0.008980 |
|
||
| 7 1 2 1 | 7 3 1 3 | 31 57 | 41499 | -0.012675 |
|
||
| 7 1 2 1 | 8 3 1 3 | 32 57 | 41500 | -0.013282 |
|
||
| 7 1 2 1 | 9 3 1 3 | 33 57 | 41501 | -0.007279 |
|
||
| 7 1 2 1 | 10 3 1 3 | 34 57 | 41502 | -0.009077 |
|
||
| 7 1 2 1 | 11 3 1 3 | 35 57 | 41503 | -0.011074 |
|
||
| 7 1 2 1 | 12 3 1 3 | 36 57 | 41504 | -0.006121 |
|
||
| 6 1 3 1 | 4 4 1 3 | 44 58 | 41584 | 0.013417 |
|
||
| 6 1 3 1 | 6 4 1 3 | 46 58 | 41586 | 0.012388 |
|
||
| 6 1 3 1 | 7 4 1 3 | 47 58 | 41587 | -0.006981 |
|
||
| 6 1 3 1 | 9 4 1 3 | 49 58 | 41589 | 0.008037 |
|
||
| 6 1 3 1 | 14 5 1 3 | 54 59 | 41666 | 0.010614 |
|
||
| 6 1 3 1 | 7 8 1 3 | 47 62 | 41875 | 0.006416 |
|
||
| 4 1 5 1 | 2 3 1 3 | 58 57 | 41526 | -0.023485 |
|
||
| 4 1 5 1 | 3 3 1 3 | 59 57 | 41527 | 0.013271 |
|
||
| 4 1 5 1 | 4 3 1 3 | 60 57 | 41528 | -0.010887 |
|
||
| 4 1 5 1 | 5 3 1 3 | 61 57 | 41529 | 0.007053 |
|
||
| 4 1 5 1 | 6 3 1 3 | 62 57 | 41530 | -0.008298 |
|
||
| 4 1 5 1 | 3 6 2 3 | 67 60 | 41751 | -0.008004 |
|
||
| 4 1 5 1 | 8 10 2 3 | 72 64 | 42044 | -0.006233 |
|
||
| 8 2 1 2 | 6 13 2 1 | 14 94 | 44146 | 0.006578 |
|
||
| 8 2 1 2 | 7 13 2 1 | 15 94 | 44147 | 0.006478 |
|
||
| 8 2 1 2 | 2 13 3 1 | 18 94 | 44150 | 0.006432 |
|
||
| 8 2 1 2 | 1 14 2 1 | 9 95 | 44213 | -0.023483 |
|
||
| 8 2 1 2 | 2 14 2 1 | 10 95 | 44214 | 0.013271 |
|
||
| 8 2 1 2 | 3 14 2 1 | 11 95 | 44215 | -0.010887 |
|
||
| 8 2 1 2 | 4 14 2 1 | 12 95 | 44216 | 0.007053 |
|
||
| 8 2 1 2 | 5 14 2 1 | 13 95 | 44217 | -0.008298 |
|
||
| 7 2 2 2 | 15 13 1 1 | 39 94 | 44171 | -0.012675 |
|
||
| 7 2 2 2 | 16 13 1 1 | 40 94 | 44172 | -0.013281 |
|
||
| 6 2 3 2 | 1 13 1 1 | 41 94 | 44173 | 0.007279 |
|
||
| 6 2 3 2 | 2 13 1 1 | 42 94 | 44174 | -0.009077 |
|
||
| 6 2 3 2 | 3 13 1 1 | 43 94 | 44175 | -0.011074 |
|
||
| 6 2 3 2 | 4 13 1 1 | 44 94 | 44176 | -0.006121 |
|
||
| 6 2 3 2 | 12 14 1 1 | 52 95 | 44256 | 0.013417 |
|
||
| 6 2 3 2 | 14 14 1 1 | 54 95 | 44258 | 0.012388 |
|
||
| 6 2 3 2 | 15 14 1 1 | 55 95 | 44259 | 0.006981 |
|
||
| 4 2 5 2 | 2 13 2 1 | 66 94 | 44198 | -0.018541 |
|
||
| 4 2 5 2 | 3 13 2 1 | 67 94 | 44199 | 0.011096 |
|
||
| 4 2 5 2 | 4 13 2 1 | 68 94 | 44200 | -0.010315 |
|
||
| 4 2 5 2 | 6 13 2 1 | 70 94 | 44202 | -0.007126 |
|
||
| 4 2 5 2 | 1 14 1 1 | 57 95 | 44261 | 0.008037 |
|
||
| 4 2 5 2 | 6 15 1 1 | 62 96 | 44338 | 0.010614 |
|
||
| 8 3 1 3 | 1 1 3 1 | 17 97 | 44365 | 0.008981 |
|
||
| 8 3 1 3 | 3 2 1 1 | 3 98 | 44423 | -0.008004 |
|
||
| 7 3 2 3 | 16 3 1 1 | 40 99 | 44532 | 0.006417 |
|
||
| 4 3 5 3 | 1 5 2 1 | 65 101 | 44701 | -0.006233 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9938
|
||
|
||
Printed all single excitations greater than 0.197703
|
||
|
||
Printed all double excitations greater than 0.006045
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.9860 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.5755 %
|
||
|
||
Double Excitation Contribution : 3.4245 %
|
||
|
||
||T1||/||T2|| : 5.3105
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 41 | | 0.238181 |
|
||
| 6 3 | 2 1 | 42 | | -0.646705 |
|
||
| 7 2 | 1 1 | 25 | | -0.238217 |
|
||
| 7 2 | 2 1 | 26 | | 0.646813 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 25 12 1 1 | 25 36 | 5975 | 0.013547 |
|
||
| 5 3 1 2 | 12 12 2 1 | 40 36 | 5990 | -0.010257 |
|
||
| 1 3 5 2 | 9 11 1 1 | 125 35 | 5905 | 0.017249 |
|
||
| 1 3 5 2 | 24 11 1 1 | 140 35 | 5920 | -0.019663 |
|
||
| 5 2 1 3 | 27 3 2 1 | 55 42 | 7025 | 0.019666 |
|
||
| 5 2 1 3 | 14 3 3 1 | 70 42 | 7040 | -0.017247 |
|
||
| 1 2 5 3 | 9 3 1 1 | 125 42 | 7095 | 0.010260 |
|
||
| 1 2 5 3 | 24 3 1 1 | 140 42 | 7110 | -0.013545 |
|
||
| 6 3 1 1 | 12 3 1 2 | 12 18 | 13850 | -0.012398 |
|
||
| 6 3 1 1 | 13 3 1 2 | 13 18 | 13851 | -0.011320 |
|
||
| 6 3 1 1 | 6 3 2 2 | 22 18 | 13860 | -0.012396 |
|
||
| 6 3 1 1 | 10 3 2 2 | 26 18 | 13864 | -0.011322 |
|
||
| 6 3 1 1 | 2 3 3 3 | 34 33 | 15582 | 0.019476 |
|
||
| 6 3 1 1 | 15 4 2 3 | 31 34 | 15693 | -0.020706 |
|
||
| 5 3 2 1 | 18 2 1 2 | 66 17 | 13790 | 0.010548 |
|
||
| 5 3 2 1 | 15 3 1 2 | 63 18 | 13901 | -0.016529 |
|
||
| 2 3 5 1 | 5 2 2 3 | 104 32 | 15538 | -0.011922 |
|
||
| 2 3 5 1 | 10 3 1 3 | 94 33 | 15642 | -0.007642 |
|
||
| 2 3 5 1 | 5 3 2 3 | 104 33 | 15652 | -0.007642 |
|
||
| 6 4 1 2 | 1 4 1 1 | 1 49 | 17373 | -0.017389 |
|
||
| 2 4 5 2 | 14 4 2 1 | 113 49 | 17485 | 0.010752 |
|
||
| 7 2 1 1 | 14 3 1 2 | 14 18 | 26620 | -0.012397 |
|
||
| 7 2 1 1 | 2 3 2 2 | 18 18 | 26624 | -0.011325 |
|
||
| 7 2 1 1 | 7 3 3 2 | 39 18 | 26645 | 0.012399 |
|
||
| 7 2 1 1 | 8 3 3 2 | 40 18 | 26646 | 0.011322 |
|
||
| 7 2 1 1 | 2 3 3 3 | 34 33 | 28350 | -0.019474 |
|
||
| 7 2 1 1 | 7 4 1 3 | 7 34 | 28437 | 0.007643 |
|
||
| 7 2 1 1 | 15 4 2 3 | 31 34 | 28461 | 0.020708 |
|
||
| 5 2 3 1 | 10 2 1 2 | 66 17 | 26558 | -0.010547 |
|
||
| 5 2 3 1 | 7 3 1 2 | 63 18 | 26669 | 0.016531 |
|
||
| 3 2 5 1 | 12 2 1 3 | 96 32 | 28298 | 0.011923 |
|
||
| 3 2 5 1 | 12 3 1 3 | 96 33 | 28412 | -0.007644 |
|
||
| 3 1 5 2 | 15 11 1 1 | 99 56 | 31037 | 0.017386 |
|
||
| 3 1 5 2 | 13 12 1 1 | 97 57 | 31149 | -0.010751 |
|
||
| 8 1 1 1 | 7 3 1 3 | 7 57 | 41475 | -0.007668 |
|
||
| 8 1 1 1 | 1 4 1 3 | 1 58 | 41541 | 0.031912 |
|
||
| 8 1 1 1 | 2 4 1 3 | 2 58 | 41542 | -0.008727 |
|
||
| 8 1 1 1 | 3 4 1 3 | 3 58 | 41543 | 0.016363 |
|
||
| 8 1 1 1 | 1 6 2 3 | 9 60 | 41693 | -0.026216 |
|
||
| 8 1 1 1 | 2 6 2 3 | 10 60 | 41694 | 0.011938 |
|
||
| 8 1 1 1 | 3 6 2 3 | 11 60 | 41695 | -0.011502 |
|
||
| 8 1 1 1 | 5 6 2 3 | 13 60 | 41697 | -0.007650 |
|
||
| 8 1 1 1 | 8 6 3 3 | 24 60 | 41708 | -0.022928 |
|
||
| 7 1 2 1 | 7 3 1 3 | 31 57 | 41499 | 0.034124 |
|
||
| 7 1 2 1 | 8 3 1 3 | 32 57 | 41500 | 0.018937 |
|
||
| 7 1 2 1 | 11 3 1 3 | 35 57 | 41503 | 0.018235 |
|
||
| 7 1 2 1 | 1 6 1 3 | 25 60 | 41709 | 0.009040 |
|
||
| 7 1 2 1 | 2 6 1 3 | 26 60 | 41710 | -0.011590 |
|
||
| 6 1 3 1 | 4 4 1 3 | 44 58 | 41584 | -0.029699 |
|
||
| 6 1 3 1 | 5 4 1 3 | 45 58 | 41585 | 0.012149 |
|
||
| 6 1 3 1 | 6 4 1 3 | 46 58 | 41586 | -0.018345 |
|
||
| 6 1 3 1 | 9 4 1 3 | 49 58 | 41589 | -0.008000 |
|
||
| 6 1 3 1 | 14 5 1 3 | 54 59 | 41666 | -0.018957 |
|
||
| 6 1 3 1 | 15 5 1 3 | 55 59 | 41667 | -0.015324 |
|
||
| 4 1 5 1 | 2 3 1 3 | 58 57 | 41526 | 0.034329 |
|
||
| 4 1 5 1 | 3 3 1 3 | 59 57 | 41527 | -0.009558 |
|
||
| 4 1 5 1 | 4 3 1 3 | 60 57 | 41528 | 0.016184 |
|
||
| 4 1 5 1 | 1 5 1 3 | 57 59 | 41669 | -0.008798 |
|
||
| 4 1 5 1 | 2 5 1 3 | 58 59 | 41670 | -0.012141 |
|
||
| 4 1 5 1 | 3 6 2 3 | 67 60 | 41751 | 0.018509 |
|
||
| 4 1 5 1 | 5 6 2 3 | 69 60 | 41753 | 0.013764 |
|
||
| 4 1 5 1 | 8 6 2 3 | 72 60 | 41756 | 0.007635 |
|
||
| 8 2 1 2 | 7 13 2 1 | 15 94 | 44147 | 0.007667 |
|
||
| 8 2 1 2 | 1 14 2 1 | 9 95 | 44213 | -0.034323 |
|
||
| 8 2 1 2 | 2 14 2 1 | 10 95 | 44214 | 0.009557 |
|
||
| 8 2 1 2 | 3 14 2 1 | 11 95 | 44215 | -0.016181 |
|
||
| 7 2 2 2 | 15 13 1 1 | 39 94 | 44171 | -0.034117 |
|
||
| 7 2 2 2 | 16 13 1 1 | 40 94 | 44172 | -0.018933 |
|
||
| 6 2 3 2 | 3 13 1 1 | 43 94 | 44175 | -0.018231 |
|
||
| 6 2 3 2 | 12 14 1 1 | 52 95 | 44256 | 0.029692 |
|
||
| 6 2 3 2 | 13 14 1 1 | 53 95 | 44257 | -0.012148 |
|
||
| 6 2 3 2 | 14 14 1 1 | 54 95 | 44258 | 0.018342 |
|
||
| 4 2 5 2 | 2 13 2 1 | 66 94 | 44198 | -0.031906 |
|
||
| 4 2 5 2 | 3 13 2 1 | 67 94 | 44199 | 0.008726 |
|
||
| 4 2 5 2 | 4 13 2 1 | 68 94 | 44200 | -0.016360 |
|
||
| 4 2 5 2 | 1 14 1 1 | 57 95 | 44261 | 0.007999 |
|
||
| 4 2 5 2 | 6 15 1 1 | 62 96 | 44338 | 0.018954 |
|
||
| 4 2 5 2 | 7 15 1 1 | 63 96 | 44339 | 0.015321 |
|
||
| 4 2 5 2 | 1 15 2 1 | 65 96 | 44341 | 0.008796 |
|
||
| 4 2 5 2 | 2 15 2 1 | 66 96 | 44342 | 0.012140 |
|
||
| 8 3 1 3 | 1 1 3 1 | 17 97 | 44365 | 0.022924 |
|
||
| 8 3 1 3 | 2 1 3 1 | 18 97 | 44366 | -0.009039 |
|
||
| 8 3 1 3 | 3 1 3 1 | 19 97 | 44367 | 0.011589 |
|
||
| 8 3 1 3 | 3 2 1 1 | 3 98 | 44423 | -0.018506 |
|
||
| 8 3 1 3 | 5 2 1 1 | 5 98 | 44425 | -0.013762 |
|
||
| 8 3 1 3 | 8 2 1 1 | 8 98 | 44428 | -0.007634 |
|
||
| 7 3 2 3 | 8 1 1 1 | 32 97 | 44380 | 0.026210 |
|
||
| 7 3 2 3 | 9 1 1 1 | 33 97 | 44381 | -0.011936 |
|
||
| 7 3 2 3 | 10 1 1 1 | 34 97 | 44382 | 0.011501 |
|
||
| 7 3 2 3 | 12 1 1 1 | 36 97 | 44384 | 0.007649 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9878
|
||
|
||
Printed all single excitations greater than 0.196546
|
||
|
||
Printed all double excitations greater than 0.007402
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 98992
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 25
|
||
Start vector guessed from diagonal
|
||
... selected element no. 41
|
||
Start vector guessed from diagonal
|
||
... selected element no. 26
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5819416346 15.8354374082
|
||
2 0.6154708536 16.7478138682
|
||
3 0.9773644169 26.5954386621
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -108.559887022253406
|
||
@@ 8 2 -108.526357803270045
|
||
@@ 8 3 -108.164464239979267
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.8354 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4525 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1427 % / 0.4048 %
|
||
|
||
||T1||/||T2|| : 13.4773
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 41 | | 0.645707 |
|
||
| 6 3 | 2 1 | 42 | | 0.272627 |
|
||
| 7 2 | 1 1 | 25 | | 0.645704 |
|
||
| 7 2 | 2 1 | 26 | | 0.272625 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 26 12 1 1 | 26 36 | (-) 5976 | 0.003223 |
|
||
| 5 3 1 2 | 13 12 2 1 | 41 36 | (-) 5991 | 0.003752 |
|
||
| 5 3 1 2 | 14 12 2 1 | 42 36 | (-) 5992 | 0.003377 |
|
||
| 5 3 1 2 | 16 12 2 1 | 44 36 | (-) 5994 | -0.003111 |
|
||
| 7 3 3 2 | 9 11 1 1 | 109 35 | (+) 5889 | -0.003358 |
|
||
| 1 3 5 2 | 10 11 1 1 | 126 35 | (-) 5906 | 0.003763 |
|
||
| 1 3 5 2 | 11 11 1 1 | 127 35 | (-) 5907 | 0.002979 |
|
||
| 1 3 5 2 | 25 11 1 1 | 141 35 | (-) 5921 | 0.004695 |
|
||
| 1 3 5 2 | 26 11 1 1 | 142 35 | (-) 5922 | 0.003324 |
|
||
| 5 2 1 3 | 11 3 2 1 | 39 42 | (+) 7009 | -0.003358 |
|
||
| 5 2 1 3 | 27 3 2 1 | 55 42 | (+) 7025 | 0.007939 |
|
||
| 5 2 1 3 | 28 3 2 1 | 56 42 | (-) 7026 | 0.004695 |
|
||
| 5 2 1 3 | 1 3 3 1 | 57 42 | (+) 7027 | 0.007278 |
|
||
| 5 2 1 3 | 1 3 3 1 | 57 42 | (-) 7027 | 0.003324 |
|
||
| 5 2 1 3 | 4 3 3 1 | 60 42 | (+) 7030 | 0.003034 |
|
||
| 5 2 1 3 | 15 3 3 1 | 71 42 | (-) 7041 | 0.003763 |
|
||
| 5 2 1 3 | 16 3 3 1 | 72 42 | (-) 7042 | 0.002979 |
|
||
| 1 2 5 3 | 10 3 1 1 | 126 42 | (+) 7096 | 0.003719 |
|
||
| 1 2 5 3 | 10 3 1 1 | 126 42 | (-) 7096 | 0.003752 |
|
||
| 1 2 5 3 | 11 3 1 1 | 127 42 | (-) 7097 | 0.003377 |
|
||
| 1 2 5 3 | 13 3 1 1 | 129 42 | (-) 7099 | -0.003111 |
|
||
| 1 2 5 3 | 25 3 1 1 | 141 42 | (-) 7111 | 0.003223 |
|
||
| 6 3 1 1 | 3 2 1 2 | 3 17 | (-) 13727 | -0.003095 |
|
||
| 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | -0.006481 |
|
||
| 6 3 1 1 | 15 2 1 2 | 15 17 | (-) 13739 | -0.005386 |
|
||
| 6 3 1 1 | 8 2 2 2 | 24 17 | (-) 13748 | -0.004316 |
|
||
| 6 3 1 1 | 12 2 2 2 | 28 17 | (-) 13752 | -0.004266 |
|
||
| 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | -0.004131 |
|
||
| 5 3 2 1 | 18 2 1 2 | 66 17 | (-) 13790 | -0.004770 |
|
||
| 2 3 5 1 | 14 1 1 2 | 98 16 | (-) 13708 | 0.003132 |
|
||
| 2 3 5 1 | 3 1 2 2 | 102 16 | (-) 13712 | 0.003148 |
|
||
| 2 3 5 1 | 12 2 1 3 | 96 32 | (-) 15530 | -0.005323 |
|
||
| 6 4 1 2 | 1 4 1 1 | 1 49 | (+) 17373 | -0.004758 |
|
||
| 6 4 1 2 | 1 4 1 1 | 1 49 | (-) 17373 | 0.002991 |
|
||
| 2 4 5 2 | 12 5 2 1 | 111 50 | (+) 17597 | -0.005385 |
|
||
| 2 4 5 2 | 12 5 2 1 | 111 50 | (-) 17597 | 0.004545 |
|
||
| 2 4 5 2 | 13 5 2 1 | 112 50 | (-) 17598 | 0.003095 |
|
||
| 2 4 5 2 | 8 7 2 1 | 107 52 | (-) 17821 | 0.003040 |
|
||
| 2 4 5 2 | 6 8 2 1 | 105 53 | (+) 17933 | -0.003092 |
|
||
| 2 4 5 2 | 6 8 2 1 | 105 53 | (-) 17933 | 0.003476 |
|
||
| 5 1 2 3 | 11 23 1 1 | 59 76 | (-) 20509 | -0.005862 |
|
||
| 5 1 2 3 | 12 23 1 1 | 60 76 | (-) 20510 | -0.003087 |
|
||
| 5 1 2 3 | 9 24 1 1 | 57 77 | (-) 20621 | 0.004019 |
|
||
| 7 2 1 1 | 3 2 1 2 | 3 17 | (-) 26495 | -0.003095 |
|
||
| 7 2 1 1 | 16 2 1 2 | 16 17 | (-) 26508 | 0.004316 |
|
||
| 7 2 1 1 | 4 2 2 2 | 20 17 | (-) 26512 | 0.004266 |
|
||
| 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | -0.006481 |
|
||
| 7 2 1 1 | 10 2 3 2 | 42 17 | (-) 26534 | -0.005386 |
|
||
| 7 2 1 1 | 9 3 1 3 | 9 33 | (-) 28325 | -0.005323 |
|
||
| 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.004131 |
|
||
| 5 2 3 1 | 10 2 1 2 | 66 17 | (-) 26558 | -0.004770 |
|
||
| 3 2 5 1 | 14 1 1 2 | 98 16 | (-) 26476 | 0.003132 |
|
||
| 3 2 5 1 | 3 1 2 2 | 102 16 | (-) 26480 | 0.003148 |
|
||
| 7 1 1 2 | 1 4 1 1 | 1 49 | (-) 30141 | -0.005862 |
|
||
| 7 1 1 2 | 2 4 1 1 | 2 49 | (-) 30142 | -0.003087 |
|
||
| 3 1 5 2 | 14 4 2 1 | 113 49 | (-) 30253 | 0.004019 |
|
||
| 3 1 5 2 | 15 11 1 1 | 99 56 | (+) 31037 | -0.004758 |
|
||
| 3 1 5 2 | 15 11 1 1 | 99 56 | (-) 31037 | 0.002991 |
|
||
| 3 1 5 2 | 11 13 1 1 | 95 58 | (+) 31261 | -0.005385 |
|
||
| 3 1 5 2 | 11 13 1 1 | 95 58 | (-) 31261 | 0.004544 |
|
||
| 3 1 5 2 | 12 13 1 1 | 96 58 | (-) 31262 | 0.003095 |
|
||
| 3 1 5 2 | 7 15 1 1 | 91 60 | (-) 31485 | 0.003040 |
|
||
| 3 1 5 2 | 5 16 1 1 | 89 61 | (+) 31597 | -0.003092 |
|
||
| 3 1 5 2 | 5 16 1 1 | 89 61 | (-) 31597 | 0.003476 |
|
||
| 8 1 1 1 | 5 3 1 3 | 5 57 | (+) 41473 | 0.003216 |
|
||
| 8 1 1 1 | 6 3 1 3 | 6 57 | (+) 41474 | 0.003477 |
|
||
| 8 1 1 1 | 6 3 1 3 | 6 57 | (-) 41474 | 0.003193 |
|
||
| 8 1 1 1 | 7 3 1 3 | 7 57 | (+) 41475 | 0.004274 |
|
||
| 8 1 1 1 | 2 3 2 3 | 10 57 | (-) 41478 | 0.003161 |
|
||
| 8 1 1 1 | 1 4 1 3 | 1 58 | (-) 41541 | 0.008182 |
|
||
| 8 1 1 1 | 2 4 1 3 | 2 58 | (-) 41542 | -0.004194 |
|
||
| 8 1 1 1 | 3 4 1 3 | 3 58 | (-) 41543 | 0.004853 |
|
||
| 8 1 1 1 | 4 4 1 3 | 4 58 | (-) 41544 | 0.003458 |
|
||
| 8 1 1 1 | 8 6 3 3 | 24 60 | (-) 41708 | -0.003204 |
|
||
| 7 1 2 1 | 7 3 1 3 | 31 57 | (+) 41499 | -0.005218 |
|
||
| 7 1 2 1 | 7 3 1 3 | 31 57 | (-) 41499 | 0.005265 |
|
||
| 7 1 2 1 | 8 3 1 3 | 32 57 | (+) 41500 | -0.004292 |
|
||
| 7 1 2 1 | 8 3 1 3 | 32 57 | (-) 41500 | 0.005947 |
|
||
| 7 1 2 1 | 9 3 1 3 | 33 57 | (-) 41501 | 0.003475 |
|
||
| 7 1 2 1 | 10 3 1 3 | 34 57 | (-) 41502 | 0.004280 |
|
||
| 7 1 2 1 | 11 3 1 3 | 35 57 | (+) 41503 | -0.004509 |
|
||
| 7 1 2 1 | 11 3 1 3 | 35 57 | (-) 41503 | 0.004861 |
|
||
| 6 1 3 1 | 4 4 1 3 | 44 58 | (-) 41584 | -0.005756 |
|
||
| 6 1 3 1 | 6 4 1 3 | 46 58 | (-) 41586 | -0.005541 |
|
||
| 6 1 3 1 | 7 4 1 3 | 47 58 | (-) 41587 | 0.003350 |
|
||
| 6 1 3 1 | 9 4 1 3 | 49 58 | (-) 41589 | -0.003713 |
|
||
| 6 1 3 1 | 14 5 1 3 | 54 59 | (+) 41666 | 0.003338 |
|
||
| 6 1 3 1 | 14 5 1 3 | 54 59 | (-) 41666 | -0.004756 |
|
||
| 4 1 5 1 | 2 3 1 3 | 58 57 | (-) 41526 | 0.010635 |
|
||
| 4 1 5 1 | 3 3 1 3 | 59 57 | (-) 41527 | -0.005260 |
|
||
| 4 1 5 1 | 4 3 1 3 | 60 57 | (-) 41528 | 0.005185 |
|
||
| 4 1 5 1 | 6 3 1 3 | 62 57 | (-) 41530 | 0.003472 |
|
||
| 4 1 5 1 | 3 6 2 3 | 67 60 | (-) 41751 | 0.003470 |
|
||
| 8 2 1 2 | 5 13 2 1 | 13 94 | (+) 44145 | 0.003216 |
|
||
| 8 2 1 2 | 6 13 2 1 | 14 94 | (+) 44146 | -0.003477 |
|
||
| 8 2 1 2 | 6 13 2 1 | 14 94 | (-) 44146 | -0.003193 |
|
||
| 8 2 1 2 | 7 13 2 1 | 15 94 | (+) 44147 | 0.004274 |
|
||
| 8 2 1 2 | 2 13 3 1 | 18 94 | (-) 44150 | -0.003161 |
|
||
| 8 2 1 2 | 1 14 2 1 | 9 95 | (-) 44213 | 0.010635 |
|
||
| 8 2 1 2 | 2 14 2 1 | 10 95 | (-) 44214 | -0.005260 |
|
||
| 8 2 1 2 | 3 14 2 1 | 11 95 | (-) 44215 | 0.005185 |
|
||
| 8 2 1 2 | 5 14 2 1 | 13 95 | (-) 44217 | 0.003473 |
|
||
| 7 2 2 2 | 15 13 1 1 | 39 94 | (+) 44171 | -0.005219 |
|
||
| 7 2 2 2 | 15 13 1 1 | 39 94 | (-) 44171 | 0.005265 |
|
||
| 7 2 2 2 | 16 13 1 1 | 40 94 | (+) 44172 | -0.004292 |
|
||
| 7 2 2 2 | 16 13 1 1 | 40 94 | (-) 44172 | 0.005947 |
|
||
| 6 2 3 2 | 1 13 1 1 | 41 94 | (-) 44173 | -0.003475 |
|
||
| 6 2 3 2 | 2 13 1 1 | 42 94 | (-) 44174 | 0.004280 |
|
||
| 6 2 3 2 | 3 13 1 1 | 43 94 | (+) 44175 | -0.004509 |
|
||
| 6 2 3 2 | 3 13 1 1 | 43 94 | (-) 44175 | 0.004861 |
|
||
| 6 2 3 2 | 12 14 1 1 | 52 95 | (-) 44256 | -0.005756 |
|
||
| 6 2 3 2 | 14 14 1 1 | 54 95 | (-) 44258 | -0.005541 |
|
||
| 6 2 3 2 | 15 14 1 1 | 55 95 | (-) 44259 | -0.003350 |
|
||
| 4 2 5 2 | 2 13 2 1 | 66 94 | (+) 44198 | -0.007939 |
|
||
| 4 2 5 2 | 2 13 2 1 | 66 94 | (-) 44198 | 0.008181 |
|
||
| 4 2 5 2 | 3 13 2 1 | 67 94 | (-) 44199 | -0.004194 |
|
||
| 4 2 5 2 | 4 13 2 1 | 68 94 | (+) 44200 | -0.007278 |
|
||
| 4 2 5 2 | 4 13 2 1 | 68 94 | (-) 44200 | 0.004853 |
|
||
| 4 2 5 2 | 5 13 2 1 | 69 94 | (-) 44201 | 0.003458 |
|
||
| 4 2 5 2 | 7 13 2 1 | 71 94 | (+) 44203 | -0.003034 |
|
||
| 4 2 5 2 | 1 14 1 1 | 57 95 | (-) 44261 | -0.003713 |
|
||
| 4 2 5 2 | 6 15 1 1 | 62 96 | (+) 44338 | 0.003338 |
|
||
| 4 2 5 2 | 6 15 1 1 | 62 96 | (-) 44338 | -0.004755 |
|
||
| 8 3 1 3 | 1 1 3 1 | 17 97 | (-) 44365 | -0.003204 |
|
||
| 8 3 1 3 | 2 1 3 1 | 18 97 | (+) 44366 | -0.003719 |
|
||
| 8 3 1 3 | 3 2 1 1 | 3 98 | (-) 44423 | 0.003469 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9926
|
||
|
||
|
||
Printed all single excitations greater than 0.199452
|
||
|
||
|
||
Printed all double excitations greater than 0.002960
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.7478 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2806 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1776 % / 0.5418 %
|
||
|
||
||T1||/||T2|| : 11.7473
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 41 | | -0.657637 |
|
||
| 6 3 | 2 1 | 42 | | -0.247820 |
|
||
| 7 2 | 1 1 | 25 | | 0.657638 |
|
||
| 7 2 | 2 1 | 26 | | 0.247822 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 26 12 1 1 | 26 36 | (-) 5976 | 0.003803 |
|
||
| 5 3 1 2 | 13 12 2 1 | 41 36 | (-) 5991 | -0.003876 |
|
||
| 5 3 1 2 | 14 12 2 1 | 42 36 | (-) 5992 | -0.003785 |
|
||
| 7 3 3 2 | 9 11 1 1 | 109 35 | (+) 5889 | 0.003686 |
|
||
| 1 3 5 2 | 1 11 1 1 | 117 35 | (-) 5897 | 0.003607 |
|
||
| 1 3 5 2 | 10 11 1 1 | 126 35 | (-) 5906 | 0.005266 |
|
||
| 1 3 5 2 | 25 11 1 1 | 141 35 | (-) 5921 | -0.005153 |
|
||
| 1 3 5 2 | 20 11 2 1 | 163 35 | (-) 5943 | -0.003465 |
|
||
| 5 2 1 3 | 11 3 2 1 | 39 42 | (+) 7009 | -0.003686 |
|
||
| 5 2 1 3 | 19 3 2 1 | 47 42 | (-) 7017 | -0.003608 |
|
||
| 5 2 1 3 | 27 3 2 1 | 55 42 | (+) 7025 | 0.008188 |
|
||
| 5 2 1 3 | 28 3 2 1 | 56 42 | (-) 7026 | 0.005153 |
|
||
| 5 2 1 3 | 1 3 3 1 | 57 42 | (+) 7027 | 0.008074 |
|
||
| 5 2 1 3 | 15 3 3 1 | 71 42 | (-) 7041 | -0.005266 |
|
||
| 6 2 2 3 | 9 3 1 1 | 93 42 | (-) 7063 | 0.003464 |
|
||
| 1 2 5 3 | 10 3 1 1 | 126 42 | (+) 7096 | 0.004534 |
|
||
| 1 2 5 3 | 10 3 1 1 | 126 42 | (-) 7096 | 0.003876 |
|
||
| 1 2 5 3 | 11 3 1 1 | 127 42 | (-) 7097 | 0.003785 |
|
||
| 1 2 5 3 | 25 3 1 1 | 141 42 | (-) 7111 | -0.003803 |
|
||
| 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | 0.004568 |
|
||
| 6 3 1 1 | 15 2 1 2 | 15 17 | (-) 13739 | 0.004468 |
|
||
| 6 3 1 1 | 8 2 2 2 | 24 17 | (-) 13748 | 0.004566 |
|
||
| 6 3 1 1 | 12 2 2 2 | 28 17 | (-) 13752 | 0.004468 |
|
||
| 6 3 1 1 | 1 3 3 3 | 33 33 | (-) 15581 | 0.014810 |
|
||
| 6 3 1 1 | 2 3 3 3 | 34 33 | (-) 15582 | 0.007538 |
|
||
| 6 3 1 1 | 15 4 2 3 | 31 34 | (-) 15693 | 0.007396 |
|
||
| 5 3 2 1 | 17 2 1 2 | 65 17 | (+) 13789 | -0.008699 |
|
||
| 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | 0.009809 |
|
||
| 5 3 2 1 | 18 2 1 2 | 66 17 | (+) 13790 | -0.004668 |
|
||
| 5 3 2 1 | 18 2 1 2 | 66 17 | (-) 13790 | 0.006873 |
|
||
| 5 3 2 1 | 15 3 1 2 | 63 18 | (+) 13901 | -0.004668 |
|
||
| 5 3 2 1 | 15 3 1 2 | 63 18 | (-) 13901 | 0.005062 |
|
||
| 6 4 1 2 | 1 4 1 1 | 1 49 | (+) 17373 | -0.005033 |
|
||
| 5 4 2 2 | 20 6 1 1 | 68 51 | (-) 17668 | 0.005142 |
|
||
| 2 4 5 2 | 12 5 2 1 | 111 50 | (+) 17597 | -0.005612 |
|
||
| 2 4 5 2 | 12 5 2 1 | 111 50 | (-) 17597 | 0.004645 |
|
||
| 2 4 5 2 | 6 8 2 1 | 105 53 | (-) 17933 | 0.003536 |
|
||
| 6 1 1 3 | 8 23 1 1 | 8 76 | (+) 20458 | -0.003849 |
|
||
| 6 1 1 3 | 8 23 1 1 | 8 76 | (-) 20458 | 0.005141 |
|
||
| 7 2 1 1 | 16 2 1 2 | 16 17 | (-) 26508 | 0.004566 |
|
||
| 7 2 1 1 | 4 2 2 2 | 20 17 | (-) 26512 | 0.004468 |
|
||
| 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | -0.004568 |
|
||
| 7 2 1 1 | 10 2 3 2 | 42 17 | (-) 26534 | -0.004468 |
|
||
| 7 2 1 1 | 1 3 3 3 | 33 33 | (-) 28349 | -0.014810 |
|
||
| 7 2 1 1 | 2 3 3 3 | 34 33 | (-) 28350 | -0.007538 |
|
||
| 7 2 1 1 | 15 4 2 3 | 31 34 | (-) 28461 | -0.007396 |
|
||
| 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.009809 |
|
||
| 5 2 3 1 | 10 2 1 2 | 66 17 | (-) 26558 | -0.006873 |
|
||
| 5 2 3 1 | 7 3 1 2 | 63 18 | (-) 26669 | -0.005062 |
|
||
| 7 1 1 2 | 12 14 3 1 | 44 59 | (+) 31324 | 0.003848 |
|
||
| 7 1 1 2 | 12 14 3 1 | 44 59 | (-) 31324 | -0.005142 |
|
||
| 3 1 5 2 | 7 3 1 1 | 91 48 | (-) 30117 | -0.005141 |
|
||
| 3 1 5 2 | 15 11 1 1 | 99 56 | (+) 31037 | 0.005033 |
|
||
| 3 1 5 2 | 11 13 1 1 | 95 58 | (+) 31261 | 0.005612 |
|
||
| 3 1 5 2 | 11 13 1 1 | 95 58 | (-) 31261 | -0.004644 |
|
||
| 3 1 5 2 | 5 16 1 1 | 89 61 | (-) 31597 | -0.003536 |
|
||
| 8 1 1 1 | 5 3 1 3 | 5 57 | (+) 41473 | 0.003441 |
|
||
| 8 1 1 1 | 6 3 1 3 | 6 57 | (+) 41474 | 0.003686 |
|
||
| 8 1 1 1 | 7 3 1 3 | 7 57 | (+) 41475 | 0.004543 |
|
||
| 8 1 1 1 | 1 4 1 3 | 1 58 | (-) 41541 | 0.008816 |
|
||
| 8 1 1 1 | 2 4 1 3 | 2 58 | (-) 41542 | -0.005423 |
|
||
| 8 1 1 1 | 3 4 1 3 | 3 58 | (-) 41543 | 0.004913 |
|
||
| 8 1 1 1 | 5 4 1 3 | 5 58 | (-) 41545 | 0.003539 |
|
||
| 8 1 1 1 | 8 6 3 3 | 24 60 | (-) 41708 | -0.004309 |
|
||
| 7 1 2 1 | 7 3 1 3 | 31 57 | (+) 41499 | -0.005713 |
|
||
| 7 1 2 1 | 7 3 1 3 | 31 57 | (-) 41499 | 0.005927 |
|
||
| 7 1 2 1 | 8 3 1 3 | 32 57 | (+) 41500 | -0.004544 |
|
||
| 7 1 2 1 | 8 3 1 3 | 32 57 | (-) 41500 | 0.006402 |
|
||
| 7 1 2 1 | 9 3 1 3 | 33 57 | (-) 41501 | 0.003608 |
|
||
| 7 1 2 1 | 10 3 1 3 | 34 57 | (-) 41502 | 0.004462 |
|
||
| 7 1 2 1 | 11 3 1 3 | 35 57 | (+) 41503 | -0.004835 |
|
||
| 7 1 2 1 | 11 3 1 3 | 35 57 | (-) 41503 | 0.005287 |
|
||
| 6 1 3 1 | 4 4 1 3 | 44 58 | (-) 41584 | -0.006345 |
|
||
| 6 1 3 1 | 6 4 1 3 | 46 58 | (-) 41586 | -0.005940 |
|
||
| 6 1 3 1 | 7 4 1 3 | 47 58 | (-) 41587 | 0.003466 |
|
||
| 6 1 3 1 | 9 4 1 3 | 49 58 | (-) 41589 | -0.003903 |
|
||
| 6 1 3 1 | 14 5 1 3 | 54 59 | (+) 41666 | 0.003728 |
|
||
| 6 1 3 1 | 14 5 1 3 | 54 59 | (-) 41666 | -0.005142 |
|
||
| 4 1 5 1 | 2 3 1 3 | 58 57 | (-) 41526 | 0.011400 |
|
||
| 4 1 5 1 | 3 3 1 3 | 59 57 | (-) 41527 | -0.005536 |
|
||
| 4 1 5 1 | 4 3 1 3 | 60 57 | (-) 41528 | 0.005549 |
|
||
| 4 1 5 1 | 6 3 1 3 | 62 57 | (-) 41530 | 0.003606 |
|
||
| 4 1 5 1 | 3 6 2 3 | 67 60 | (-) 41751 | 0.003840 |
|
||
| 8 2 1 2 | 5 13 2 1 | 13 94 | (+) 44145 | -0.003441 |
|
||
| 8 2 1 2 | 6 13 2 1 | 14 94 | (+) 44146 | 0.003686 |
|
||
| 8 2 1 2 | 7 13 2 1 | 15 94 | (+) 44147 | -0.004543 |
|
||
| 8 2 1 2 | 1 14 2 1 | 9 95 | (-) 44213 | -0.011400 |
|
||
| 8 2 1 2 | 2 14 2 1 | 10 95 | (-) 44214 | 0.005536 |
|
||
| 8 2 1 2 | 3 14 2 1 | 11 95 | (-) 44215 | -0.005550 |
|
||
| 8 2 1 2 | 5 14 2 1 | 13 95 | (-) 44217 | -0.003606 |
|
||
| 7 2 2 2 | 15 13 1 1 | 39 94 | (+) 44171 | 0.005712 |
|
||
| 7 2 2 2 | 15 13 1 1 | 39 94 | (-) 44171 | -0.005926 |
|
||
| 7 2 2 2 | 16 13 1 1 | 40 94 | (+) 44172 | 0.004544 |
|
||
| 7 2 2 2 | 16 13 1 1 | 40 94 | (-) 44172 | -0.006402 |
|
||
| 6 2 3 2 | 1 13 1 1 | 41 94 | (-) 44173 | 0.003608 |
|
||
| 6 2 3 2 | 2 13 1 1 | 42 94 | (-) 44174 | -0.004462 |
|
||
| 6 2 3 2 | 3 13 1 1 | 43 94 | (+) 44175 | 0.004836 |
|
||
| 6 2 3 2 | 3 13 1 1 | 43 94 | (-) 44175 | -0.005287 |
|
||
| 6 2 3 2 | 12 14 1 1 | 52 95 | (-) 44256 | 0.006344 |
|
||
| 6 2 3 2 | 14 14 1 1 | 54 95 | (-) 44258 | 0.005941 |
|
||
| 6 2 3 2 | 15 14 1 1 | 55 95 | (-) 44259 | 0.003466 |
|
||
| 4 2 5 2 | 2 13 2 1 | 66 94 | (+) 44198 | 0.008188 |
|
||
| 4 2 5 2 | 2 13 2 1 | 66 94 | (-) 44198 | -0.008815 |
|
||
| 4 2 5 2 | 3 13 2 1 | 67 94 | (-) 44199 | 0.005423 |
|
||
| 4 2 5 2 | 4 13 2 1 | 68 94 | (+) 44200 | 0.008074 |
|
||
| 4 2 5 2 | 4 13 2 1 | 68 94 | (-) 44200 | -0.004913 |
|
||
| 4 2 5 2 | 6 13 2 1 | 70 94 | (-) 44202 | -0.003538 |
|
||
| 4 2 5 2 | 1 14 1 1 | 57 95 | (-) 44261 | 0.003903 |
|
||
| 4 2 5 2 | 6 15 1 1 | 62 96 | (+) 44338 | -0.003729 |
|
||
| 4 2 5 2 | 6 15 1 1 | 62 96 | (-) 44338 | 0.005143 |
|
||
| 8 3 1 3 | 1 1 3 1 | 17 97 | (-) 44365 | 0.004310 |
|
||
| 8 3 1 3 | 2 1 3 1 | 18 97 | (+) 44366 | 0.004534 |
|
||
| 8 3 1 3 | 3 2 1 1 | 3 98 | (-) 44423 | -0.003840 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9958
|
||
|
||
|
||
Printed all single excitations greater than 0.199279
|
||
|
||
|
||
Printed all double excitations greater than 0.003393
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.5954 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8242 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3363 % / 0.8395 %
|
||
|
||
||T1||/||T2|| : 9.1678
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 41 | | -0.271492 |
|
||
| 6 3 | 2 1 | 42 | | 0.636522 |
|
||
| 7 2 | 1 1 | 25 | | -0.271494 |
|
||
| 7 2 | 2 1 | 26 | | 0.636526 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 25 12 1 1 | 25 36 | (-) 5975 | 0.006493 |
|
||
| 5 3 1 2 | 12 12 2 1 | 40 36 | (-) 5990 | 0.007301 |
|
||
| 1 3 5 2 | 9 11 1 1 | 125 35 | (-) 5905 | 0.006730 |
|
||
| 1 3 5 2 | 24 11 1 1 | 140 35 | (-) 5920 | 0.008623 |
|
||
| 5 2 1 3 | 27 3 2 1 | 55 42 | (+) 7025 | -0.006706 |
|
||
| 5 2 1 3 | 27 3 2 1 | 55 42 | (-) 7025 | 0.008622 |
|
||
| 5 2 1 3 | 1 3 3 1 | 57 42 | (+) 7027 | -0.006115 |
|
||
| 5 2 1 3 | 14 3 3 1 | 70 42 | (-) 7040 | 0.006730 |
|
||
| 1 2 5 3 | 9 3 1 1 | 125 42 | (+) 7095 | 0.015931 |
|
||
| 1 2 5 3 | 9 3 1 1 | 125 42 | (-) 7095 | 0.007300 |
|
||
| 1 2 5 3 | 11 3 1 1 | 127 42 | (+) 7097 | 0.008075 |
|
||
| 1 2 5 3 | 24 3 1 1 | 140 42 | (-) 7110 | 0.006494 |
|
||
| 6 3 1 1 | 12 3 1 2 | 12 18 | (-) 13850 | -0.005520 |
|
||
| 6 3 1 1 | 13 3 1 2 | 13 18 | (-) 13851 | -0.005457 |
|
||
| 6 3 1 1 | 6 3 2 2 | 22 18 | (-) 13860 | -0.005222 |
|
||
| 6 3 1 1 | 2 3 3 3 | 34 33 | (-) 15582 | 0.009583 |
|
||
| 6 3 1 1 | 15 4 2 3 | 31 34 | (-) 15693 | -0.010754 |
|
||
| 5 3 2 1 | 18 2 1 2 | 66 17 | (+) 13790 | -0.005746 |
|
||
| 5 3 2 1 | 18 2 1 2 | 66 17 | (-) 13790 | 0.005438 |
|
||
| 5 3 2 1 | 15 3 1 2 | 63 18 | (+) 13901 | 0.005746 |
|
||
| 5 3 2 1 | 15 3 1 2 | 63 18 | (-) 13901 | -0.008396 |
|
||
| 2 3 5 1 | 5 2 2 3 | 104 32 | (-) 15538 | 0.005157 |
|
||
| 6 4 1 2 | 1 4 1 1 | 1 49 | (+) 17373 | 0.006333 |
|
||
| 6 4 1 2 | 1 4 1 1 | 1 49 | (-) 17373 | 0.006163 |
|
||
| 6 4 1 2 | 2 4 1 1 | 2 49 | (+) 17374 | -0.010230 |
|
||
| 6 4 1 2 | 2 4 1 1 | 2 49 | (-) 17374 | 0.004853 |
|
||
| 2 4 5 2 | 14 4 2 1 | 113 49 | (-) 17485 | -0.005343 |
|
||
| 2 4 5 2 | 15 4 2 1 | 114 49 | (+) 17486 | 0.005224 |
|
||
| 2 4 5 2 | 12 5 2 1 | 111 50 | (+) 17597 | 0.005896 |
|
||
| 2 4 5 2 | 13 5 2 1 | 112 50 | (+) 17598 | -0.006564 |
|
||
| 7 2 1 1 | 14 3 1 2 | 14 18 | (-) 26620 | 0.005223 |
|
||
| 7 2 1 1 | 7 3 3 2 | 39 18 | (-) 26645 | -0.005521 |
|
||
| 7 2 1 1 | 8 3 3 2 | 40 18 | (-) 26646 | -0.005457 |
|
||
| 7 2 1 1 | 2 3 3 3 | 34 33 | (-) 28350 | 0.009586 |
|
||
| 7 2 1 1 | 15 4 2 3 | 31 34 | (-) 28461 | -0.010751 |
|
||
| 5 2 3 1 | 10 2 1 2 | 66 17 | (-) 26558 | 0.005437 |
|
||
| 5 2 3 1 | 7 3 1 2 | 63 18 | (-) 26669 | -0.008397 |
|
||
| 3 2 5 1 | 12 2 1 3 | 96 32 | (-) 28298 | 0.005156 |
|
||
| 7 1 1 2 | 16 12 3 1 | 48 57 | (+) 31100 | -0.005231 |
|
||
| 8 1 2 2 | 2 11 1 1 | 50 56 | (+) 30988 | 0.005466 |
|
||
| 3 1 5 2 | 15 11 1 1 | 99 56 | (+) 31037 | 0.006332 |
|
||
| 3 1 5 2 | 15 11 1 1 | 99 56 | (-) 31037 | 0.006165 |
|
||
| 3 1 5 2 | 1 11 2 1 | 100 56 | (+) 31038 | -0.010231 |
|
||
| 3 1 5 2 | 1 11 2 1 | 100 56 | (-) 31038 | 0.004854 |
|
||
| 3 1 5 2 | 13 12 1 1 | 97 57 | (-) 31149 | -0.005343 |
|
||
| 3 1 5 2 | 14 12 1 1 | 98 57 | (+) 31150 | 0.005224 |
|
||
| 3 1 5 2 | 11 13 1 1 | 95 58 | (+) 31261 | 0.005896 |
|
||
| 3 1 5 2 | 12 13 1 1 | 96 58 | (+) 31262 | -0.006564 |
|
||
| 8 1 1 1 | 7 3 1 3 | 7 57 | (+) 41475 | -0.004675 |
|
||
| 8 1 1 1 | 1 4 1 3 | 1 58 | (-) 41541 | -0.016443 |
|
||
| 8 1 1 1 | 2 4 1 3 | 2 58 | (-) 41542 | 0.004636 |
|
||
| 8 1 1 1 | 3 4 1 3 | 3 58 | (-) 41543 | -0.008493 |
|
||
| 8 1 1 1 | 1 6 2 3 | 9 60 | (-) 41693 | 0.013903 |
|
||
| 8 1 1 1 | 2 6 2 3 | 10 60 | (-) 41694 | -0.005893 |
|
||
| 8 1 1 1 | 3 6 2 3 | 11 60 | (-) 41695 | 0.006481 |
|
||
| 8 1 1 1 | 8 6 3 3 | 24 60 | (-) 41708 | 0.011534 |
|
||
| 7 1 2 1 | 7 3 1 3 | 31 57 | (+) 41499 | 0.011382 |
|
||
| 7 1 2 1 | 7 3 1 3 | 31 57 | (-) 41499 | -0.017287 |
|
||
| 7 1 2 1 | 8 3 1 3 | 32 57 | (+) 41500 | 0.006858 |
|
||
| 7 1 2 1 | 8 3 1 3 | 32 57 | (-) 41500 | -0.009828 |
|
||
| 7 1 2 1 | 11 3 1 3 | 35 57 | (+) 41503 | 0.007933 |
|
||
| 7 1 2 1 | 11 3 1 3 | 35 57 | (-) 41503 | -0.009424 |
|
||
| 7 1 2 1 | 6 5 1 3 | 30 59 | (+) 41642 | 0.004921 |
|
||
| 7 1 2 1 | 1 6 1 3 | 25 60 | (-) 41709 | -0.004487 |
|
||
| 7 1 2 1 | 2 6 1 3 | 26 60 | (-) 41710 | 0.005860 |
|
||
| 6 1 3 1 | 4 4 1 3 | 44 58 | (-) 41584 | 0.015097 |
|
||
| 6 1 3 1 | 5 4 1 3 | 45 58 | (-) 41585 | -0.006281 |
|
||
| 6 1 3 1 | 6 4 1 3 | 46 58 | (-) 41586 | 0.009423 |
|
||
| 6 1 3 1 | 14 5 1 3 | 54 59 | (+) 41666 | -0.010643 |
|
||
| 6 1 3 1 | 14 5 1 3 | 54 59 | (-) 41666 | 0.009679 |
|
||
| 6 1 3 1 | 15 5 1 3 | 55 59 | (+) 41667 | -0.006245 |
|
||
| 6 1 3 1 | 15 5 1 3 | 55 59 | (-) 41667 | 0.007647 |
|
||
| 4 1 5 1 | 2 3 1 3 | 58 57 | (-) 41526 | -0.015908 |
|
||
| 4 1 5 1 | 3 3 1 3 | 59 57 | (-) 41527 | 0.005050 |
|
||
| 4 1 5 1 | 4 3 1 3 | 60 57 | (-) 41528 | -0.007933 |
|
||
| 4 1 5 1 | 2 5 1 3 | 58 59 | (+) 41670 | -0.006554 |
|
||
| 4 1 5 1 | 2 5 1 3 | 58 59 | (-) 41670 | 0.006163 |
|
||
| 4 1 5 1 | 3 6 2 3 | 67 60 | (-) 41751 | -0.009437 |
|
||
| 4 1 5 1 | 5 6 2 3 | 69 60 | (-) 41753 | -0.007026 |
|
||
| 8 2 1 2 | 7 13 2 1 | 15 94 | (+) 44147 | -0.004675 |
|
||
| 8 2 1 2 | 1 14 2 1 | 9 95 | (-) 44213 | -0.015906 |
|
||
| 8 2 1 2 | 2 14 2 1 | 10 95 | (-) 44214 | 0.005050 |
|
||
| 8 2 1 2 | 3 14 2 1 | 11 95 | (-) 44215 | -0.007932 |
|
||
| 7 2 2 2 | 15 13 1 1 | 39 94 | (+) 44171 | 0.011381 |
|
||
| 7 2 2 2 | 15 13 1 1 | 39 94 | (-) 44171 | -0.017287 |
|
||
| 7 2 2 2 | 16 13 1 1 | 40 94 | (+) 44172 | 0.006857 |
|
||
| 7 2 2 2 | 16 13 1 1 | 40 94 | (-) 44172 | -0.009827 |
|
||
| 7 2 2 2 | 14 15 1 1 | 38 96 | (+) 44314 | 0.004921 |
|
||
| 6 2 3 2 | 3 13 1 1 | 43 94 | (+) 44175 | 0.007933 |
|
||
| 6 2 3 2 | 3 13 1 1 | 43 94 | (-) 44175 | -0.009424 |
|
||
| 6 2 3 2 | 12 14 1 1 | 52 95 | (-) 44256 | 0.015096 |
|
||
| 6 2 3 2 | 13 14 1 1 | 53 95 | (-) 44257 | -0.006282 |
|
||
| 6 2 3 2 | 14 14 1 1 | 54 95 | (-) 44258 | 0.009423 |
|
||
| 4 2 5 2 | 2 13 2 1 | 66 94 | (+) 44198 | 0.006704 |
|
||
| 4 2 5 2 | 2 13 2 1 | 66 94 | (-) 44198 | -0.016442 |
|
||
| 4 2 5 2 | 3 13 2 1 | 67 94 | (-) 44199 | 0.004636 |
|
||
| 4 2 5 2 | 4 13 2 1 | 68 94 | (+) 44200 | 0.006115 |
|
||
| 4 2 5 2 | 4 13 2 1 | 68 94 | (-) 44200 | -0.008492 |
|
||
| 4 2 5 2 | 6 15 1 1 | 62 96 | (+) 44338 | -0.010644 |
|
||
| 4 2 5 2 | 6 15 1 1 | 62 96 | (-) 44338 | 0.009681 |
|
||
| 4 2 5 2 | 7 15 1 1 | 63 96 | (+) 44339 | -0.006246 |
|
||
| 4 2 5 2 | 7 15 1 1 | 63 96 | (-) 44339 | 0.007649 |
|
||
| 4 2 5 2 | 2 15 2 1 | 66 96 | (+) 44342 | -0.006553 |
|
||
| 4 2 5 2 | 2 15 2 1 | 66 96 | (-) 44342 | 0.006162 |
|
||
| 8 3 1 3 | 1 1 3 1 | 17 97 | (+) 44365 | -0.015933 |
|
||
| 8 3 1 3 | 1 1 3 1 | 17 97 | (-) 44365 | 0.011536 |
|
||
| 8 3 1 3 | 2 1 3 1 | 18 97 | (-) 44366 | -0.004486 |
|
||
| 8 3 1 3 | 3 1 3 1 | 19 97 | (+) 44367 | -0.008074 |
|
||
| 8 3 1 3 | 3 1 3 1 | 19 97 | (-) 44367 | 0.005859 |
|
||
| 8 3 1 3 | 3 2 1 1 | 3 98 | (-) 44423 | -0.009438 |
|
||
| 8 3 1 3 | 5 2 1 1 | 5 98 | (-) 44425 | -0.007025 |
|
||
| 7 3 2 3 | 8 1 1 1 | 32 97 | (-) 44380 | 0.013906 |
|
||
| 7 3 2 3 | 9 1 1 1 | 33 97 | (-) 44381 | -0.005892 |
|
||
| 7 3 2 3 | 10 1 1 1 | 34 97 | (-) 44382 | 0.006480 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9830
|
||
|
||
|
||
Printed all single excitations greater than 0.198821
|
||
|
||
|
||
Printed all double excitations greater than 0.004337
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 167
|
||
Number of t2 amplitudes : 59442
|
||
Total number of amplitudes in ccsd : 59609
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -109.1418286569027742
|
||
Iter. 1: Coupled cluster CCSD energy : -109.1429500889636017
|
||
Iter. 2: Coupled cluster CCSD energy : -109.1484356183077153
|
||
Iter. 3: Coupled cluster CCSD energy : -109.1486160447776541
|
||
Iter. 4: Coupled cluster CCSD energy : -109.1486752827953666
|
||
Iter. 5: Coupled cluster CCSD energy : -109.1486872062299369
|
||
Iter. 6: Coupled cluster CCSD energy : -109.1486908192544973
|
||
Iter. 7: Coupled cluster CCSD energy : -109.1486910543301860
|
||
Iter. 8: Coupled cluster CCSD energy : -109.1486910390528919
|
||
Iter. 9: Coupled cluster CCSD energy : -109.1486910394986012
|
||
|
||
CCSD energy converged to within 0.10D-07 is -109.148691039499
|
||
Final 2-norm of the CC vector function: 6.37274581D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -108.7076717503
|
||
|
||
Total RSTAR energy: -109.1418286569
|
||
|
||
Total CCSD energy: -109.1486910395
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 59609
|
||
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 0.6290115166 17.1162740499
|
||
2 0.6694664550 18.2171089230
|
||
3 0.7259848743 19.7550533452
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.519679522927731
|
||
@@ 1 2 -108.479224584485507
|
||
@@ 1 3 -108.422706165197809
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.1163 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.9100 %
|
||
|
||
Double Excitation Contribution : 5.0900 %
|
||
|
||
||T1||/||T2|| : 4.3181
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 55 | | 0.950749 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | -0.058518 |
|
||
| 1 6 5 2 | 1 1 2 1 | 144 85 | 39550 | 0.066445 |
|
||
| 1 6 5 2 | 1 2 2 1 | 144 86 | 39551 | 0.058209 |
|
||
| 1 7 5 3 | 1 1 2 1 | 144 101 | 39566 | 0.066445 |
|
||
| 1 7 5 3 | 1 2 2 1 | 144 102 | 39567 | 0.058209 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9607
|
||
|
||
Printed all single excitations greater than 0.194843
|
||
|
||
Printed all double excitations greater than 0.045122
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.2171 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.0625 %
|
||
|
||
Double Excitation Contribution : 4.9375 %
|
||
|
||
||T1||/||T2|| : 4.3878
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 3 | 56 | | -0.378135 |
|
||
| 5 5 | 1 2 | 140 | | 0.854513 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 1 1 2 3 | 140 55 | 9785 | -0.067212 |
|
||
| 5 5 5 5 | 1 1 2 2 | 140 140 | 9870 | 0.045278 |
|
||
| 6 5 2 1 | 1 1 1 3 | 85 57 | 32796 | 0.054671 |
|
||
| 6 5 2 1 | 2 1 1 3 | 86 57 | 32881 | 0.049670 |
|
||
| 7 5 3 1 | 1 1 1 3 | 101 57 | 34276 | 0.054671 |
|
||
| 7 5 3 1 | 2 1 1 3 | 102 57 | 34377 | 0.049670 |
|
||
| 1 5 5 1 | 1 1 2 3 | 144 57 | 39522 | -0.045439 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9448
|
||
|
||
Printed all single excitations greater than 0.195000
|
||
|
||
Printed all double excitations greater than 0.044441
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.7551 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.4203 %
|
||
|
||
Double Excitation Contribution : 5.5797 %
|
||
|
||
||T1||/||T2|| : 4.1137
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 3 | 56 | | 0.849097 |
|
||
| 5 5 | 1 2 | 140 | | 0.419542 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | -0.066566 |
|
||
| 1 6 5 2 | 2 1 2 1 | 145 85 | 39694 | 0.064490 |
|
||
| 1 6 5 2 | 2 2 2 1 | 145 86 | 39695 | 0.054221 |
|
||
| 1 7 5 3 | 2 1 2 1 | 145 101 | 39710 | 0.064490 |
|
||
| 1 7 5 3 | 2 2 2 1 | 145 102 | 39711 | 0.054221 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9569
|
||
|
||
Printed all single excitations greater than 0.194340
|
||
|
||
Printed all double excitations greater than 0.047243
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 119051
|
||
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 0.5717590549 15.5583553175
|
||
2 0.6467033349 17.5976929145
|
||
3 0.7194962651 19.5784893084
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.576931984630846
|
||
@@ 1 2 -108.501987704646893
|
||
@@ 1 3 -108.429194774357242
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.5584 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8822 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3011 % / 0.8168 %
|
||
|
||
||T1||/||T2|| : 9.4053
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 55 | | 0.901913 |
|
||
| 5 5 | 1 2 | 140 | | -0.366756 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 6 5 2 | 1 1 2 1 | 144 85 | (-) 39550 | -0.027067 |
|
||
| 1 6 5 2 | 1 2 2 1 | 144 86 | (-) 39551 | -0.024333 |
|
||
| 1 7 5 3 | 1 1 2 1 | 144 101 | (-) 39566 | -0.027067 |
|
||
| 1 7 5 3 | 1 2 2 1 | 144 102 | (-) 39567 | -0.024333 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9750
|
||
|
||
|
||
Printed all single excitations greater than 0.198879
|
||
|
||
|
||
Printed all double excitations greater than 0.021145
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.5977 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4954 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2897 % / 1.2148 %
|
||
|
||
||T1||/||T2|| : 8.0910
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 55 | | 0.318131 |
|
||
| 1 1 | 2 3 | 56 | | -0.543107 |
|
||
| 5 5 | 1 2 | 140 | | 0.755303 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 1 1 2 3 | 140 55 | (-) 9785 | 0.030808 |
|
||
| 6 5 2 1 | 1 1 1 3 | 85 57 | (-) 32796 | 0.025340 |
|
||
| 7 5 3 1 | 1 1 1 3 | 101 57 | (-) 34276 | 0.025340 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9843
|
||
|
||
|
||
Printed all single excitations greater than 0.198490
|
||
|
||
|
||
Printed all double excitations greater than 0.024532
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.5785 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1411 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4215 % / 1.4374 %
|
||
|
||
||T1||/||T2|| : 7.2660
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 55 | | 0.203646 |
|
||
| 1 1 | 2 3 | 56 | | 0.813482 |
|
||
| 5 5 | 1 2 | 140 | | 0.492103 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 1 2 2 3 | 140 56 | (-) 9786 | 0.028602 |
|
||
| 6 5 2 1 | 1 1 1 3 | 85 57 | (-) 32796 | 0.027905 |
|
||
| 7 5 3 1 | 1 1 1 3 | 101 57 | (-) 34276 | 0.027905 |
|
||
| 1 6 5 2 | 2 1 2 1 | 145 85 | (-) 39694 | -0.030588 |
|
||
| 1 7 5 3 | 2 1 2 1 | 145 101 | (-) 39710 | -0.030588 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9745
|
||
|
||
|
||
Printed all single excitations greater than 0.198132
|
||
|
||
|
||
Printed all double excitations greater than 0.027268
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 54244
|
||
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 0.5801235484 15.7859647646
|
||
2 0.6387921581 17.3824188444
|
||
3 0.7417882100 20.1850839839
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -108.568567491102897
|
||
@@ 2 2 -108.509898881396623
|
||
@@ 2 3 -108.406902829527482
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.7860 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.6653 %
|
||
|
||
Double Excitation Contribution : 6.3347 %
|
||
|
||
||T1||/||T2|| : 3.8453
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 2 | 97 | | 0.931746 |
|
||
| 6 5 | 2 2 | 98 | | 0.226753 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.115243 |
|
||
| 5 5 2 1 | 6 21 1 2 | 54 49 | 32070 | 0.073231 |
|
||
| 5 5 2 1 | 21 21 1 2 | 69 49 | 32085 | 0.073697 |
|
||
| 5 5 2 1 | 22 21 1 2 | 70 49 | 32086 | 0.059592 |
|
||
| 2 5 5 1 | 10 22 2 2 | 109 50 | 32239 | 0.053861 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9747
|
||
|
||
Printed all single excitations greater than 0.193562
|
||
|
||
Printed all double excitations greater than 0.050338
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.3824 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.0402 %
|
||
|
||
Double Excitation Contribution : 4.9598 %
|
||
|
||
||T1||/||T2|| : 4.3774
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 3 | 31 | | 0.965983 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 10 19 2 2 | 25 46 | 5065 | -0.078011 |
|
||
| 6 1 1 5 | 11 6 3 2 | 43 149 | 43459 | 0.063774 |
|
||
| 6 1 1 5 | 12 6 3 2 | 44 149 | 43460 | 0.056589 |
|
||
| 5 1 2 5 | 11 6 1 2 | 59 149 | 43475 | 0.064928 |
|
||
| 5 1 2 5 | 12 6 1 2 | 60 149 | 43476 | 0.056580 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9767
|
||
|
||
Printed all single excitations greater than 0.194977
|
||
|
||
Printed all double excitations greater than 0.044541
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.1851 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.1156 %
|
||
|
||
Double Excitation Contribution : 3.8844 %
|
||
|
||
||T1||/||T2|| : 4.9743
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 46 | | 0.964107 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 9 15 3 3 | 39 69 | 7655 | 0.040799 |
|
||
| 1 1 2 1 | 21 14 1 3 | 66 68 | 7570 | -0.049547 |
|
||
| 6 1 5 1 | 13 14 1 3 | 93 68 | 7597 | -0.059892 |
|
||
| 6 1 5 1 | 12 14 2 3 | 108 68 | 7612 | -0.044584 |
|
||
| 1 5 2 5 | 26 5 1 2 | 71 144 | 16087 | 0.041909 |
|
||
| 2 5 5 1 | 13 21 2 2 | 112 49 | 32128 | 0.039988 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9709
|
||
|
||
Printed all single excitations greater than 0.196077
|
||
|
||
Printed all double excitations greater than 0.039418
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 108376
|
||
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 0.4901162893 13.3367426555
|
||
2 0.6269157325 17.0592448643
|
||
3 0.7312725623 19.8989386562
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -108.658574750206000
|
||
@@ 2 2 -108.521775306999430
|
||
@@ 2 3 -108.417418477150960
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.3367 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7960 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2026 % / 1.0015 %
|
||
|
||
||T1||/||T2|| : 9.0583
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 2 | 97 | | 0.923063 |
|
||
| 6 5 | 2 2 | 98 | | 0.352465 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 6 21 1 2 | 54 49 | (-) 32070 | -0.023813 |
|
||
| 5 5 2 1 | 21 21 1 2 | 69 49 | (-) 32085 | -0.035959 |
|
||
| 5 5 2 1 | 22 21 1 2 | 70 49 | (-) 32086 | -0.029239 |
|
||
| 2 5 5 1 | 13 21 2 2 | 112 49 | (-) 32128 | 0.024897 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9898
|
||
|
||
|
||
Printed all single excitations greater than 0.198792
|
||
|
||
|
||
Printed all double excitations greater than 0.021946
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.0592 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5510 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3064 % / 1.1425 %
|
||
|
||
||T1||/||T2|| : 8.2471
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 3 | 31 | | 0.970642 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 10 19 2 2 | 25 46 | (-) 5065 | 0.027006 |
|
||
| 6 1 1 5 | 11 6 3 2 | 43 149 | (-) 43459 | -0.032689 |
|
||
| 6 1 1 5 | 12 6 3 2 | 44 149 | (-) 43460 | -0.027880 |
|
||
| 5 1 2 5 | 11 6 1 2 | 59 149 | (-) 43475 | -0.032256 |
|
||
| 5 1 2 5 | 12 6 1 2 | 60 149 | (-) 43476 | -0.028096 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9729
|
||
|
||
|
||
Printed all single excitations greater than 0.198546
|
||
|
||
|
||
Printed all double excitations greater than 0.024075
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.8989 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7754 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2812 % / 0.9434 %
|
||
|
||
||T1||/||T2|| : 8.9809
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 46 | | 0.959537 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 5 1 | 13 14 1 3 | 93 68 | (-) 7597 | 0.022456 |
|
||
| 6 1 5 1 | 12 14 2 3 | 108 68 | (-) 7612 | 0.022408 |
|
||
| 1 5 2 5 | 26 5 1 2 | 71 144 | (-) 16087 | 0.023312 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9603
|
||
|
||
|
||
Printed all single excitations greater than 0.198772
|
||
|
||
|
||
Printed all double excitations greater than 0.022133
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 54244
|
||
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 0.5801235484 15.7859647646
|
||
2 0.6387921581 17.3824188444
|
||
3 0.7417882100 20.1850839839
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -108.568567491102911
|
||
@@ 3 2 -108.509898881396694
|
||
@@ 3 3 -108.406902829527496
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.7860 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.6653 %
|
||
|
||
Double Excitation Contribution : 6.3347 %
|
||
|
||
||T1||/||T2|| : 3.8453
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 2 | 97 | | 0.931746 |
|
||
| 7 5 | 2 2 | 98 | | 0.226753 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 11 23 1 2 | 11 51 | 32255 | 0.053861 |
|
||
| 8 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.073697 |
|
||
| 8 5 2 1 | 6 21 1 2 | 54 49 | 32070 | 0.059592 |
|
||
| 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | 0.115243 |
|
||
| 5 5 3 1 | 14 21 1 2 | 70 49 | 32086 | 0.073231 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9747
|
||
|
||
Printed all single excitations greater than 0.193562
|
||
|
||
Printed all double excitations greater than 0.050338
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.3824 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.0402 %
|
||
|
||
Double Excitation Contribution : 4.9598 %
|
||
|
||
||T1||/||T2|| : 4.3774
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 3 | 31 | | 0.965983 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 10 19 2 2 | 25 46 | 5065 | -0.078011 |
|
||
| 7 1 1 5 | 11 6 3 2 | 43 149 | 43459 | 0.064928 |
|
||
| 7 1 1 5 | 12 6 3 2 | 44 149 | 43460 | 0.056580 |
|
||
| 5 1 3 5 | 3 6 1 2 | 59 149 | 43475 | 0.063774 |
|
||
| 5 1 3 5 | 4 6 1 2 | 60 149 | 43476 | 0.056589 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9767
|
||
|
||
Printed all single excitations greater than 0.194977
|
||
|
||
Printed all double excitations greater than 0.044541
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.1851 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.1156 %
|
||
|
||
Double Excitation Contribution : 3.8844 %
|
||
|
||
||T1||/||T2|| : 4.9743
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 54 | | 0.964107 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 27 3 3 | 31 81 | 8991 | 0.040799 |
|
||
| 1 1 3 1 | 5 26 1 3 | 58 80 | 8906 | -0.049547 |
|
||
| 7 1 5 1 | 5 26 1 3 | 85 80 | 8933 | -0.044584 |
|
||
| 7 1 5 1 | 4 26 2 3 | 100 80 | 8948 | -0.059892 |
|
||
| 1 5 3 5 | 18 5 1 2 | 71 144 | 16087 | 0.041909 |
|
||
| 3 5 5 1 | 13 21 2 2 | 112 49 | 32128 | 0.039988 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9709
|
||
|
||
Printed all single excitations greater than 0.196077
|
||
|
||
Printed all double excitations greater than 0.039418
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 108376
|
||
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 0.4901162893 13.3367426555
|
||
2 0.6269157325 17.0592448643
|
||
3 0.7312725623 19.8989386562
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -108.658574750206000
|
||
@@ 3 2 -108.521775306999501
|
||
@@ 3 3 -108.417418477150989
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.3367 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7960 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2026 % / 1.0015 %
|
||
|
||
||T1||/||T2|| : 9.0583
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 2 | 97 | | 0.923063 |
|
||
| 7 5 | 2 2 | 98 | | 0.352465 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.035959 |
|
||
| 8 5 2 1 | 6 21 1 2 | 54 49 | (-) 32070 | -0.029239 |
|
||
| 5 5 3 1 | 14 21 1 2 | 70 49 | (-) 32086 | -0.023813 |
|
||
| 3 5 5 1 | 13 21 2 2 | 112 49 | (-) 32128 | 0.024897 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9898
|
||
|
||
|
||
Printed all single excitations greater than 0.198792
|
||
|
||
|
||
Printed all double excitations greater than 0.021946
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.0592 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5510 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3064 % / 1.1425 %
|
||
|
||
||T1||/||T2|| : 8.2471
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 3 | 31 | | 0.970642 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 10 19 2 2 | 25 46 | (-) 5065 | 0.027006 |
|
||
| 7 1 1 5 | 11 6 3 2 | 43 149 | (-) 43459 | -0.032256 |
|
||
| 7 1 1 5 | 12 6 3 2 | 44 149 | (-) 43460 | -0.028096 |
|
||
| 5 1 3 5 | 3 6 1 2 | 59 149 | (-) 43475 | -0.032689 |
|
||
| 5 1 3 5 | 4 6 1 2 | 60 149 | (-) 43476 | -0.027880 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9729
|
||
|
||
|
||
Printed all single excitations greater than 0.198546
|
||
|
||
|
||
Printed all double excitations greater than 0.024075
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.8989 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7754 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2812 % / 0.9434 %
|
||
|
||
||T1||/||T2|| : 8.9809
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 54 | | 0.959537 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 5 1 | 5 26 1 3 | 85 80 | (-) 8933 | 0.022408 |
|
||
| 7 1 5 1 | 4 26 2 3 | 100 80 | (-) 8948 | 0.022456 |
|
||
| 1 5 3 5 | 18 5 1 2 | 71 144 | (-) 16087 | 0.023312 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9603
|
||
|
||
|
||
Printed all single excitations greater than 0.198772
|
||
|
||
|
||
Printed all double excitations greater than 0.022133
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 49540
|
||
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 0.7715078562 20.9937966958
|
||
2 0.7756414619 21.1062778281
|
||
3 0.9847813216 26.7972629061
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -108.377183183306670
|
||
@@ 4 2 -108.373049577630127
|
||
@@ 4 3 -108.163909717852505
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.9938 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2343 %
|
||
|
||
Double Excitation Contribution : 3.7657 %
|
||
|
||
||T1||/||T2|| : 5.0553
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 40 | | 0.689768 |
|
||
| 3 2 | 1 1 | 25 | | 0.689768 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 2 1 | 6 5 1 3 | 30 59 | 16634 | -0.040631 |
|
||
| 3 2 2 2 | 6 14 1 1 | 30 95 | 19154 | -0.040631 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9772
|
||
|
||
Printed all single excitations greater than 0.196198
|
||
|
||
Printed all double excitations greater than 0.038811
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.1063 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2702 %
|
||
|
||
Double Excitation Contribution : 3.7298 %
|
||
|
||
||T1||/||T2|| : 5.0805
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 40 | | -0.690119 |
|
||
| 3 2 | 1 1 | 25 | | 0.690119 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 5 1 3 2 | 35 16 | 1715 | 0.007952 |
|
||
| 3 2 1 1 | 2 1 3 3 | 32 31 | 3392 | -0.009320 |
|
||
| 3 2 1 1 | 1 2 3 3 | 31 32 | 3503 | 0.009320 |
|
||
| 3 2 1 1 | 1 5 2 3 | 16 35 | 3824 | -0.007952 |
|
||
| 4 2 2 1 | 3 1 1 2 | 48 16 | 1728 | -0.013138 |
|
||
| 4 2 2 1 | 7 1 1 2 | 52 16 | 1732 | -0.012619 |
|
||
| 4 2 2 1 | 1 1 1 3 | 46 31 | 3406 | -0.011929 |
|
||
| 4 2 2 1 | 3 1 1 3 | 48 31 | 3408 | -0.011754 |
|
||
| 1 2 3 1 | 20 1 1 2 | 73 16 | 1753 | 0.013140 |
|
||
| 1 2 3 1 | 21 1 1 2 | 74 16 | 1754 | 0.012616 |
|
||
| 1 2 3 1 | 20 1 1 3 | 73 31 | 3433 | 0.011754 |
|
||
| 7 2 5 1 | 1 1 2 2 | 97 16 | 1777 | 0.018771 |
|
||
| 7 2 5 1 | 2 1 2 2 | 98 16 | 1778 | 0.017024 |
|
||
| 7 2 5 1 | 1 1 2 3 | 97 31 | 3457 | 0.029015 |
|
||
| 7 2 5 1 | 2 1 2 3 | 98 31 | 3458 | 0.021578 |
|
||
| 3 1 1 2 | 1 1 2 1 | 16 46 | 5056 | -0.013140 |
|
||
| 3 1 1 2 | 1 1 3 1 | 31 46 | 5071 | -0.011754 |
|
||
| 3 1 1 2 | 1 2 2 1 | 16 47 | 5168 | -0.012616 |
|
||
| 3 1 1 2 | 1 9 3 1 | 31 54 | 5967 | 0.011929 |
|
||
| 3 1 1 2 | 1 11 2 1 | 16 56 | 6176 | -0.013138 |
|
||
| 3 1 1 2 | 1 11 3 1 | 31 56 | 6191 | -0.011754 |
|
||
| 3 1 1 2 | 1 15 2 1 | 16 60 | 6624 | -0.012619 |
|
||
| 4 1 2 2 | 1 1 1 1 | 46 46 | 5086 | -0.012547 |
|
||
| 4 1 2 2 | 3 9 1 1 | 48 54 | 5984 | -0.012547 |
|
||
| 4 1 2 2 | 1 11 1 1 | 46 56 | 6206 | -0.012547 |
|
||
| 1 1 3 2 | 20 9 1 1 | 73 54 | 6009 | 0.012547 |
|
||
| 7 1 5 2 | 1 9 2 1 | 97 54 | 6033 | 0.022229 |
|
||
| 7 1 5 2 | 2 9 2 1 | 98 54 | 6034 | 0.011288 |
|
||
| 3 6 1 5 | 1 1 2 2 | 16 97 | 10768 | -0.018771 |
|
||
| 3 6 1 5 | 1 1 3 2 | 31 97 | 10783 | -0.029015 |
|
||
| 3 6 1 5 | 1 2 2 2 | 16 98 | 10880 | -0.017024 |
|
||
| 3 6 1 5 | 1 2 3 2 | 31 98 | 10895 | -0.021578 |
|
||
| 4 6 2 5 | 1 1 1 2 | 46 97 | 10798 | -0.022229 |
|
||
| 4 6 2 5 | 1 2 1 2 | 46 98 | 10910 | -0.011288 |
|
||
| 4 1 1 1 | 8 13 3 2 | 24 40 | 15298 | -0.009561 |
|
||
| 4 1 1 1 | 3 5 1 3 | 3 59 | 16607 | -0.036491 |
|
||
| 4 1 1 1 | 4 5 1 3 | 4 59 | 16608 | -0.017892 |
|
||
| 4 1 1 1 | 5 5 1 3 | 5 59 | 16609 | -0.009562 |
|
||
| 4 1 1 1 | 7 5 1 3 | 7 59 | 16611 | -0.022011 |
|
||
| 4 1 1 1 | 8 5 1 3 | 8 59 | 16612 | -0.007936 |
|
||
| 4 1 1 1 | 2 6 3 3 | 18 60 | 16692 | 0.031210 |
|
||
| 4 1 1 1 | 3 6 3 3 | 19 60 | 16693 | -0.013295 |
|
||
| 4 1 1 1 | 4 6 3 3 | 20 60 | 16694 | 0.022684 |
|
||
| 4 1 1 1 | 5 6 3 3 | 21 60 | 16695 | -0.007847 |
|
||
| 4 1 1 1 | 7 6 3 3 | 23 60 | 16697 | 0.012113 |
|
||
| 3 1 2 1 | 15 13 1 2 | 39 40 | 15313 | 0.009561 |
|
||
| 3 1 2 1 | 6 5 1 3 | 30 59 | 16634 | -0.035395 |
|
||
| 3 1 2 1 | 7 5 1 3 | 31 59 | 16635 | 0.014405 |
|
||
| 3 1 2 1 | 8 5 1 3 | 32 59 | 16636 | -0.018155 |
|
||
| 3 1 2 1 | 10 5 1 3 | 34 59 | 16638 | -0.008771 |
|
||
| 2 1 3 1 | 10 4 1 3 | 49 58 | 16583 | 0.008979 |
|
||
| 2 1 3 1 | 6 5 1 3 | 45 59 | 16649 | -0.035395 |
|
||
| 2 1 3 1 | 7 5 1 3 | 46 59 | 16650 | 0.010607 |
|
||
| 2 1 3 1 | 8 5 1 3 | 47 59 | 16651 | -0.019759 |
|
||
| 4 2 1 2 | 7 14 2 1 | 15 95 | 19139 | 0.035395 |
|
||
| 4 2 1 2 | 8 14 2 1 | 16 95 | 19140 | -0.010607 |
|
||
| 4 2 1 2 | 1 14 3 1 | 17 95 | 19141 | 0.019759 |
|
||
| 4 2 1 2 | 3 15 1 1 | 3 96 | 19197 | -0.031210 |
|
||
| 4 2 1 2 | 4 15 1 1 | 4 96 | 19198 | 0.013295 |
|
||
| 4 2 1 2 | 5 15 1 1 | 5 96 | 19199 | -0.022684 |
|
||
| 4 2 1 2 | 6 15 1 1 | 6 96 | 19200 | -0.007847 |
|
||
| 4 2 1 2 | 8 15 1 1 | 8 96 | 19202 | -0.012113 |
|
||
| 3 2 2 2 | 10 13 1 1 | 34 94 | 19088 | -0.008979 |
|
||
| 3 2 2 2 | 6 14 1 1 | 30 95 | 19154 | 0.035395 |
|
||
| 3 2 2 2 | 7 14 1 1 | 31 95 | 19155 | -0.014405 |
|
||
| 3 2 2 2 | 8 14 1 1 | 32 95 | 19156 | 0.018155 |
|
||
| 3 2 2 2 | 10 14 1 1 | 34 95 | 19158 | 0.008771 |
|
||
| 8 2 5 2 | 4 13 1 1 | 58 94 | 19112 | 0.036491 |
|
||
| 8 2 5 2 | 5 13 1 1 | 59 94 | 19113 | 0.017892 |
|
||
| 8 2 5 2 | 6 13 1 1 | 60 94 | 19114 | -0.009562 |
|
||
| 8 2 5 2 | 8 13 1 1 | 62 94 | 19116 | 0.022011 |
|
||
| 8 2 5 2 | 1 13 2 1 | 63 94 | 19117 | 0.007936 |
|
||
| 4 5 1 5 | 6 11 1 2 | 6 150 | 22980 | 0.007846 |
|
||
| 4 5 1 5 | 5 11 3 2 | 21 150 | 22995 | -0.007846 |
|
||
| 8 6 2 1 | 1 1 1 3 | 49 33 | 27931 | 0.008251 |
|
||
| 3 6 5 1 | 1 1 2 2 | 100 17 | 26158 | -0.009350 |
|
||
| 3 6 5 1 | 1 2 2 2 | 100 18 | 26272 | -0.009359 |
|
||
| 3 6 5 1 | 1 1 2 3 | 100 33 | 27982 | -0.028495 |
|
||
| 3 6 5 1 | 1 2 2 3 | 100 34 | 28096 | -0.022017 |
|
||
| 7 5 1 2 | 1 9 3 1 | 33 57 | 30651 | -0.008251 |
|
||
| 3 5 5 2 | 1 9 2 1 | 100 57 | 30718 | -0.008473 |
|
||
| 3 5 5 2 | 1 11 2 1 | 100 59 | 30946 | -0.007825 |
|
||
| 7 2 1 5 | 1 1 2 2 | 17 100 | 35537 | 0.009350 |
|
||
| 7 2 1 5 | 2 1 2 2 | 18 100 | 35538 | 0.009359 |
|
||
| 7 2 1 5 | 1 1 3 2 | 33 100 | 35553 | 0.028495 |
|
||
| 7 2 1 5 | 2 1 3 2 | 34 100 | 35554 | 0.022017 |
|
||
| 8 2 2 5 | 1 1 1 2 | 49 100 | 35569 | 0.008473 |
|
||
| 8 2 2 5 | 3 1 1 2 | 51 100 | 35571 | 0.007825 |
|
||
| 3 2 5 5 | 2 1 2 2 | 101 100 | 35621 | -0.010470 |
|
||
| 3 2 5 5 | 5 1 2 2 | 104 100 | 35624 | 0.008661 |
|
||
| 3 2 5 5 | 1 2 2 2 | 100 101 | 35734 | 0.010470 |
|
||
| 3 2 5 5 | 1 5 2 2 | 100 104 | 36076 | -0.008661 |
|
||
| 8 5 1 1 | 7 5 2 3 | 15 61 | 41565 | 0.012376 |
|
||
| 8 5 1 1 | 8 5 2 3 | 16 61 | 41566 | 0.011989 |
|
||
| 7 5 2 1 | 7 5 1 3 | 31 61 | 41581 | 0.014047 |
|
||
| 7 5 2 1 | 8 5 1 3 | 32 61 | 41582 | 0.011989 |
|
||
| 8 6 1 2 | 7 15 2 1 | 15 99 | 44301 | -0.012376 |
|
||
| 8 6 1 2 | 8 15 2 1 | 16 99 | 44302 | -0.011989 |
|
||
| 4 6 5 2 | 7 14 2 1 | 71 98 | 44285 | -0.014047 |
|
||
| 4 6 5 2 | 8 14 2 1 | 72 98 | 44286 | -0.011989 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9909
|
||
|
||
Printed all single excitations greater than 0.196235
|
||
|
||
Printed all double excitations greater than 0.007725
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.7973 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 88.0679 %
|
||
|
||
Double Excitation Contribution : 11.9321 %
|
||
|
||
||T1||/||T2|| : 2.7167
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 3 | 17 | | 0.936543 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 5 5 | 1 1 2 2 | 97 97 | 10849 | 0.113001 |
|
||
| 7 6 1 1 | 1 1 3 3 | 33 33 | 27915 | -0.194893 |
|
||
| 7 6 1 1 | 2 1 3 3 | 34 33 | 27916 | -0.085779 |
|
||
| 7 6 1 1 | 1 2 3 3 | 33 34 | 28029 | -0.085779 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9709
|
||
|
||
Printed all single excitations greater than 0.187689
|
||
|
||
Printed all double excitations greater than 0.069086
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 99010
|
||
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 0.7631754929 20.7670615577
|
||
2 0.7765505811 21.1310162197
|
||
3 0.9791648451 26.6444308056
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -108.385515546569138
|
||
@@ 4 2 -108.372140458437315
|
||
@@ 4 3 -108.169526194372864
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.7671 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8940 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2424 % / 0.8636 %
|
||
|
||
||T1||/||T2|| : 9.4561
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 40 | | 0.697655 |
|
||
| 3 2 | 1 1 | 25 | | 0.697655 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 3392 | 0.004411 |
|
||
| 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 3503 | -0.004411 |
|
||
| 4 2 2 1 | 3 1 1 2 | 48 16 | (-) 1728 | 0.005616 |
|
||
| 4 2 2 1 | 7 1 1 2 | 52 16 | (-) 1732 | 0.005618 |
|
||
| 1 2 3 1 | 20 1 1 2 | 73 16 | (-) 1753 | -0.006646 |
|
||
| 1 2 3 1 | 21 1 1 2 | 74 16 | (-) 1754 | -0.006314 |
|
||
| 1 2 3 1 | 20 1 1 3 | 73 31 | (-) 3433 | -0.005812 |
|
||
| 7 2 5 1 | 1 1 2 2 | 97 16 | (+) 1777 | 0.004502 |
|
||
| 7 2 5 1 | 1 1 2 2 | 97 16 | (-) 1777 | -0.008970 |
|
||
| 7 2 5 1 | 2 1 2 2 | 98 16 | (-) 1778 | -0.008316 |
|
||
| 7 2 5 1 | 1 1 2 3 | 97 31 | (-) 3457 | -0.013390 |
|
||
| 7 2 5 1 | 2 1 2 3 | 98 31 | (-) 3458 | -0.010193 |
|
||
| 3 1 1 2 | 1 1 2 1 | 16 46 | (-) 5056 | 0.006646 |
|
||
| 3 1 1 2 | 1 1 3 1 | 31 46 | (-) 5071 | 0.005812 |
|
||
| 3 1 1 2 | 1 2 2 1 | 16 47 | (-) 5168 | 0.006314 |
|
||
| 3 1 1 2 | 1 11 2 1 | 16 56 | (-) 6176 | 0.005616 |
|
||
| 3 1 1 2 | 1 15 2 1 | 16 60 | (-) 6624 | 0.005618 |
|
||
| 4 1 2 2 | 3 9 1 1 | 48 54 | (-) 5984 | -0.006471 |
|
||
| 4 1 2 2 | 1 11 1 1 | 46 56 | (+) 6206 | -0.007042 |
|
||
| 4 1 2 2 | 1 11 1 1 | 46 56 | (-) 6206 | -0.006471 |
|
||
| 7 1 5 2 | 1 9 2 1 | 97 54 | (+) 6033 | -0.008067 |
|
||
| 7 1 5 2 | 1 9 2 1 | 97 54 | (-) 6033 | 0.011319 |
|
||
| 7 1 5 2 | 2 9 2 1 | 98 54 | (-) 6034 | 0.005377 |
|
||
| 7 1 5 2 | 1 10 2 1 | 97 55 | (+) 6145 | 0.004639 |
|
||
| 3 6 1 5 | 1 1 2 2 | 16 97 | (+) 10768 | 0.004502 |
|
||
| 3 6 1 5 | 1 1 2 2 | 16 97 | (-) 10768 | 0.008970 |
|
||
| 3 6 1 5 | 1 1 3 2 | 31 97 | (-) 10783 | 0.013390 |
|
||
| 3 6 1 5 | 1 2 2 2 | 16 98 | (-) 10880 | 0.008316 |
|
||
| 3 6 1 5 | 1 2 3 2 | 31 98 | (-) 10895 | 0.010193 |
|
||
| 4 6 2 5 | 1 1 1 2 | 46 97 | (+) 10798 | -0.008067 |
|
||
| 4 6 2 5 | 1 1 1 2 | 46 97 | (-) 10798 | -0.011319 |
|
||
| 4 6 2 5 | 2 1 1 2 | 47 97 | (+) 10799 | 0.004639 |
|
||
| 4 6 2 5 | 1 2 1 2 | 46 98 | (-) 10910 | -0.005377 |
|
||
| 4 1 1 1 | 3 5 1 3 | 3 59 | (+) 16607 | -0.012431 |
|
||
| 4 1 1 1 | 3 5 1 3 | 3 59 | (-) 16607 | 0.018966 |
|
||
| 4 1 1 1 | 4 5 1 3 | 4 59 | (+) 16608 | -0.008154 |
|
||
| 4 1 1 1 | 4 5 1 3 | 4 59 | (-) 16608 | 0.008980 |
|
||
| 4 1 1 1 | 5 5 1 3 | 5 59 | (-) 16609 | 0.004893 |
|
||
| 4 1 1 1 | 7 5 1 3 | 7 59 | (+) 16611 | -0.009020 |
|
||
| 4 1 1 1 | 7 5 1 3 | 7 59 | (-) 16611 | 0.011226 |
|
||
| 4 1 1 1 | 2 6 3 3 | 18 60 | (+) 16692 | 0.011587 |
|
||
| 4 1 1 1 | 2 6 3 3 | 18 60 | (-) 16692 | -0.015974 |
|
||
| 4 1 1 1 | 3 6 3 3 | 19 60 | (+) 16693 | -0.005218 |
|
||
| 4 1 1 1 | 3 6 3 3 | 19 60 | (-) 16693 | 0.006926 |
|
||
| 4 1 1 1 | 4 6 3 3 | 20 60 | (+) 16694 | 0.007549 |
|
||
| 4 1 1 1 | 4 6 3 3 | 20 60 | (-) 16694 | -0.011483 |
|
||
| 4 1 1 1 | 6 6 3 3 | 22 60 | (+) 16696 | -0.004307 |
|
||
| 4 1 1 1 | 7 6 3 3 | 23 60 | (-) 16697 | -0.006112 |
|
||
| 3 1 2 1 | 6 5 1 3 | 30 59 | (-) 16634 | 0.016475 |
|
||
| 3 1 2 1 | 7 5 1 3 | 31 59 | (-) 16635 | -0.007538 |
|
||
| 3 1 2 1 | 8 5 1 3 | 32 59 | (-) 16636 | 0.009195 |
|
||
| 3 1 2 1 | 10 5 1 3 | 34 59 | (-) 16638 | 0.004648 |
|
||
| 2 1 3 1 | 10 4 1 3 | 49 58 | (+) 16583 | 0.006266 |
|
||
| 2 1 3 1 | 10 4 1 3 | 49 58 | (-) 16583 | -0.004588 |
|
||
| 2 1 3 1 | 6 5 1 3 | 45 59 | (-) 16649 | 0.015254 |
|
||
| 2 1 3 1 | 7 5 1 3 | 46 59 | (+) 16650 | 0.004625 |
|
||
| 2 1 3 1 | 7 5 1 3 | 46 59 | (-) 16650 | -0.005229 |
|
||
| 2 1 3 1 | 8 5 1 3 | 47 59 | (+) 16651 | -0.009370 |
|
||
| 2 1 3 1 | 8 5 1 3 | 47 59 | (-) 16651 | 0.009760 |
|
||
| 4 2 1 2 | 7 14 2 1 | 15 95 | (-) 19139 | 0.015254 |
|
||
| 4 2 1 2 | 8 14 2 1 | 16 95 | (-) 19140 | -0.005229 |
|
||
| 4 2 1 2 | 1 14 3 1 | 17 95 | (-) 19141 | 0.009760 |
|
||
| 4 2 1 2 | 3 15 1 1 | 3 96 | (+) 19197 | 0.011587 |
|
||
| 4 2 1 2 | 3 15 1 1 | 3 96 | (-) 19197 | -0.015974 |
|
||
| 4 2 1 2 | 4 15 1 1 | 4 96 | (+) 19198 | -0.005218 |
|
||
| 4 2 1 2 | 4 15 1 1 | 4 96 | (-) 19198 | 0.006926 |
|
||
| 4 2 1 2 | 5 15 1 1 | 5 96 | (+) 19199 | 0.007549 |
|
||
| 4 2 1 2 | 5 15 1 1 | 5 96 | (-) 19199 | -0.011483 |
|
||
| 4 2 1 2 | 7 15 1 1 | 7 96 | (+) 19201 | -0.004307 |
|
||
| 4 2 1 2 | 8 15 1 1 | 8 96 | (-) 19202 | -0.006112 |
|
||
| 3 2 2 2 | 10 13 1 1 | 34 94 | (+) 19088 | 0.006266 |
|
||
| 3 2 2 2 | 10 13 1 1 | 34 94 | (-) 19088 | -0.004588 |
|
||
| 3 2 2 2 | 6 14 1 1 | 30 95 | (-) 19154 | 0.016475 |
|
||
| 3 2 2 2 | 7 14 1 1 | 31 95 | (-) 19155 | -0.007538 |
|
||
| 3 2 2 2 | 8 14 1 1 | 32 95 | (-) 19156 | 0.009195 |
|
||
| 3 2 2 2 | 10 14 1 1 | 34 95 | (-) 19158 | 0.004648 |
|
||
| 8 2 5 2 | 4 13 1 1 | 58 94 | (+) 19112 | -0.012431 |
|
||
| 8 2 5 2 | 4 13 1 1 | 58 94 | (-) 19112 | 0.018966 |
|
||
| 8 2 5 2 | 5 13 1 1 | 59 94 | (+) 19113 | -0.008154 |
|
||
| 8 2 5 2 | 5 13 1 1 | 59 94 | (-) 19113 | 0.008980 |
|
||
| 8 2 5 2 | 6 13 1 1 | 60 94 | (-) 19114 | -0.004893 |
|
||
| 8 2 5 2 | 8 13 1 1 | 62 94 | (+) 19116 | -0.009020 |
|
||
| 8 2 5 2 | 8 13 1 1 | 62 94 | (-) 19116 | 0.011226 |
|
||
| 2 3 3 3 | 3 1 1 1 | 42 97 | (+) 19306 | -0.004625 |
|
||
| 8 3 5 3 | 7 3 2 1 | 69 99 | (+) 19473 | 0.009370 |
|
||
| 8 6 2 1 | 1 1 1 3 | 49 33 | (-) 27931 | 0.004584 |
|
||
| 3 6 5 1 | 1 1 2 2 | 100 17 | (-) 26158 | 0.004677 |
|
||
| 3 6 5 1 | 1 2 2 2 | 100 18 | (-) 26272 | 0.004619 |
|
||
| 3 6 5 1 | 1 1 2 3 | 100 33 | (-) 27982 | 0.014003 |
|
||
| 3 6 5 1 | 1 2 2 3 | 100 34 | (-) 28096 | 0.010776 |
|
||
| 7 5 1 2 | 1 9 3 1 | 33 57 | (-) 30651 | -0.004584 |
|
||
| 7 2 1 5 | 1 1 2 2 | 17 100 | (-) 35537 | -0.004677 |
|
||
| 7 2 1 5 | 2 1 2 2 | 18 100 | (-) 35538 | -0.004619 |
|
||
| 7 2 1 5 | 1 1 3 2 | 33 100 | (-) 35553 | -0.014003 |
|
||
| 7 2 1 5 | 2 1 3 2 | 34 100 | (-) 35554 | -0.010776 |
|
||
| 3 2 5 5 | 2 1 2 2 | 101 100 | (-) 35621 | 0.005077 |
|
||
| 3 2 5 5 | 5 1 2 2 | 104 100 | (-) 35624 | -0.004258 |
|
||
| 3 2 5 5 | 1 2 2 2 | 100 101 | (-) 35734 | -0.005077 |
|
||
| 3 2 5 5 | 1 5 2 2 | 100 104 | (-) 36076 | 0.004258 |
|
||
| 8 5 1 1 | 6 3 1 3 | 6 59 | (+) 41412 | -0.005332 |
|
||
| 8 5 1 1 | 7 5 2 3 | 15 61 | (-) 41565 | -0.005228 |
|
||
| 7 5 2 1 | 7 5 1 3 | 31 61 | (-) 41581 | -0.007679 |
|
||
| 7 5 2 1 | 8 5 1 3 | 32 61 | (-) 41582 | -0.006179 |
|
||
| 8 6 1 2 | 7 15 2 1 | 15 99 | (-) 44301 | -0.005228 |
|
||
| 4 6 5 2 | 7 14 2 1 | 71 98 | (+) 44285 | 0.005332 |
|
||
| 4 6 5 2 | 7 14 2 1 | 71 98 | (-) 44285 | -0.007679 |
|
||
| 4 6 5 2 | 8 14 2 1 | 72 98 | (-) 44286 | -0.006179 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9908
|
||
|
||
|
||
Printed all single excitations greater than 0.198891
|
||
|
||
|
||
Printed all double excitations greater than 0.004207
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.1310 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8052 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2523 % / 0.9425 %
|
||
|
||
||T1||/||T2|| : 9.0937
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 40 | | -0.699228 |
|
||
| 3 2 | 1 1 | 25 | | 0.699228 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 2 2 | 16 16 | (-) 1696 | 0.005857 |
|
||
| 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 3392 | 0.004703 |
|
||
| 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 3503 | 0.004703 |
|
||
| 4 2 2 1 | 3 1 1 2 | 48 16 | (-) 1728 | 0.005802 |
|
||
| 4 2 2 1 | 7 1 1 2 | 52 16 | (-) 1732 | 0.005780 |
|
||
| 1 2 3 1 | 20 1 1 2 | 73 16 | (-) 1753 | -0.005802 |
|
||
| 1 2 3 1 | 21 1 1 2 | 74 16 | (-) 1754 | -0.005778 |
|
||
| 7 2 5 1 | 1 1 2 2 | 97 16 | (+) 1777 | 0.004952 |
|
||
| 7 2 5 1 | 1 1 2 2 | 97 16 | (-) 1777 | -0.009552 |
|
||
| 7 2 5 1 | 2 1 2 2 | 98 16 | (-) 1778 | -0.008637 |
|
||
| 7 2 5 1 | 1 1 2 3 | 97 31 | (-) 3457 | -0.014267 |
|
||
| 7 2 5 1 | 2 1 2 3 | 98 31 | (-) 3458 | -0.010938 |
|
||
| 3 1 1 2 | 1 1 2 1 | 16 46 | (-) 5056 | -0.005802 |
|
||
| 3 1 1 2 | 1 2 2 1 | 16 47 | (-) 5168 | -0.005778 |
|
||
| 3 1 1 2 | 1 11 2 1 | 16 56 | (-) 6176 | -0.005802 |
|
||
| 3 1 1 2 | 1 15 2 1 | 16 60 | (-) 6624 | -0.005780 |
|
||
| 4 1 2 2 | 1 9 1 1 | 46 54 | (-) 5982 | -0.005800 |
|
||
| 4 1 2 2 | 3 11 1 1 | 48 56 | (-) 6208 | -0.005648 |
|
||
| 4 1 2 2 | 1 12 1 1 | 46 57 | (+) 6318 | 0.005402 |
|
||
| 1 1 3 2 | 20 1 1 1 | 73 46 | (-) 5113 | 0.005648 |
|
||
| 7 1 5 2 | 1 9 2 1 | 97 54 | (+) 6033 | 0.008725 |
|
||
| 7 1 5 2 | 1 9 2 1 | 97 54 | (-) 6033 | -0.011741 |
|
||
| 7 1 5 2 | 2 9 2 1 | 98 54 | (-) 6034 | -0.005625 |
|
||
| 7 1 5 2 | 1 10 2 1 | 97 55 | (+) 6145 | -0.004654 |
|
||
| 3 6 1 5 | 1 1 2 2 | 16 97 | (+) 10768 | -0.004952 |
|
||
| 3 6 1 5 | 1 1 2 2 | 16 97 | (-) 10768 | -0.009552 |
|
||
| 3 6 1 5 | 1 1 3 2 | 31 97 | (-) 10783 | -0.014267 |
|
||
| 3 6 1 5 | 1 2 2 2 | 16 98 | (-) 10880 | -0.008637 |
|
||
| 3 6 1 5 | 1 2 3 2 | 31 98 | (-) 10895 | -0.010938 |
|
||
| 4 6 2 5 | 1 1 1 2 | 46 97 | (+) 10798 | -0.008725 |
|
||
| 4 6 2 5 | 1 1 1 2 | 46 97 | (-) 10798 | -0.011741 |
|
||
| 4 6 2 5 | 2 1 1 2 | 47 97 | (+) 10799 | 0.004654 |
|
||
| 4 6 2 5 | 1 2 1 2 | 46 98 | (-) 10910 | -0.005625 |
|
||
| 4 1 1 1 | 8 13 3 2 | 24 40 | (-) 15298 | -0.004891 |
|
||
| 4 1 1 1 | 3 5 1 3 | 3 59 | (+) 16607 | -0.012338 |
|
||
| 4 1 1 1 | 3 5 1 3 | 3 59 | (-) 16607 | 0.019184 |
|
||
| 4 1 1 1 | 4 5 1 3 | 4 59 | (+) 16608 | -0.007930 |
|
||
| 4 1 1 1 | 4 5 1 3 | 4 59 | (-) 16608 | 0.008870 |
|
||
| 4 1 1 1 | 5 5 1 3 | 5 59 | (-) 16609 | 0.004892 |
|
||
| 4 1 1 1 | 7 5 1 3 | 7 59 | (+) 16611 | -0.008991 |
|
||
| 4 1 1 1 | 7 5 1 3 | 7 59 | (-) 16611 | 0.011211 |
|
||
| 4 1 1 1 | 2 6 3 3 | 18 60 | (+) 16692 | 0.011462 |
|
||
| 4 1 1 1 | 2 6 3 3 | 18 60 | (-) 16692 | -0.016020 |
|
||
| 4 1 1 1 | 3 6 3 3 | 19 60 | (+) 16693 | -0.005174 |
|
||
| 4 1 1 1 | 3 6 3 3 | 19 60 | (-) 16693 | 0.006939 |
|
||
| 4 1 1 1 | 4 6 3 3 | 20 60 | (+) 16694 | 0.007484 |
|
||
| 4 1 1 1 | 4 6 3 3 | 20 60 | (-) 16694 | -0.011538 |
|
||
| 4 1 1 1 | 7 6 3 3 | 23 60 | (-) 16697 | -0.006167 |
|
||
| 3 1 2 1 | 15 13 1 2 | 39 40 | (-) 15313 | 0.004891 |
|
||
| 3 1 2 1 | 6 5 1 3 | 30 59 | (-) 16634 | 0.019048 |
|
||
| 3 1 2 1 | 7 5 1 3 | 31 59 | (-) 16635 | -0.007688 |
|
||
| 3 1 2 1 | 8 5 1 3 | 32 59 | (-) 16636 | 0.009415 |
|
||
| 3 1 2 1 | 10 5 1 3 | 34 59 | (-) 16638 | 0.004695 |
|
||
| 2 1 3 1 | 10 4 1 3 | 49 58 | (+) 16583 | 0.006378 |
|
||
| 2 1 3 1 | 10 4 1 3 | 49 58 | (-) 16583 | -0.004573 |
|
||
| 2 1 3 1 | 6 5 1 3 | 45 59 | (-) 16649 | 0.016589 |
|
||
| 2 1 3 1 | 7 5 1 3 | 46 59 | (+) 16650 | 0.004719 |
|
||
| 2 1 3 1 | 7 5 1 3 | 46 59 | (-) 16650 | -0.005046 |
|
||
| 2 1 3 1 | 8 5 1 3 | 47 59 | (+) 16651 | -0.010572 |
|
||
| 2 1 3 1 | 8 5 1 3 | 47 59 | (-) 16651 | 0.009830 |
|
||
| 4 2 1 2 | 7 14 2 1 | 15 95 | (-) 19139 | -0.016589 |
|
||
| 4 2 1 2 | 8 14 2 1 | 16 95 | (-) 19140 | 0.005046 |
|
||
| 4 2 1 2 | 1 14 3 1 | 17 95 | (-) 19141 | -0.009830 |
|
||
| 4 2 1 2 | 3 15 1 1 | 3 96 | (+) 19197 | -0.011462 |
|
||
| 4 2 1 2 | 3 15 1 1 | 3 96 | (-) 19197 | 0.016020 |
|
||
| 4 2 1 2 | 4 15 1 1 | 4 96 | (+) 19198 | 0.005174 |
|
||
| 4 2 1 2 | 4 15 1 1 | 4 96 | (-) 19198 | -0.006939 |
|
||
| 4 2 1 2 | 5 15 1 1 | 5 96 | (+) 19199 | -0.007484 |
|
||
| 4 2 1 2 | 5 15 1 1 | 5 96 | (-) 19199 | 0.011538 |
|
||
| 4 2 1 2 | 8 15 1 1 | 8 96 | (-) 19202 | 0.006167 |
|
||
| 3 2 2 2 | 10 13 1 1 | 34 94 | (+) 19088 | -0.006378 |
|
||
| 3 2 2 2 | 10 13 1 1 | 34 94 | (-) 19088 | 0.004573 |
|
||
| 3 2 2 2 | 6 14 1 1 | 30 95 | (-) 19154 | -0.019048 |
|
||
| 3 2 2 2 | 7 14 1 1 | 31 95 | (-) 19155 | 0.007688 |
|
||
| 3 2 2 2 | 8 14 1 1 | 32 95 | (-) 19156 | -0.009415 |
|
||
| 3 2 2 2 | 10 14 1 1 | 34 95 | (-) 19158 | -0.004695 |
|
||
| 8 2 5 2 | 4 13 1 1 | 58 94 | (+) 19112 | 0.012338 |
|
||
| 8 2 5 2 | 4 13 1 1 | 58 94 | (-) 19112 | -0.019184 |
|
||
| 8 2 5 2 | 5 13 1 1 | 59 94 | (+) 19113 | 0.007930 |
|
||
| 8 2 5 2 | 5 13 1 1 | 59 94 | (-) 19113 | -0.008870 |
|
||
| 8 2 5 2 | 6 13 1 1 | 60 94 | (-) 19114 | 0.004892 |
|
||
| 8 2 5 2 | 8 13 1 1 | 62 94 | (+) 19116 | 0.008991 |
|
||
| 8 2 5 2 | 8 13 1 1 | 62 94 | (-) 19116 | -0.011211 |
|
||
| 2 3 3 3 | 3 1 1 1 | 42 97 | (+) 19306 | 0.004719 |
|
||
| 8 3 5 3 | 7 3 2 1 | 69 99 | (+) 19473 | -0.010572 |
|
||
| 8 6 2 1 | 1 1 1 3 | 49 33 | (-) 27931 | 0.004553 |
|
||
| 3 6 5 1 | 1 1 2 2 | 100 17 | (-) 26158 | -0.004549 |
|
||
| 3 6 5 1 | 1 2 2 2 | 100 18 | (-) 26272 | -0.004536 |
|
||
| 3 6 5 1 | 1 1 2 3 | 100 33 | (-) 27982 | -0.013966 |
|
||
| 3 6 5 1 | 1 2 2 3 | 100 34 | (-) 28096 | -0.011086 |
|
||
| 7 5 1 2 | 1 9 3 1 | 33 57 | (-) 30651 | 0.004553 |
|
||
| 7 2 1 5 | 1 1 2 2 | 17 100 | (-) 35537 | -0.004549 |
|
||
| 7 2 1 5 | 2 1 2 2 | 18 100 | (-) 35538 | -0.004536 |
|
||
| 7 2 1 5 | 1 1 3 2 | 33 100 | (-) 35553 | -0.013966 |
|
||
| 7 2 1 5 | 2 1 3 2 | 34 100 | (-) 35554 | -0.011086 |
|
||
| 3 2 5 5 | 2 1 2 2 | 101 100 | (-) 35621 | 0.005080 |
|
||
| 3 2 5 5 | 5 1 2 2 | 104 100 | (-) 35624 | -0.004379 |
|
||
| 3 2 5 5 | 1 2 2 2 | 100 101 | (-) 35734 | 0.005080 |
|
||
| 3 2 5 5 | 1 5 2 2 | 100 104 | (-) 36076 | -0.004379 |
|
||
| 8 5 1 1 | 6 3 1 3 | 6 59 | (+) 41412 | -0.006183 |
|
||
| 8 5 1 1 | 7 5 2 3 | 15 61 | (-) 41565 | -0.004900 |
|
||
| 7 5 2 1 | 7 5 1 3 | 31 61 | (-) 41581 | -0.008425 |
|
||
| 7 5 2 1 | 8 5 1 3 | 32 61 | (-) 41582 | -0.007840 |
|
||
| 4 5 5 1 | 1 7 1 3 | 57 63 | (-) 41751 | -0.004516 |
|
||
| 8 6 1 2 | 7 15 2 1 | 15 99 | (-) 44301 | 0.004900 |
|
||
| 4 6 5 2 | 7 14 2 1 | 71 98 | (+) 44285 | -0.006183 |
|
||
| 4 6 5 2 | 7 14 2 1 | 71 98 | (-) 44285 | 0.008425 |
|
||
| 4 6 5 2 | 8 14 2 1 | 72 98 | (-) 44286 | 0.007840 |
|
||
| 7 7 2 3 | 1 1 1 1 | 25 101 | (-) 44455 | 0.004516 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9933
|
||
|
||
|
||
Printed all single excitations greater than 0.198802
|
||
|
||
|
||
Printed all double excitations greater than 0.004372
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.6444 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5340 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2641 % / 1.2019 %
|
||
|
||
||T1||/||T2|| : 8.1983
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 3 | 17 | | 0.986254 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 1 1 5 | 5 10 3 2 | 21 153 | (-) 48195 | -0.033778 |
|
||
| 8 1 1 5 | 6 10 3 2 | 22 153 | (-) 48196 | -0.028769 |
|
||
| 7 1 2 5 | 13 10 1 2 | 37 153 | (-) 48211 | -0.033778 |
|
||
| 7 1 2 5 | 14 10 1 2 | 38 153 | (-) 48212 | -0.028769 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9882
|
||
|
||
|
||
Printed all single excitations greater than 0.198529
|
||
|
||
|
||
Printed all double excitations greater than 0.024216
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 59136
|
||
Converging for 3 roots.
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6140014050 16.7078281360
|
||
2 0.6195404001 16.8585518611
|
||
3 0.6500876969 17.6897860897
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -108.534689634532398
|
||
@@ 5 2 -108.529150639384639
|
||
@@ 5 3 -108.498603342629849
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.7078 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.2266 %
|
||
|
||
Double Excitation Contribution : 4.7734 %
|
||
|
||
||T1||/||T2|| : 4.4665
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 2 | 144 | | -0.458159 |
|
||
| 5 1 | 1 3 | 57 | | 0.804482 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 1 2 3 3 | 57 56 | 9407 | -0.069488 |
|
||
| 1 1 5 1 | 26 2 1 3 | 142 56 | 9492 | 0.061417 |
|
||
| 5 5 1 5 | 23 3 2 2 | 51 142 | 24021 | -0.052377 |
|
||
| 1 5 5 5 | 20 2 1 2 | 136 141 | 23936 | 0.049868 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9332
|
||
|
||
Printed all single excitations greater than 0.195168
|
||
|
||
Printed all double excitations greater than 0.043696
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.8586 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.5906 %
|
||
|
||
Double Excitation Contribution : 3.4094 %
|
||
|
||
||T1||/||T2|| : 5.3227
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 85 | | 0.654120 |
|
||
| 6 2 | 2 1 | 86 | | 0.230587 |
|
||
| 7 3 | 1 1 | 101 | | -0.654120 |
|
||
| 7 3 | 2 1 | 102 | | -0.230587 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 1 1 | 1 3 3 3 | 33 33 | 32071 | 0.052250 |
|
||
| 7 3 1 1 | 1 3 3 3 | 33 33 | 44839 | -0.052250 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9836
|
||
|
||
Printed all single excitations greater than 0.196561
|
||
|
||
Printed all double excitations greater than 0.036929
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.6898 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.9629 %
|
||
|
||
Double Excitation Contribution : 6.0371 %
|
||
|
||
||T1||/||T2|| : 3.9452
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 2 | 144 | | 0.770177 |
|
||
| 1 5 | 2 2 | 145 | | -0.222496 |
|
||
| 5 1 | 1 3 | 57 | | 0.481245 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 2 | 27 2 1 1 | 143 83 | 14083 | 0.060601 |
|
||
| 1 2 5 2 | 24 3 1 1 | 140 84 | 14250 | 0.056918 |
|
||
| 6 3 2 3 | 11 3 1 1 | 95 99 | 16755 | 0.060601 |
|
||
| 6 3 2 3 | 8 4 1 1 | 92 100 | 16922 | 0.056918 |
|
||
| 1 5 5 5 | 20 2 1 2 | 136 141 | 23936 | -0.079402 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9457
|
||
|
||
Printed all single excitations greater than 0.193869
|
||
|
||
Printed all double excitations greater than 0.049141
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 118102
|
||
Converging for 3 roots.
|
||
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5344760991 14.5438344828
|
||
2 0.5760184232 15.6742586258
|
||
3 0.5878354708 15.9958168480
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -108.614214940428269
|
||
@@ 5 2 -108.572672616293829
|
||
@@ 5 3 -108.560855568704355
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.5438 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3871 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1519 % / 0.4611 %
|
||
|
||
||T1||/||T2|| : 12.7339
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 85 | | 0.606929 |
|
||
| 6 2 | 2 1 | 86 | | 0.298620 |
|
||
| 7 3 | 1 1 | 101 | | 0.606929 |
|
||
| 7 3 | 2 1 | 102 | | 0.298620 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 1 2 3 3 | 57 56 | (-) 9407 | 0.003373 |
|
||
| 5 1 1 1 | 28 2 3 3 | 84 56 | (-) 9434 | 0.005132 |
|
||
| 6 1 2 1 | 2 2 1 3 | 86 56 | (-) 9436 | 0.003235 |
|
||
| 6 1 2 1 | 15 2 1 3 | 99 56 | (-) 9449 | 0.005132 |
|
||
| 7 1 3 1 | 1 2 1 3 | 101 56 | (-) 9451 | 0.003235 |
|
||
| 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | 0.006865 |
|
||
| 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | 0.007425 |
|
||
| 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | 0.005780 |
|
||
| 5 2 1 2 | 4 3 3 1 | 60 84 | (-) 14170 | -0.005048 |
|
||
| 5 2 1 2 | 7 3 3 1 | 63 84 | (-) 14173 | -0.003723 |
|
||
| 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | 0.006806 |
|
||
| 5 2 1 2 | 24 5 2 1 | 52 86 | (-) 14502 | 0.003668 |
|
||
| 1 2 5 2 | 3 2 1 1 | 119 83 | (+) 14059 | 0.003562 |
|
||
| 1 2 5 2 | 27 2 1 1 | 143 83 | (+) 14083 | -0.006044 |
|
||
| 1 2 5 2 | 1 2 2 1 | 144 83 | (-) 14084 | 0.005539 |
|
||
| 1 2 5 2 | 3 2 2 1 | 146 83 | (-) 14086 | 0.004473 |
|
||
| 1 2 5 2 | 4 2 2 1 | 147 83 | (+) 14087 | -0.003503 |
|
||
| 1 2 5 2 | 4 2 2 1 | 147 83 | (-) 14087 | 0.004154 |
|
||
| 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | 0.009821 |
|
||
| 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | -0.009142 |
|
||
| 1 2 5 2 | 21 4 1 1 | 137 85 | (-) 14417 | -0.003698 |
|
||
| 1 2 5 2 | 18 5 1 1 | 134 86 | (-) 14584 | 0.003798 |
|
||
| 5 3 1 3 | 15 3 3 1 | 71 99 | (+) 16731 | 0.003562 |
|
||
| 5 3 1 3 | 12 4 1 1 | 12 100 | (-) 16842 | -0.005048 |
|
||
| 5 3 1 3 | 15 4 1 1 | 15 100 | (-) 16845 | -0.003723 |
|
||
| 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | 0.006806 |
|
||
| 5 3 1 3 | 4 6 1 1 | 4 102 | (-) 17174 | 0.003668 |
|
||
| 6 3 2 3 | 11 3 1 1 | 95 99 | (+) 16755 | -0.006044 |
|
||
| 6 3 2 3 | 12 3 1 1 | 96 99 | (-) 16756 | 0.005539 |
|
||
| 6 3 2 3 | 14 3 1 1 | 98 99 | (-) 16758 | 0.004473 |
|
||
| 6 3 2 3 | 15 3 1 1 | 99 99 | (+) 16759 | -0.003503 |
|
||
| 6 3 2 3 | 15 3 1 1 | 99 99 | (-) 16759 | 0.004154 |
|
||
| 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | -0.009142 |
|
||
| 6 3 2 3 | 5 5 1 1 | 89 101 | (-) 17089 | -0.003698 |
|
||
| 6 3 2 3 | 2 6 1 1 | 86 102 | (-) 17256 | 0.003798 |
|
||
| 1 3 5 3 | 6 3 1 1 | 122 99 | (+) 16782 | -0.005205 |
|
||
| 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | 0.007425 |
|
||
| 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | 0.007166 |
|
||
| 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | 0.005780 |
|
||
| 1 3 5 3 | 10 3 1 1 | 126 99 | (+) 16786 | -0.004852 |
|
||
| 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | 0.009821 |
|
||
| 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | 0.006865 |
|
||
| 1 3 5 3 | 4 4 1 1 | 120 100 | (+) 16950 | 0.003572 |
|
||
| 1 3 5 3 | 5 4 1 1 | 121 100 | (+) 16951 | 0.003996 |
|
||
| 1 3 5 3 | 7 4 1 1 | 123 100 | (+) 16953 | -0.003203 |
|
||
| 5 5 1 5 | 8 3 1 2 | 8 142 | (-) 23978 | -0.005340 |
|
||
| 5 5 1 5 | 10 3 1 2 | 10 142 | (-) 23980 | -0.004415 |
|
||
| 5 5 1 5 | 12 3 1 2 | 12 142 | (-) 23982 | 0.003553 |
|
||
| 1 5 5 5 | 20 2 2 2 | 163 141 | (-) 23963 | -0.005340 |
|
||
| 1 5 5 5 | 22 2 2 2 | 165 141 | (-) 23965 | -0.004415 |
|
||
| 1 5 5 5 | 24 2 2 2 | 167 141 | (-) 23967 | 0.003553 |
|
||
| 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 30217 | -0.003337 |
|
||
| 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | 0.007065 |
|
||
| 6 2 1 1 | 4 2 2 2 | 20 17 | (-) 30234 | 0.005787 |
|
||
| 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | -0.007065 |
|
||
| 6 2 1 1 | 10 2 3 2 | 42 17 | (-) 30256 | -0.005785 |
|
||
| 6 2 1 1 | 14 3 1 2 | 14 18 | (-) 30342 | 0.004103 |
|
||
| 6 2 1 1 | 2 3 2 2 | 18 18 | (-) 30346 | 0.003251 |
|
||
| 6 2 1 1 | 7 3 3 2 | 39 18 | (-) 30367 | -0.004104 |
|
||
| 6 2 1 1 | 8 3 3 2 | 40 18 | (-) 30368 | -0.003250 |
|
||
| 6 2 1 1 | 9 3 1 3 | 9 33 | (-) 32047 | -0.007700 |
|
||
| 6 2 1 1 | 11 3 1 3 | 11 33 | (-) 32049 | -0.003168 |
|
||
| 6 2 1 1 | 2 3 3 3 | 34 33 | (-) 32072 | -0.004307 |
|
||
| 6 2 1 1 | 7 4 1 3 | 7 34 | (-) 32159 | -0.003740 |
|
||
| 6 2 1 1 | 15 4 2 3 | 31 34 | (-) 32183 | 0.003684 |
|
||
| 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | -0.004296 |
|
||
| 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | -0.005584 |
|
||
| 2 2 5 1 | 3 1 2 2 | 102 16 | (-) 30202 | 0.003208 |
|
||
| 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | 0.007700 |
|
||
| 2 2 5 1 | 6 2 2 3 | 105 32 | (-) 32029 | -0.003167 |
|
||
| 2 2 5 1 | 12 3 1 3 | 96 33 | (-) 32134 | 0.003740 |
|
||
| 6 1 1 2 | 1 4 1 1 | 1 49 | (+) 33863 | -0.004491 |
|
||
| 2 1 5 2 | 12 5 2 1 | 111 50 | (+) 34087 | -0.004251 |
|
||
| 2 1 5 2 | 12 5 2 1 | 111 50 | (-) 34087 | 0.005293 |
|
||
| 2 1 5 2 | 13 5 2 1 | 112 50 | (-) 34088 | 0.003915 |
|
||
| 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | -0.007575 |
|
||
| 2 1 5 2 | 11 6 2 1 | 110 51 | (-) 34200 | -0.004298 |
|
||
| 2 1 5 2 | 8 7 2 1 | 107 52 | (-) 34311 | 0.003522 |
|
||
| 2 1 5 2 | 9 7 2 1 | 108 52 | (+) 34312 | -0.003497 |
|
||
| 2 1 5 2 | 6 8 2 1 | 105 53 | (-) 34423 | 0.003963 |
|
||
| 2 1 5 2 | 2 10 2 1 | 101 55 | (-) 34647 | -0.004949 |
|
||
| 2 1 5 2 | 3 10 2 1 | 102 55 | (-) 34648 | -0.003373 |
|
||
| 6 4 1 3 | 10 4 1 1 | 10 76 | (+) 36950 | -0.005309 |
|
||
| 6 4 1 3 | 8 5 1 1 | 8 77 | (+) 37062 | 0.003210 |
|
||
| 5 4 2 3 | 11 4 1 1 | 59 76 | (-) 36999 | -0.007574 |
|
||
| 5 4 2 3 | 12 4 1 1 | 60 76 | (-) 37000 | -0.004297 |
|
||
| 5 4 2 3 | 9 5 1 1 | 57 77 | (-) 37111 | 0.004951 |
|
||
| 5 4 2 3 | 10 5 1 1 | 58 77 | (-) 37112 | 0.003374 |
|
||
| 6 6 1 5 | 13 3 1 2 | 13 99 | (-) 39575 | -0.003477 |
|
||
| 6 6 1 5 | 11 4 1 2 | 11 100 | (-) 39687 | -0.003752 |
|
||
| 6 6 1 5 | 5 7 1 2 | 5 103 | (-) 40023 | 0.003443 |
|
||
| 7 3 1 1 | 3 2 1 2 | 3 17 | (-) 42985 | -0.003337 |
|
||
| 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | -0.007065 |
|
||
| 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 42997 | -0.005785 |
|
||
| 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | -0.007065 |
|
||
| 7 3 1 1 | 12 2 2 2 | 28 17 | (-) 43010 | -0.005787 |
|
||
| 7 3 1 1 | 12 3 1 2 | 12 18 | (-) 43108 | -0.004104 |
|
||
| 7 3 1 1 | 13 3 1 2 | 13 18 | (-) 43109 | -0.003250 |
|
||
| 7 3 1 1 | 6 3 2 2 | 22 18 | (-) 43118 | -0.004103 |
|
||
| 7 3 1 1 | 10 3 2 2 | 26 18 | (-) 43122 | -0.003251 |
|
||
| 7 3 1 1 | 2 3 3 3 | 34 33 | (-) 44840 | -0.004307 |
|
||
| 7 3 1 1 | 15 4 2 3 | 31 34 | (-) 44951 | 0.003684 |
|
||
| 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | -0.004296 |
|
||
| 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | -0.005584 |
|
||
| 3 3 5 1 | 3 1 2 2 | 102 16 | (-) 42970 | 0.003208 |
|
||
| 3 3 5 1 | 12 2 1 3 | 96 32 | (-) 44788 | -0.007700 |
|
||
| 3 3 5 1 | 14 2 1 3 | 98 32 | (-) 44790 | -0.003168 |
|
||
| 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | -0.007700 |
|
||
| 3 3 5 1 | 14 2 2 3 | 113 32 | (-) 44805 | 0.003167 |
|
||
| 3 3 5 1 | 10 3 1 3 | 94 33 | (-) 44900 | -0.003740 |
|
||
| 3 3 5 1 | 5 3 2 3 | 104 33 | (-) 44910 | -0.003740 |
|
||
| 7 4 1 2 | 1 4 1 1 | 1 49 | (-) 46631 | -0.007574 |
|
||
| 7 4 1 2 | 2 4 1 1 | 2 49 | (-) 46632 | -0.004297 |
|
||
| 3 4 5 2 | 14 4 2 1 | 113 49 | (-) 46743 | 0.004951 |
|
||
| 3 4 5 2 | 15 4 2 1 | 114 49 | (-) 46744 | 0.003374 |
|
||
| 7 1 1 3 | 10 6 3 1 | 42 59 | (+) 47812 | -0.005310 |
|
||
| 7 1 1 3 | 2 10 3 1 | 34 63 | (+) 48260 | -0.003208 |
|
||
| 3 1 5 3 | 15 3 1 1 | 99 56 | (+) 47527 | -0.004491 |
|
||
| 3 1 5 3 | 11 5 1 1 | 95 58 | (+) 47751 | -0.004251 |
|
||
| 3 1 5 3 | 11 5 1 1 | 95 58 | (-) 47751 | 0.005293 |
|
||
| 3 1 5 3 | 12 5 1 1 | 96 58 | (-) 47752 | 0.003915 |
|
||
| 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | 0.007575 |
|
||
| 3 1 5 3 | 10 6 1 1 | 94 59 | (-) 47864 | 0.004298 |
|
||
| 3 1 5 3 | 7 7 1 1 | 91 60 | (-) 47975 | 0.003522 |
|
||
| 3 1 5 3 | 8 7 1 1 | 92 60 | (+) 47976 | -0.003497 |
|
||
| 3 1 5 3 | 5 8 1 1 | 89 61 | (-) 48087 | 0.003963 |
|
||
| 3 1 5 3 | 1 10 1 1 | 85 63 | (-) 48311 | 0.004949 |
|
||
| 3 1 5 3 | 2 10 1 1 | 86 63 | (-) 48312 | 0.003373 |
|
||
| 7 7 1 5 | 13 3 1 2 | 13 99 | (-) 52343 | -0.003477 |
|
||
| 7 7 1 5 | 11 4 1 2 | 11 100 | (-) 52455 | -0.003752 |
|
||
| 7 7 1 5 | 5 7 1 2 | 5 103 | (-) 52791 | 0.003443 |
|
||
| 7 4 2 1 | 9 8 1 3 | 33 24 | (+) 55615 | -0.003132 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 40 | (+) 56735 | -0.003132 |
|
||
| 8 2 1 3 | 1 1 3 1 | 17 40 | (+) 56751 | 0.005205 |
|
||
| 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | -0.007166 |
|
||
| 8 2 1 3 | 5 1 3 1 | 21 40 | (+) 56755 | 0.004852 |
|
||
| 8 2 1 3 | 8 2 2 1 | 16 41 | (+) 56822 | -0.003572 |
|
||
| 8 2 1 3 | 1 2 3 1 | 17 41 | (+) 56823 | -0.003996 |
|
||
| 8 2 1 3 | 3 2 3 1 | 19 41 | (+) 56825 | 0.003203 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9584
|
||
|
||
|
||
Printed all single excitations greater than 0.199386
|
||
|
||
|
||
Printed all double excitations greater than 0.003132
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.6743 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3527 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1255 % / 0.5218 %
|
||
|
||
||T1||/||T2|| : 12.3888
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 85 | | 0.643814 |
|
||
| 6 2 | 2 1 | 86 | | 0.276132 |
|
||
| 7 3 | 1 1 | 101 | | -0.643814 |
|
||
| 7 3 | 2 1 | 102 | | -0.276132 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | 0.007332 |
|
||
| 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | 0.006538 |
|
||
| 5 2 1 2 | 16 3 1 1 | 16 84 | (-) 14126 | -0.009434 |
|
||
| 5 2 1 2 | 19 3 1 1 | 19 84 | (-) 14129 | 0.006255 |
|
||
| 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | -0.005873 |
|
||
| 5 2 1 2 | 4 3 3 1 | 60 84 | (-) 14170 | -0.006119 |
|
||
| 5 2 1 2 | 7 3 3 1 | 63 84 | (-) 14173 | -0.004285 |
|
||
| 5 2 1 2 | 12 4 1 1 | 12 85 | (-) 14292 | -0.003965 |
|
||
| 5 2 1 2 | 13 4 1 1 | 13 85 | (-) 14293 | -0.004376 |
|
||
| 5 2 1 2 | 14 4 1 1 | 14 85 | (-) 14294 | -0.005277 |
|
||
| 5 2 1 2 | 16 4 1 1 | 16 85 | (-) 14296 | 0.003986 |
|
||
| 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | 0.003532 |
|
||
| 5 2 1 2 | 9 5 1 1 | 9 86 | (-) 14459 | -0.003691 |
|
||
| 5 2 1 2 | 11 5 1 1 | 11 86 | (-) 14461 | -0.003586 |
|
||
| 5 2 1 2 | 8 6 1 1 | 8 87 | (-) 14628 | 0.003761 |
|
||
| 1 2 5 2 | 3 2 1 1 | 119 83 | (+) 14059 | 0.003883 |
|
||
| 1 2 5 2 | 27 2 1 1 | 143 83 | (+) 14083 | -0.004662 |
|
||
| 1 2 5 2 | 27 2 1 1 | 143 83 | (-) 14083 | 0.004785 |
|
||
| 1 2 5 2 | 1 2 2 1 | 144 83 | (+) 14084 | -0.003729 |
|
||
| 1 2 5 2 | 1 2 2 1 | 144 83 | (-) 14084 | 0.006330 |
|
||
| 1 2 5 2 | 3 2 2 1 | 146 83 | (-) 14086 | 0.004825 |
|
||
| 1 2 5 2 | 4 2 2 1 | 147 83 | (+) 14087 | -0.004224 |
|
||
| 1 2 5 2 | 4 2 2 1 | 147 83 | (-) 14087 | 0.004880 |
|
||
| 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | 0.010674 |
|
||
| 1 2 5 2 | 24 3 1 1 | 140 84 | (+) 14250 | 0.003401 |
|
||
| 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | -0.005339 |
|
||
| 5 3 1 3 | 15 3 3 1 | 71 99 | (+) 16731 | -0.003883 |
|
||
| 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | 0.005873 |
|
||
| 5 3 1 3 | 12 4 1 1 | 12 100 | (-) 16842 | 0.006119 |
|
||
| 5 3 1 3 | 15 4 1 1 | 15 100 | (-) 16845 | 0.004285 |
|
||
| 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | -0.003532 |
|
||
| 6 3 2 3 | 11 3 1 1 | 95 99 | (+) 16755 | 0.004662 |
|
||
| 6 3 2 3 | 11 3 1 1 | 95 99 | (-) 16755 | -0.004785 |
|
||
| 6 3 2 3 | 12 3 1 1 | 96 99 | (+) 16756 | 0.003729 |
|
||
| 6 3 2 3 | 12 3 1 1 | 96 99 | (-) 16756 | -0.006330 |
|
||
| 6 3 2 3 | 14 3 1 1 | 98 99 | (-) 16758 | -0.004825 |
|
||
| 6 3 2 3 | 15 3 1 1 | 99 99 | (+) 16759 | 0.004224 |
|
||
| 6 3 2 3 | 15 3 1 1 | 99 99 | (-) 16759 | -0.004880 |
|
||
| 6 3 2 3 | 8 4 1 1 | 92 100 | (+) 16922 | -0.003401 |
|
||
| 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | 0.005339 |
|
||
| 7 3 3 3 | 16 5 1 1 | 116 101 | (-) 17116 | 0.003691 |
|
||
| 7 3 3 3 | 15 6 1 1 | 115 102 | (-) 17285 | -0.003761 |
|
||
| 1 3 5 3 | 6 3 1 1 | 122 99 | (+) 16782 | 0.006085 |
|
||
| 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | -0.006538 |
|
||
| 1 3 5 3 | 7 3 1 1 | 123 99 | (-) 16783 | 0.009434 |
|
||
| 1 3 5 3 | 8 3 1 1 | 124 99 | (+) 16784 | 0.005991 |
|
||
| 1 3 5 3 | 10 3 1 1 | 126 99 | (-) 16786 | -0.006255 |
|
||
| 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | -0.010674 |
|
||
| 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | -0.007332 |
|
||
| 1 3 5 3 | 3 4 1 1 | 119 100 | (-) 16949 | 0.003965 |
|
||
| 1 3 5 3 | 4 4 1 1 | 120 100 | (+) 16950 | 0.003395 |
|
||
| 1 3 5 3 | 4 4 1 1 | 120 100 | (-) 16950 | 0.004376 |
|
||
| 1 3 5 3 | 5 4 1 1 | 121 100 | (-) 16951 | 0.005277 |
|
||
| 1 3 5 3 | 7 4 1 1 | 123 100 | (-) 16953 | -0.003986 |
|
||
| 1 3 5 3 | 2 5 1 1 | 118 101 | (-) 17118 | 0.003586 |
|
||
| 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 30217 | -0.003461 |
|
||
| 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | 0.007406 |
|
||
| 6 2 1 1 | 4 2 2 2 | 20 17 | (-) 30234 | 0.006270 |
|
||
| 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | -0.004294 |
|
||
| 6 2 1 1 | 10 2 3 2 | 42 17 | (-) 30256 | -0.004730 |
|
||
| 6 2 1 1 | 14 3 1 2 | 14 18 | (-) 30342 | 0.004069 |
|
||
| 6 2 1 1 | 2 3 2 2 | 18 18 | (-) 30346 | 0.003241 |
|
||
| 6 2 1 1 | 2 3 3 3 | 34 33 | (-) 32072 | -0.004436 |
|
||
| 6 2 1 1 | 15 4 2 3 | 31 34 | (-) 32183 | 0.003605 |
|
||
| 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | -0.004481 |
|
||
| 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | -0.005937 |
|
||
| 8 2 3 1 | 6 2 1 3 | 82 32 | (-) 32006 | 0.003368 |
|
||
| 2 2 5 1 | 3 1 2 2 | 102 16 | (-) 30202 | 0.003451 |
|
||
| 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | 0.007654 |
|
||
| 2 2 5 1 | 6 2 2 3 | 105 32 | (-) 32029 | -0.003300 |
|
||
| 2 2 5 1 | 10 3 1 3 | 94 33 | (-) 32132 | 0.003385 |
|
||
| 2 2 5 1 | 12 3 1 3 | 96 33 | (-) 32134 | 0.004185 |
|
||
| 6 1 1 2 | 1 4 1 1 | 1 49 | (+) 33863 | -0.003981 |
|
||
| 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | 0.005220 |
|
||
| 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | 0.004542 |
|
||
| 8 1 3 2 | 7 7 1 1 | 83 52 | (-) 34287 | 0.003249 |
|
||
| 2 1 5 2 | 12 5 2 1 | 111 50 | (+) 34087 | -0.005048 |
|
||
| 2 1 5 2 | 12 5 2 1 | 111 50 | (-) 34087 | 0.006183 |
|
||
| 2 1 5 2 | 13 5 2 1 | 112 50 | (-) 34088 | 0.004472 |
|
||
| 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | -0.007511 |
|
||
| 2 1 5 2 | 11 6 2 1 | 110 51 | (-) 34200 | -0.004414 |
|
||
| 2 1 5 2 | 8 7 2 1 | 107 52 | (-) 34311 | 0.003306 |
|
||
| 2 1 5 2 | 6 8 2 1 | 105 53 | (-) 34423 | 0.004335 |
|
||
| 2 1 5 2 | 2 10 2 1 | 101 55 | (-) 34647 | -0.005052 |
|
||
| 2 1 5 2 | 3 10 2 1 | 102 55 | (-) 34648 | -0.003478 |
|
||
| 6 6 1 5 | 11 4 1 2 | 11 100 | (-) 39687 | -0.003731 |
|
||
| 6 6 1 5 | 5 7 1 2 | 5 103 | (-) 40023 | 0.003218 |
|
||
| 7 3 1 1 | 3 2 1 2 | 3 17 | (-) 42985 | 0.003461 |
|
||
| 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | 0.004294 |
|
||
| 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 42997 | 0.004730 |
|
||
| 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | 0.007406 |
|
||
| 7 3 1 1 | 12 2 2 2 | 28 17 | (-) 43010 | 0.006270 |
|
||
| 7 3 1 1 | 6 3 2 2 | 22 18 | (-) 43118 | 0.004069 |
|
||
| 7 3 1 1 | 10 3 2 2 | 26 18 | (-) 43122 | 0.003241 |
|
||
| 7 3 1 1 | 2 3 3 3 | 34 33 | (-) 44840 | 0.004436 |
|
||
| 7 3 1 1 | 15 4 2 3 | 31 34 | (-) 44951 | -0.003605 |
|
||
| 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | 0.004481 |
|
||
| 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | 0.005937 |
|
||
| 5 3 3 1 | 26 2 1 3 | 82 32 | (-) 44774 | -0.003368 |
|
||
| 3 3 5 1 | 3 1 2 2 | 102 16 | (-) 42970 | -0.003451 |
|
||
| 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | 0.007654 |
|
||
| 3 3 5 1 | 14 2 2 3 | 113 32 | (-) 44805 | -0.003300 |
|
||
| 3 3 5 1 | 3 3 2 3 | 102 33 | (-) 44908 | -0.003385 |
|
||
| 3 3 5 1 | 5 3 2 3 | 104 33 | (-) 44910 | 0.004185 |
|
||
| 7 1 1 3 | 8 7 3 1 | 40 60 | (-) 47924 | -0.003249 |
|
||
| 3 1 5 3 | 15 3 1 1 | 99 56 | (+) 47527 | 0.003981 |
|
||
| 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.005220 |
|
||
| 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | -0.004542 |
|
||
| 3 1 5 3 | 11 5 1 1 | 95 58 | (+) 47751 | 0.005048 |
|
||
| 3 1 5 3 | 11 5 1 1 | 95 58 | (-) 47751 | -0.006183 |
|
||
| 3 1 5 3 | 12 5 1 1 | 96 58 | (-) 47752 | -0.004472 |
|
||
| 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | -0.007511 |
|
||
| 3 1 5 3 | 10 6 1 1 | 94 59 | (-) 47864 | -0.004414 |
|
||
| 3 1 5 3 | 7 7 1 1 | 91 60 | (-) 47975 | -0.003306 |
|
||
| 3 1 5 3 | 5 8 1 1 | 89 61 | (-) 48087 | -0.004335 |
|
||
| 3 1 5 3 | 1 10 1 1 | 85 63 | (-) 48311 | -0.005052 |
|
||
| 3 1 5 3 | 2 10 1 1 | 86 63 | (-) 48312 | -0.003478 |
|
||
| 7 7 1 5 | 11 4 1 2 | 11 100 | (-) 52455 | 0.003731 |
|
||
| 7 7 1 5 | 5 7 1 2 | 5 103 | (-) 52791 | -0.003218 |
|
||
| 7 4 2 1 | 9 8 1 3 | 33 24 | (+) 55615 | 0.003412 |
|
||
| 7 4 2 1 | 9 8 1 3 | 33 24 | (-) 55615 | 0.004107 |
|
||
| 7 4 2 1 | 10 8 1 3 | 34 24 | (-) 55616 | 0.004013 |
|
||
| 6 4 3 1 | 1 8 1 3 | 41 24 | (-) 55623 | 0.005424 |
|
||
| 4 4 5 1 | 3 8 2 3 | 67 24 | (-) 55649 | -0.004736 |
|
||
| 8 3 1 2 | 7 1 2 1 | 15 25 | (-) 55669 | -0.004908 |
|
||
| 8 3 1 2 | 8 1 2 1 | 16 25 | (-) 55670 | 0.003605 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 40 | (+) 56735 | -0.003412 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 40 | (-) 56735 | -0.004107 |
|
||
| 8 2 1 3 | 2 1 1 1 | 2 40 | (-) 56736 | -0.004013 |
|
||
| 8 2 1 3 | 1 1 2 1 | 9 40 | (-) 56743 | -0.005424 |
|
||
| 8 2 1 3 | 1 1 3 1 | 17 40 | (+) 56751 | 0.006085 |
|
||
| 8 2 1 3 | 3 1 3 1 | 19 40 | (+) 56753 | 0.005991 |
|
||
| 8 2 1 3 | 4 1 3 1 | 20 40 | (-) 56754 | 0.004736 |
|
||
| 8 2 1 3 | 8 2 2 1 | 16 41 | (+) 56822 | 0.003395 |
|
||
| 6 2 3 3 | 15 1 1 1 | 55 40 | (-) 56789 | 0.004908 |
|
||
| 6 2 3 3 | 16 1 1 1 | 56 40 | (-) 56790 | -0.003605 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9924
|
||
|
||
|
||
Printed all single excitations greater than 0.199352
|
||
|
||
|
||
Printed all double excitations greater than 0.003218
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.9958 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9562 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2066 % / 0.8372 %
|
||
|
||
||T1||/||T2|| : 9.7368
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 2 | 144 | | -0.537201 |
|
||
| 5 1 | 1 3 | 57 | | 0.770565 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | 0.021767 |
|
||
| 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | 0.021767 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9398
|
||
|
||
|
||
Printed all single excitations greater than 0.198953
|
||
|
||
|
||
Printed all double excitations greater than 0.020433
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 54236
|
||
Converging for 3 roots.
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5051669242 13.7462912659
|
||
2 0.6775261528 18.4364244560
|
||
3 0.7764023096 21.1269815484
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -108.643524115250358
|
||
@@ 6 2 -108.471164886704940
|
||
@@ 6 3 -108.372288729884573
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.7463 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.9014 %
|
||
|
||
Double Excitation Contribution : 5.0986 %
|
||
|
||
||T1||/||T2|| : 4.3143
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 3 | 33 | | 0.924922 |
|
||
| 6 1 | 2 3 | 34 | | 0.284706 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 21 22 3 1 | 77 67 | 11297 | 0.062139 |
|
||
| 5 1 1 2 | 19 23 1 1 | 19 68 | 11409 | 0.051813 |
|
||
| 6 1 2 2 | 13 12 1 1 | 97 57 | 9617 | 0.064322 |
|
||
| 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.096656 |
|
||
| 1 1 5 2 | 13 11 2 1 | 156 56 | 9506 | 0.047180 |
|
||
| 1 6 5 5 | 17 15 1 1 | 133 95 | 16113 | -0.046019 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9803
|
||
|
||
Printed all single excitations greater than 0.194835
|
||
|
||
Printed all double excitations greater than 0.045160
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.4364 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.6841 %
|
||
|
||
Double Excitation Contribution : 5.3159 %
|
||
|
||
||T1||/||T2|| : 4.2204
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 2 | 100 | | 0.961808 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 3 12 2 1 | 31 57 | 9551 | 0.059302 |
|
||
| 5 1 1 2 | 11 22 1 1 | 11 67 | 11231 | 0.069429 |
|
||
| 6 1 2 2 | 5 11 1 1 | 89 56 | 9439 | 0.068005 |
|
||
| 1 1 5 2 | 7 22 1 1 | 123 67 | 11343 | 0.059654 |
|
||
| 5 6 1 5 | 11 15 3 1 | 67 95 | 16047 | -0.051225 |
|
||
| 5 5 2 5 | 10 7 1 2 | 58 146 | 35628 | -0.062322 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9737
|
||
|
||
Printed all single excitations greater than 0.194612
|
||
|
||
Printed all double excitations greater than 0.046112
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.1270 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8721 %
|
||
|
||
Double Excitation Contribution : 4.1279 %
|
||
|
||
||T1||/||T2|| : 4.8193
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 49 | | 0.969418 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 23 8 3 3 | 79 38 | 6369 | 0.042195 |
|
||
| 6 1 1 1 | 12 22 1 2 | 12 49 | 24524 | 0.040908 |
|
||
| 6 1 1 1 | 4 18 1 3 | 4 72 | 27138 | -0.053223 |
|
||
| 6 1 1 1 | 3 18 2 3 | 19 72 | 27153 | -0.045519 |
|
||
| 5 1 2 1 | 14 18 1 3 | 62 72 | 27196 | 0.061918 |
|
||
| 5 1 2 1 | 16 18 1 3 | 64 72 | 27198 | 0.043901 |
|
||
| 2 1 5 1 | 7 17 1 3 | 91 71 | 27111 | -0.049939 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9779
|
||
|
||
Printed all single excitations greater than 0.195829
|
||
|
||
Printed all double excitations greater than 0.040635
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 108358
|
||
Converging for 3 roots.
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4531386780 12.3305306668
|
||
2 0.6705428392 18.2463988273
|
||
3 0.7700237410 20.9534118672
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -108.695552361521649
|
||
@@ 6 2 -108.478148200278113
|
||
@@ 6 3 -108.378667298497390
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.3305 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8951 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2196 % / 0.8853 %
|
||
|
||
||T1||/||T2|| : 9.4610
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 3 | 33 | | 0.924846 |
|
||
| 6 1 | 2 3 | 34 | | 0.352280 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 21 22 3 1 | 77 67 | (-) 11297 | 0.033244 |
|
||
| 5 1 1 2 | 19 23 1 1 | 19 68 | (-) 11409 | 0.027438 |
|
||
| 6 1 2 2 | 13 12 1 1 | 97 57 | (-) 9617 | 0.022037 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9909
|
||
|
||
|
||
Printed all single excitations greater than 0.198892
|
||
|
||
|
||
Printed all double excitations greater than 0.021022
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.2464 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4719 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2330 % / 1.2952 %
|
||
|
||
||T1||/||T2|| : 8.0274
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 2 | 100 | | 0.971455 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 3 12 2 1 | 31 57 | (-) 9551 | 0.029480 |
|
||
| 5 1 1 2 | 11 22 1 1 | 11 67 | (-) 11231 | 0.034565 |
|
||
| 6 1 2 2 | 5 11 1 1 | 89 56 | (-) 9439 | 0.034907 |
|
||
| 1 1 5 2 | 7 22 1 1 | 123 67 | (-) 11343 | 0.029778 |
|
||
| 5 5 2 5 | 10 7 1 2 | 58 146 | (-) 35628 | 0.035600 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9742
|
||
|
||
|
||
Printed all single excitations greater than 0.198466
|
||
|
||
|
||
Printed all double excitations greater than 0.024724
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.9534 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6874 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3055 % / 1.0071 %
|
||
|
||
||T1||/||T2|| : 8.6709
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 49 | | 0.970522 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 1 1 | 12 22 1 2 | 12 49 | (-) 24524 | 0.024730 |
|
||
| 6 1 1 1 | 4 18 1 3 | 4 72 | (-) 27138 | 0.026872 |
|
||
| 2 1 5 1 | 7 17 1 3 | 91 71 | (-) 27111 | 0.025825 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9716
|
||
|
||
|
||
Printed all single excitations greater than 0.198683
|
||
|
||
|
||
Printed all double excitations greater than 0.022914
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 54236
|
||
Converging for 3 roots.
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5051669242 13.7462912659
|
||
2 0.6775261528 18.4364244560
|
||
3 0.7764023096 21.1269815484
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -108.643524115250358
|
||
@@ 7 2 -108.471164886705012
|
||
@@ 7 3 -108.372288729884559
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.7463 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.9014 %
|
||
|
||
Double Excitation Contribution : 5.0986 %
|
||
|
||
||T1||/||T2|| : 4.3143
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 3 | 33 | | 0.924922 |
|
||
| 7 1 | 2 3 | 34 | | 0.284706 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.096656 |
|
||
| 5 1 1 3 | 22 14 3 1 | 78 67 | 11298 | 0.047180 |
|
||
| 5 1 1 3 | 19 15 1 1 | 19 68 | 11409 | 0.064322 |
|
||
| 6 1 2 3 | 13 4 1 1 | 97 57 | 9617 | 0.051813 |
|
||
| 1 1 5 3 | 12 3 2 1 | 155 56 | 9505 | 0.062139 |
|
||
| 1 7 5 5 | 17 15 1 1 | 133 95 | 16113 | -0.046019 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9803
|
||
|
||
Printed all single excitations greater than 0.194835
|
||
|
||
Printed all double excitations greater than 0.045160
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.4364 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.6841 %
|
||
|
||
Double Excitation Contribution : 5.3159 %
|
||
|
||
||T1||/||T2|| : 4.2204
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 2 | 100 | | 0.961808 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 3 4 2 1 | 31 57 | 9551 | 0.059654 |
|
||
| 5 1 1 3 | 11 14 1 1 | 11 67 | 11231 | 0.068005 |
|
||
| 6 1 2 3 | 5 3 1 1 | 89 56 | 9439 | 0.069429 |
|
||
| 1 1 5 3 | 7 14 1 1 | 123 67 | 11343 | 0.059302 |
|
||
| 5 7 1 5 | 11 15 3 1 | 67 95 | 16047 | -0.051225 |
|
||
| 5 5 3 5 | 2 7 1 2 | 58 146 | 43608 | -0.062322 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9737
|
||
|
||
Printed all single excitations greater than 0.194612
|
||
|
||
Printed all double excitations greater than 0.046112
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.1270 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8721 %
|
||
|
||
Double Excitation Contribution : 4.1279 %
|
||
|
||
||T1||/||T2|| : 4.8193
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 57 | | 0.969418 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 23 8 3 3 | 79 38 | 6369 | 0.042195 |
|
||
| 7 1 1 1 | 12 22 1 2 | 12 49 | 32504 | 0.040908 |
|
||
| 7 2 1 2 | 14 3 2 1 | 30 84 | 36512 | 0.061918 |
|
||
| 7 2 1 2 | 16 3 2 1 | 32 84 | 36514 | 0.043901 |
|
||
| 5 2 3 2 | 3 2 1 1 | 59 83 | 36427 | -0.049939 |
|
||
| 3 2 5 2 | 2 2 1 1 | 86 83 | 36454 | -0.045519 |
|
||
| 3 2 5 2 | 2 2 2 1 | 101 83 | 36469 | -0.053223 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9779
|
||
|
||
Printed all single excitations greater than 0.195829
|
||
|
||
Printed all double excitations greater than 0.040635
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 108358
|
||
Converging for 3 roots.
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4531386780 12.3305306668
|
||
2 0.6705428392 18.2463988273
|
||
3 0.7700237410 20.9534118672
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -108.695552361521663
|
||
@@ 7 2 -108.478148200278184
|
||
@@ 7 3 -108.378667298497376
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.3305 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8951 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2196 % / 0.8853 %
|
||
|
||
||T1||/||T2|| : 9.4610
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 3 | 33 | | 0.924846 |
|
||
| 7 1 | 2 3 | 34 | | 0.352280 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 19 15 1 1 | 19 68 | (-) 11409 | 0.022037 |
|
||
| 6 1 2 3 | 13 4 1 1 | 97 57 | (-) 9617 | 0.027438 |
|
||
| 1 1 5 3 | 12 3 2 1 | 155 56 | (-) 9505 | 0.033244 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9909
|
||
|
||
|
||
Printed all single excitations greater than 0.198892
|
||
|
||
|
||
Printed all double excitations greater than 0.021022
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.2464 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4719 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2330 % / 1.2952 %
|
||
|
||
||T1||/||T2|| : 8.0274
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 2 | 100 | | 0.971455 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 3 4 2 1 | 31 57 | (-) 9551 | 0.029778 |
|
||
| 5 1 1 3 | 11 14 1 1 | 11 67 | (-) 11231 | 0.034907 |
|
||
| 6 1 2 3 | 5 3 1 1 | 89 56 | (-) 9439 | 0.034565 |
|
||
| 1 1 5 3 | 7 14 1 1 | 123 67 | (-) 11343 | 0.029480 |
|
||
| 5 5 3 5 | 2 7 1 2 | 58 146 | (-) 43608 | 0.035600 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9742
|
||
|
||
|
||
Printed all single excitations greater than 0.198466
|
||
|
||
|
||
Printed all double excitations greater than 0.024724
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.9534 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6874 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3055 % / 1.0071 %
|
||
|
||
||T1||/||T2|| : 8.6709
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 57 | | 0.970522 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 1 1 | 12 22 1 2 | 12 49 | (-) 32504 | 0.024730 |
|
||
| 5 2 3 2 | 3 2 1 1 | 59 83 | (-) 36427 | 0.025825 |
|
||
| 3 2 5 2 | 2 2 2 1 | 101 83 | (-) 36469 | 0.026872 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9716
|
||
|
||
|
||
Printed all single excitations greater than 0.198683
|
||
|
||
|
||
Printed all double excitations greater than 0.022914
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 49532
|
||
Converging for 3 roots.
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6104383668 16.6108729357
|
||
2 0.6195404001 16.8585518618
|
||
3 0.9870655964 26.8594211849
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -108.538252672691343
|
||
@@ 8 2 -108.529150639357894
|
||
@@ 8 3 -108.161625443067507
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.6109 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.5150 %
|
||
|
||
Double Excitation Contribution : 2.4850 %
|
||
|
||
||T1||/||T2|| : 6.2643
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 41 | | 0.650464 |
|
||
| 6 3 | 2 1 | 42 | | 0.248917 |
|
||
| 7 2 | 1 1 | 25 | | -0.650464 |
|
||
| 7 2 | 2 1 | 26 | | -0.248917 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 25 12 1 1 | 25 36 | 5975 | -0.006881 |
|
||
| 5 3 1 2 | 27 12 1 1 | 27 36 | 5977 | -0.007159 |
|
||
| 5 3 1 2 | 13 12 2 1 | 41 36 | 5991 | 0.009137 |
|
||
| 5 3 1 2 | 14 12 2 1 | 42 36 | 5992 | 0.006783 |
|
||
| 5 3 1 2 | 16 12 2 1 | 44 36 | 5994 | -0.006805 |
|
||
| 7 3 3 2 | 9 11 1 1 | 109 35 | 5889 | 0.008064 |
|
||
| 7 3 3 2 | 10 11 1 1 | 110 35 | 5890 | 0.008074 |
|
||
| 1 3 5 2 | 1 11 1 1 | 117 35 | 5897 | 0.011032 |
|
||
| 1 3 5 2 | 10 11 1 1 | 126 35 | 5906 | -0.007323 |
|
||
| 1 3 5 2 | 12 11 1 1 | 128 35 | 5908 | -0.009340 |
|
||
| 1 3 5 2 | 25 11 1 1 | 141 35 | 5921 | 0.012997 |
|
||
| 1 3 5 2 | 27 11 1 1 | 143 35 | 5923 | -0.009340 |
|
||
| 1 3 5 2 | 1 11 2 1 | 144 35 | 5924 | -0.007530 |
|
||
| 1 3 5 2 | 20 11 2 1 | 163 35 | 5943 | -0.009809 |
|
||
| 1 3 5 2 | 21 11 2 1 | 164 35 | 5944 | 0.007268 |
|
||
| 5 2 1 3 | 11 3 2 1 | 39 42 | 7009 | -0.008064 |
|
||
| 5 2 1 3 | 12 3 2 1 | 40 42 | 7010 | -0.008074 |
|
||
| 5 2 1 3 | 19 3 2 1 | 47 42 | 7017 | -0.011032 |
|
||
| 5 2 1 3 | 28 3 2 1 | 56 42 | 7026 | -0.012997 |
|
||
| 5 2 1 3 | 2 3 3 1 | 58 42 | 7028 | 0.009340 |
|
||
| 5 2 1 3 | 3 3 3 1 | 59 42 | 7029 | 0.007530 |
|
||
| 5 2 1 3 | 15 3 3 1 | 71 42 | 7041 | 0.007323 |
|
||
| 5 2 1 3 | 17 3 3 1 | 73 42 | 7043 | 0.009340 |
|
||
| 6 2 2 3 | 9 3 1 1 | 93 42 | 7063 | 0.009809 |
|
||
| 6 2 2 3 | 10 3 1 1 | 94 42 | 7064 | -0.007268 |
|
||
| 1 2 5 3 | 10 3 1 1 | 126 42 | 7096 | -0.009137 |
|
||
| 1 2 5 3 | 11 3 1 1 | 127 42 | 7097 | -0.006783 |
|
||
| 1 2 5 3 | 13 3 1 1 | 129 42 | 7099 | 0.006805 |
|
||
| 1 2 5 3 | 24 3 1 1 | 140 42 | 7110 | 0.006881 |
|
||
| 1 2 5 3 | 26 3 1 1 | 142 42 | 7112 | 0.007159 |
|
||
| 6 3 1 1 | 3 2 1 2 | 3 17 | 13727 | 0.006910 |
|
||
| 6 3 1 1 | 14 2 1 2 | 14 17 | 13738 | 0.014863 |
|
||
| 6 3 1 1 | 15 2 1 2 | 15 17 | 13739 | 0.012493 |
|
||
| 6 3 1 1 | 8 2 2 2 | 24 17 | 13748 | 0.014861 |
|
||
| 6 3 1 1 | 12 2 2 2 | 28 17 | 13752 | 0.012496 |
|
||
| 6 3 1 1 | 12 3 1 2 | 12 18 | 13850 | 0.007619 |
|
||
| 6 3 1 1 | 6 3 2 2 | 22 18 | 13860 | 0.007619 |
|
||
| 6 3 1 1 | 2 3 3 3 | 34 33 | 15582 | 0.009235 |
|
||
| 6 3 1 1 | 15 4 2 3 | 31 34 | 15693 | -0.009305 |
|
||
| 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | 0.008651 |
|
||
| 5 3 2 1 | 18 2 1 2 | 66 17 | 13790 | 0.012142 |
|
||
| 8 3 3 1 | 6 2 1 3 | 82 32 | 15516 | -0.006751 |
|
||
| 2 3 5 1 | 3 1 2 2 | 102 16 | 13712 | -0.007081 |
|
||
| 2 3 5 1 | 12 2 1 3 | 96 32 | 15530 | 0.015963 |
|
||
| 2 3 5 1 | 14 2 1 3 | 98 32 | 15532 | 0.006526 |
|
||
| 2 3 5 1 | 7 2 2 3 | 106 32 | 15540 | 0.015964 |
|
||
| 2 3 5 1 | 14 2 2 3 | 113 32 | 15547 | -0.006523 |
|
||
| 2 3 5 1 | 10 3 1 3 | 94 33 | 15642 | 0.008430 |
|
||
| 2 3 5 1 | 5 3 2 3 | 104 33 | 15652 | 0.008430 |
|
||
| 5 4 2 2 | 8 7 1 1 | 56 52 | 17770 | 0.006384 |
|
||
| 5 4 2 2 | 18 7 1 1 | 66 52 | 17780 | 0.006384 |
|
||
| 2 4 5 2 | 10 6 2 1 | 109 51 | 17709 | 0.015887 |
|
||
| 2 4 5 2 | 11 6 2 1 | 110 51 | 17710 | 0.009267 |
|
||
| 5 1 2 3 | 11 23 1 1 | 59 76 | 20509 | 0.015884 |
|
||
| 5 1 2 3 | 12 23 1 1 | 60 76 | 20510 | 0.009266 |
|
||
| 5 1 2 3 | 9 24 1 1 | 57 77 | 20621 | -0.010337 |
|
||
| 5 1 2 3 | 10 24 1 1 | 58 77 | 20622 | -0.006897 |
|
||
| 2 1 5 3 | 2 2 2 1 | 101 55 | 18157 | 0.010333 |
|
||
| 2 1 5 3 | 3 2 2 1 | 102 55 | 18158 | 0.006895 |
|
||
| 6 7 1 5 | 11 4 1 2 | 11 100 | 23197 | 0.008179 |
|
||
| 6 7 1 5 | 5 7 1 2 | 5 103 | 23533 | -0.006879 |
|
||
| 7 2 1 1 | 3 2 1 2 | 3 17 | 26495 | -0.006910 |
|
||
| 7 2 1 1 | 16 2 1 2 | 16 17 | 26508 | 0.014861 |
|
||
| 7 2 1 1 | 4 2 2 2 | 20 17 | 26512 | 0.012496 |
|
||
| 7 2 1 1 | 9 2 3 2 | 41 17 | 26533 | -0.014863 |
|
||
| 7 2 1 1 | 10 2 3 2 | 42 17 | 26534 | -0.012493 |
|
||
| 7 2 1 1 | 14 3 1 2 | 14 18 | 26620 | 0.007619 |
|
||
| 7 2 1 1 | 7 3 3 2 | 39 18 | 26645 | -0.007619 |
|
||
| 7 2 1 1 | 9 3 1 3 | 9 33 | 28325 | -0.015963 |
|
||
| 7 2 1 1 | 11 3 1 3 | 11 33 | 28327 | -0.006526 |
|
||
| 7 2 1 1 | 2 3 3 3 | 34 33 | 28350 | -0.009235 |
|
||
| 7 2 1 1 | 7 4 1 3 | 7 34 | 28437 | -0.008430 |
|
||
| 7 2 1 1 | 15 4 2 3 | 31 34 | 28461 | 0.009305 |
|
||
| 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | -0.008651 |
|
||
| 5 2 3 1 | 10 2 1 2 | 66 17 | 26558 | -0.012142 |
|
||
| 5 2 3 1 | 26 2 1 3 | 82 32 | 28284 | 0.006751 |
|
||
| 3 2 5 1 | 3 1 2 2 | 102 16 | 26480 | 0.007081 |
|
||
| 3 2 5 1 | 14 2 1 3 | 98 32 | 28300 | 0.015964 |
|
||
| 3 2 5 1 | 6 2 2 3 | 105 32 | 28307 | -0.006523 |
|
||
| 3 2 5 1 | 12 3 1 3 | 96 33 | 28412 | 0.008430 |
|
||
| 7 1 1 2 | 1 4 1 1 | 1 49 | 30141 | -0.015884 |
|
||
| 7 1 1 2 | 2 4 1 1 | 2 49 | 30142 | -0.009266 |
|
||
| 7 1 1 2 | 10 15 3 1 | 42 60 | 31436 | 0.006384 |
|
||
| 5 1 3 2 | 11 15 1 1 | 67 60 | 31461 | -0.006384 |
|
||
| 3 1 5 2 | 14 4 2 1 | 113 49 | 30253 | 0.010337 |
|
||
| 3 1 5 2 | 15 4 2 1 | 114 49 | 30254 | 0.006897 |
|
||
| 3 1 5 2 | 9 14 1 1 | 93 59 | 31373 | 0.015887 |
|
||
| 3 1 5 2 | 10 14 1 1 | 94 59 | 31374 | 0.009267 |
|
||
| 3 1 5 2 | 1 18 1 1 | 85 63 | 31821 | 0.010333 |
|
||
| 3 1 5 2 | 2 18 1 1 | 86 63 | 31822 | 0.006895 |
|
||
| 7 6 1 5 | 11 4 1 2 | 11 100 | 35965 | -0.008179 |
|
||
| 7 6 1 5 | 5 7 1 2 | 5 103 | 36301 | 0.006879 |
|
||
| 8 1 1 1 | 6 3 1 3 | 6 57 | 41474 | 0.008063 |
|
||
| 8 1 1 1 | 2 3 2 3 | 10 57 | 41478 | 0.008076 |
|
||
| 8 1 1 1 | 1 4 1 3 | 1 58 | 41541 | 0.013883 |
|
||
| 8 1 1 1 | 2 4 1 3 | 2 58 | 41542 | -0.009544 |
|
||
| 8 1 1 1 | 3 4 1 3 | 3 58 | 41543 | 0.007706 |
|
||
| 8 1 1 1 | 4 4 1 3 | 4 58 | 41544 | 0.009340 |
|
||
| 8 1 1 1 | 5 4 1 3 | 5 58 | 41545 | 0.007272 |
|
||
| 8 1 1 1 | 8 6 3 3 | 24 60 | 41708 | -0.007461 |
|
||
| 7 1 2 1 | 7 3 1 3 | 31 57 | 41499 | 0.010901 |
|
||
| 7 1 2 1 | 8 3 1 3 | 32 57 | 41500 | 0.013512 |
|
||
| 7 1 2 1 | 9 3 1 3 | 33 57 | 41501 | 0.011032 |
|
||
| 7 1 2 1 | 10 3 1 3 | 34 57 | 41502 | 0.009986 |
|
||
| 7 1 2 1 | 11 3 1 3 | 35 57 | 41503 | 0.010558 |
|
||
| 6 1 3 1 | 4 4 1 3 | 44 58 | 41584 | -0.012951 |
|
||
| 6 1 3 1 | 6 4 1 3 | 46 58 | 41586 | -0.012976 |
|
||
| 6 1 3 1 | 7 4 1 3 | 47 58 | 41587 | 0.009810 |
|
||
| 6 1 3 1 | 9 4 1 3 | 49 58 | 41589 | -0.008808 |
|
||
| 6 1 3 1 | 11 4 1 3 | 51 58 | 41591 | 0.007265 |
|
||
| 6 1 3 1 | 14 5 1 3 | 54 59 | 41666 | -0.010831 |
|
||
| 4 1 5 1 | 2 3 1 3 | 58 57 | 41526 | 0.020725 |
|
||
| 4 1 5 1 | 3 3 1 3 | 59 57 | 41527 | -0.015218 |
|
||
| 4 1 5 1 | 4 3 1 3 | 60 57 | 41528 | 0.007859 |
|
||
| 4 1 5 1 | 5 3 1 3 | 61 57 | 41529 | -0.009340 |
|
||
| 4 1 5 1 | 6 3 1 3 | 62 57 | 41530 | 0.010397 |
|
||
| 4 1 5 1 | 3 6 2 3 | 67 60 | 41751 | 0.007271 |
|
||
| 8 2 1 2 | 6 13 2 1 | 14 94 | 44146 | 0.008063 |
|
||
| 8 2 1 2 | 2 13 3 1 | 18 94 | 44150 | 0.008076 |
|
||
| 8 2 1 2 | 1 14 2 1 | 9 95 | 44213 | -0.020725 |
|
||
| 8 2 1 2 | 2 14 2 1 | 10 95 | 44214 | 0.015218 |
|
||
| 8 2 1 2 | 3 14 2 1 | 11 95 | 44215 | -0.007859 |
|
||
| 8 2 1 2 | 4 14 2 1 | 12 95 | 44216 | 0.009340 |
|
||
| 8 2 1 2 | 5 14 2 1 | 13 95 | 44217 | -0.010397 |
|
||
| 7 2 2 2 | 15 13 1 1 | 39 94 | 44171 | -0.010901 |
|
||
| 7 2 2 2 | 16 13 1 1 | 40 94 | 44172 | -0.013512 |
|
||
| 6 2 3 2 | 1 13 1 1 | 41 94 | 44173 | 0.011032 |
|
||
| 6 2 3 2 | 2 13 1 1 | 42 94 | 44174 | -0.009986 |
|
||
| 6 2 3 2 | 3 13 1 1 | 43 94 | 44175 | -0.010558 |
|
||
| 6 2 3 2 | 12 14 1 1 | 52 95 | 44256 | 0.012951 |
|
||
| 6 2 3 2 | 14 14 1 1 | 54 95 | 44258 | 0.012976 |
|
||
| 6 2 3 2 | 15 14 1 1 | 55 95 | 44259 | 0.009810 |
|
||
| 4 2 5 2 | 2 13 2 1 | 66 94 | 44198 | -0.013883 |
|
||
| 4 2 5 2 | 3 13 2 1 | 67 94 | 44199 | 0.009544 |
|
||
| 4 2 5 2 | 4 13 2 1 | 68 94 | 44200 | -0.007706 |
|
||
| 4 2 5 2 | 5 13 2 1 | 69 94 | 44201 | -0.009340 |
|
||
| 4 2 5 2 | 6 13 2 1 | 70 94 | 44202 | -0.007272 |
|
||
| 4 2 5 2 | 1 14 1 1 | 57 95 | 44261 | 0.008808 |
|
||
| 4 2 5 2 | 3 14 1 1 | 59 95 | 44263 | 0.007265 |
|
||
| 4 2 5 2 | 6 15 1 1 | 62 96 | 44338 | 0.010831 |
|
||
| 8 3 1 3 | 1 1 3 1 | 17 97 | 44365 | 0.007461 |
|
||
| 8 3 1 3 | 3 2 1 1 | 3 98 | 44423 | -0.007271 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9924
|
||
|
||
Printed all single excitations greater than 0.197499
|
||
|
||
Printed all double excitations greater than 0.006306
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.8586 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.5906 %
|
||
|
||
Double Excitation Contribution : 3.4094 %
|
||
|
||
||T1||/||T2|| : 5.3227
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 41 | | 0.654120 |
|
||
| 6 3 | 2 1 | 42 | | 0.230587 |
|
||
| 7 2 | 1 1 | 25 | | 0.654120 |
|
||
| 7 2 | 2 1 | 26 | | 0.230587 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 1 3 3 3 | 33 33 | 15581 | 0.052250 |
|
||
| 7 2 1 1 | 1 3 3 3 | 33 33 | 28349 | 0.052250 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9836
|
||
|
||
Printed all single excitations greater than 0.196561
|
||
|
||
Printed all double excitations greater than 0.036929
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.8594 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.4404 %
|
||
|
||
Double Excitation Contribution : 4.5596 %
|
||
|
||
||T1||/||T2|| : 4.5751
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 41 | | 0.240483 |
|
||
| 6 3 | 2 1 | 42 | | -0.640975 |
|
||
| 7 2 | 1 1 | 25 | | -0.240517 |
|
||
| 7 2 | 2 1 | 26 | | 0.641073 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 2 1 | 7 3 1 3 | 31 57 | 41499 | 0.045320 |
|
||
| 7 2 2 2 | 15 13 1 1 | 39 94 | 44171 | -0.045313 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9704
|
||
|
||
Printed all single excitations greater than 0.195387
|
||
|
||
Printed all double excitations greater than 0.042707
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 98992
|
||
Converging for 3 roots.
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5760188699 15.6742707815
|
||
2 0.6064446609 16.5021986687
|
||
3 0.9720377597 26.4504929464
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -108.572672169580059
|
||
@@ 8 2 -108.542246378640129
|
||
@@ 8 3 -108.176653279775906
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.6743 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3527 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1255 % / 0.5218 %
|
||
|
||
||T1||/||T2|| : 12.3890
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 41 | | 0.643811 |
|
||
| 6 3 | 2 1 | 42 | | 0.276138 |
|
||
| 7 2 | 1 1 | 25 | | 0.643811 |
|
||
| 7 2 | 2 1 | 26 | | 0.276138 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 26 12 1 1 | 26 36 | (-) 5976 | 0.003378 |
|
||
| 5 3 1 2 | 13 12 2 1 | 41 36 | (-) 5991 | 0.003808 |
|
||
| 5 3 1 2 | 14 12 2 1 | 42 36 | (-) 5992 | 0.003860 |
|
||
| 1 3 5 2 | 10 11 1 1 | 126 35 | (-) 5906 | 0.003637 |
|
||
| 1 3 5 2 | 25 11 1 1 | 141 35 | (-) 5921 | 0.004576 |
|
||
| 1 3 5 2 | 26 11 1 1 | 142 35 | (-) 5922 | 0.003651 |
|
||
| 5 2 1 3 | 27 3 2 1 | 55 42 | (+) 7025 | 0.006084 |
|
||
| 5 2 1 3 | 28 3 2 1 | 56 42 | (-) 7026 | 0.004576 |
|
||
| 5 2 1 3 | 1 3 3 1 | 57 42 | (+) 7027 | 0.005991 |
|
||
| 5 2 1 3 | 1 3 3 1 | 57 42 | (-) 7027 | 0.003651 |
|
||
| 5 2 1 3 | 15 3 3 1 | 71 42 | (-) 7041 | 0.003637 |
|
||
| 1 2 5 3 | 10 3 1 1 | 126 42 | (+) 7096 | 0.003394 |
|
||
| 1 2 5 3 | 10 3 1 1 | 126 42 | (-) 7096 | 0.003808 |
|
||
| 1 2 5 3 | 11 3 1 1 | 127 42 | (-) 7097 | 0.003860 |
|
||
| 1 2 5 3 | 25 3 1 1 | 141 42 | (-) 7111 | 0.003378 |
|
||
| 6 3 1 1 | 3 2 1 2 | 3 17 | (-) 13727 | -0.003461 |
|
||
| 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | -0.007406 |
|
||
| 6 3 1 1 | 15 2 1 2 | 15 17 | (-) 13739 | -0.006269 |
|
||
| 6 3 1 1 | 8 2 2 2 | 24 17 | (-) 13748 | -0.004293 |
|
||
| 6 3 1 1 | 12 2 2 2 | 28 17 | (-) 13752 | -0.004731 |
|
||
| 6 3 1 1 | 12 3 1 2 | 12 18 | (-) 13850 | -0.004070 |
|
||
| 6 3 1 1 | 13 3 1 2 | 13 18 | (-) 13851 | -0.003240 |
|
||
| 6 3 1 1 | 2 3 3 3 | 34 33 | (-) 15582 | -0.004434 |
|
||
| 6 3 1 1 | 15 4 2 3 | 31 34 | (-) 15693 | 0.003609 |
|
||
| 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | -0.004481 |
|
||
| 5 3 2 1 | 18 2 1 2 | 66 17 | (-) 13790 | -0.005937 |
|
||
| 8 3 3 1 | 6 2 1 3 | 82 32 | (-) 15516 | 0.003369 |
|
||
| 2 3 5 1 | 3 1 2 2 | 102 16 | (-) 13712 | 0.003451 |
|
||
| 2 3 5 1 | 12 2 1 3 | 96 32 | (-) 15530 | -0.007654 |
|
||
| 2 3 5 1 | 14 2 1 3 | 98 32 | (-) 15532 | -0.003301 |
|
||
| 2 3 5 1 | 10 3 1 3 | 94 33 | (-) 15642 | -0.004186 |
|
||
| 2 3 5 1 | 3 3 2 3 | 102 33 | (-) 15650 | 0.003383 |
|
||
| 6 4 1 2 | 1 4 1 1 | 1 49 | (+) 17373 | -0.003982 |
|
||
| 6 4 1 2 | 1 4 1 1 | 1 49 | (-) 17373 | 0.005218 |
|
||
| 6 4 1 2 | 2 4 1 1 | 2 49 | (-) 17374 | 0.004541 |
|
||
| 5 4 2 2 | 18 7 1 1 | 66 52 | (-) 17780 | 0.003249 |
|
||
| 2 4 5 2 | 12 5 2 1 | 111 50 | (+) 17597 | -0.005048 |
|
||
| 2 4 5 2 | 12 5 2 1 | 111 50 | (-) 17597 | 0.006183 |
|
||
| 2 4 5 2 | 13 5 2 1 | 112 50 | (-) 17598 | 0.004472 |
|
||
| 2 4 5 2 | 8 7 2 1 | 107 52 | (-) 17821 | 0.003306 |
|
||
| 2 4 5 2 | 6 8 2 1 | 105 53 | (-) 17933 | 0.004334 |
|
||
| 5 1 2 3 | 11 23 1 1 | 59 76 | (-) 20509 | -0.007510 |
|
||
| 5 1 2 3 | 12 23 1 1 | 60 76 | (-) 20510 | -0.004414 |
|
||
| 5 1 2 3 | 9 24 1 1 | 57 77 | (-) 20621 | 0.005054 |
|
||
| 5 1 2 3 | 10 24 1 1 | 58 77 | (-) 20622 | 0.003479 |
|
||
| 6 7 1 5 | 11 4 1 2 | 11 100 | (-) 23197 | -0.003730 |
|
||
| 7 2 1 1 | 3 2 1 2 | 3 17 | (-) 26495 | -0.003461 |
|
||
| 7 2 1 1 | 16 2 1 2 | 16 17 | (-) 26508 | 0.004293 |
|
||
| 7 2 1 1 | 4 2 2 2 | 20 17 | (-) 26512 | 0.004731 |
|
||
| 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | -0.007406 |
|
||
| 7 2 1 1 | 10 2 3 2 | 42 17 | (-) 26534 | -0.006269 |
|
||
| 7 2 1 1 | 7 3 3 2 | 39 18 | (-) 26645 | -0.004070 |
|
||
| 7 2 1 1 | 8 3 3 2 | 40 18 | (-) 26646 | -0.003240 |
|
||
| 7 2 1 1 | 9 3 1 3 | 9 33 | (-) 28325 | -0.007654 |
|
||
| 7 2 1 1 | 11 3 1 3 | 11 33 | (-) 28327 | -0.003301 |
|
||
| 7 2 1 1 | 2 3 3 3 | 34 33 | (-) 28350 | -0.004434 |
|
||
| 7 2 1 1 | 7 4 1 3 | 7 34 | (-) 28437 | -0.004186 |
|
||
| 7 2 1 1 | 15 4 2 3 | 31 34 | (-) 28461 | 0.003609 |
|
||
| 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.004481 |
|
||
| 5 2 3 1 | 10 2 1 2 | 66 17 | (-) 26558 | -0.005937 |
|
||
| 5 2 3 1 | 26 2 1 3 | 82 32 | (-) 28284 | 0.003369 |
|
||
| 3 2 5 1 | 3 1 2 2 | 102 16 | (-) 26480 | 0.003451 |
|
||
| 3 2 5 1 | 10 3 1 3 | 94 33 | (-) 28410 | 0.003383 |
|
||
| 7 1 1 2 | 1 4 1 1 | 1 49 | (-) 30141 | -0.007510 |
|
||
| 7 1 1 2 | 2 4 1 1 | 2 49 | (-) 30142 | -0.004414 |
|
||
| 7 1 1 2 | 10 15 3 1 | 42 60 | (-) 31436 | -0.003249 |
|
||
| 3 1 5 2 | 14 4 2 1 | 113 49 | (-) 30253 | 0.005054 |
|
||
| 3 1 5 2 | 15 4 2 1 | 114 49 | (-) 30254 | 0.003479 |
|
||
| 3 1 5 2 | 15 11 1 1 | 99 56 | (+) 31037 | -0.003982 |
|
||
| 3 1 5 2 | 15 11 1 1 | 99 56 | (-) 31037 | 0.005218 |
|
||
| 3 1 5 2 | 1 11 2 1 | 100 56 | (-) 31038 | 0.004541 |
|
||
| 3 1 5 2 | 11 13 1 1 | 95 58 | (+) 31261 | -0.005048 |
|
||
| 3 1 5 2 | 11 13 1 1 | 95 58 | (-) 31261 | 0.006183 |
|
||
| 3 1 5 2 | 12 13 1 1 | 96 58 | (-) 31262 | 0.004472 |
|
||
| 3 1 5 2 | 7 15 1 1 | 91 60 | (-) 31485 | 0.003306 |
|
||
| 3 1 5 2 | 5 16 1 1 | 89 61 | (-) 31597 | 0.004334 |
|
||
| 7 6 1 5 | 11 4 1 2 | 11 100 | (-) 35965 | -0.003730 |
|
||
| 8 1 1 1 | 6 3 1 3 | 6 57 | (+) 41474 | 0.003412 |
|
||
| 8 1 1 1 | 6 3 1 3 | 6 57 | (-) 41474 | 0.004106 |
|
||
| 8 1 1 1 | 7 3 1 3 | 7 57 | (+) 41475 | 0.003883 |
|
||
| 8 1 1 1 | 2 3 2 3 | 10 57 | (-) 41478 | 0.004013 |
|
||
| 8 1 1 1 | 1 4 1 3 | 1 58 | (-) 41541 | 0.006613 |
|
||
| 8 1 1 1 | 2 4 1 3 | 2 58 | (-) 41542 | -0.004540 |
|
||
| 8 1 1 1 | 3 4 1 3 | 3 58 | (-) 41543 | 0.003715 |
|
||
| 8 1 1 1 | 4 4 1 3 | 4 58 | (-) 41544 | 0.004735 |
|
||
| 8 1 1 1 | 5 4 1 3 | 5 58 | (-) 41545 | 0.003494 |
|
||
| 8 1 1 1 | 8 6 3 3 | 24 60 | (-) 41708 | -0.003409 |
|
||
| 7 1 2 1 | 7 3 1 3 | 31 57 | (+) 41499 | -0.004663 |
|
||
| 7 1 2 1 | 7 3 1 3 | 31 57 | (-) 41499 | 0.004785 |
|
||
| 7 1 2 1 | 8 3 1 3 | 32 57 | (+) 41500 | -0.003729 |
|
||
| 7 1 2 1 | 8 3 1 3 | 32 57 | (-) 41500 | 0.006330 |
|
||
| 7 1 2 1 | 9 3 1 3 | 33 57 | (-) 41501 | 0.005425 |
|
||
| 7 1 2 1 | 10 3 1 3 | 34 57 | (-) 41502 | 0.004825 |
|
||
| 7 1 2 1 | 11 3 1 3 | 35 57 | (+) 41503 | -0.004223 |
|
||
| 7 1 2 1 | 11 3 1 3 | 35 57 | (-) 41503 | 0.004880 |
|
||
| 6 1 3 1 | 4 4 1 3 | 44 58 | (-) 41584 | -0.005873 |
|
||
| 6 1 3 1 | 6 4 1 3 | 46 58 | (-) 41586 | -0.006120 |
|
||
| 6 1 3 1 | 7 4 1 3 | 47 58 | (-) 41587 | 0.004909 |
|
||
| 6 1 3 1 | 9 4 1 3 | 49 58 | (-) 41589 | -0.004286 |
|
||
| 6 1 3 1 | 11 4 1 3 | 51 58 | (-) 41591 | 0.003604 |
|
||
| 6 1 3 1 | 14 5 1 3 | 54 59 | (+) 41666 | 0.003400 |
|
||
| 6 1 3 1 | 14 5 1 3 | 54 59 | (-) 41666 | -0.005338 |
|
||
| 4 1 5 1 | 2 3 1 3 | 58 57 | (-) 41526 | 0.010599 |
|
||
| 4 1 5 1 | 3 3 1 3 | 59 57 | (-) 41527 | -0.006114 |
|
||
| 4 1 5 1 | 4 3 1 3 | 60 57 | (-) 41528 | 0.004521 |
|
||
| 4 1 5 1 | 6 3 1 3 | 62 57 | (-) 41530 | 0.004292 |
|
||
| 4 1 5 1 | 3 6 2 3 | 67 60 | (-) 41751 | 0.003531 |
|
||
| 8 2 1 2 | 6 13 2 1 | 14 94 | (+) 44146 | -0.003412 |
|
||
| 8 2 1 2 | 6 13 2 1 | 14 94 | (-) 44146 | -0.004106 |
|
||
| 8 2 1 2 | 7 13 2 1 | 15 94 | (+) 44147 | 0.003883 |
|
||
| 8 2 1 2 | 2 13 3 1 | 18 94 | (-) 44150 | -0.004013 |
|
||
| 8 2 1 2 | 1 14 2 1 | 9 95 | (-) 44213 | 0.010599 |
|
||
| 8 2 1 2 | 2 14 2 1 | 10 95 | (-) 44214 | -0.006114 |
|
||
| 8 2 1 2 | 3 14 2 1 | 11 95 | (-) 44215 | 0.004521 |
|
||
| 8 2 1 2 | 5 14 2 1 | 13 95 | (-) 44217 | 0.004292 |
|
||
| 7 2 2 2 | 15 13 1 1 | 39 94 | (+) 44171 | -0.004663 |
|
||
| 7 2 2 2 | 15 13 1 1 | 39 94 | (-) 44171 | 0.004785 |
|
||
| 7 2 2 2 | 16 13 1 1 | 40 94 | (+) 44172 | -0.003729 |
|
||
| 7 2 2 2 | 16 13 1 1 | 40 94 | (-) 44172 | 0.006330 |
|
||
| 6 2 3 2 | 1 13 1 1 | 41 94 | (-) 44173 | -0.005425 |
|
||
| 6 2 3 2 | 2 13 1 1 | 42 94 | (-) 44174 | 0.004825 |
|
||
| 6 2 3 2 | 3 13 1 1 | 43 94 | (+) 44175 | -0.004223 |
|
||
| 6 2 3 2 | 3 13 1 1 | 43 94 | (-) 44175 | 0.004880 |
|
||
| 6 2 3 2 | 12 14 1 1 | 52 95 | (-) 44256 | -0.005873 |
|
||
| 6 2 3 2 | 14 14 1 1 | 54 95 | (-) 44258 | -0.006120 |
|
||
| 6 2 3 2 | 15 14 1 1 | 55 95 | (-) 44259 | -0.004909 |
|
||
| 4 2 5 2 | 2 13 2 1 | 66 94 | (+) 44198 | -0.006084 |
|
||
| 4 2 5 2 | 2 13 2 1 | 66 94 | (-) 44198 | 0.006613 |
|
||
| 4 2 5 2 | 3 13 2 1 | 67 94 | (-) 44199 | -0.004540 |
|
||
| 4 2 5 2 | 4 13 2 1 | 68 94 | (+) 44200 | -0.005991 |
|
||
| 4 2 5 2 | 4 13 2 1 | 68 94 | (-) 44200 | 0.003715 |
|
||
| 4 2 5 2 | 5 13 2 1 | 69 94 | (-) 44201 | 0.004735 |
|
||
| 4 2 5 2 | 6 13 2 1 | 70 94 | (-) 44202 | 0.003494 |
|
||
| 4 2 5 2 | 1 14 1 1 | 57 95 | (-) 44261 | -0.004286 |
|
||
| 4 2 5 2 | 3 14 1 1 | 59 95 | (-) 44263 | -0.003604 |
|
||
| 4 2 5 2 | 6 15 1 1 | 62 96 | (+) 44338 | 0.003400 |
|
||
| 4 2 5 2 | 6 15 1 1 | 62 96 | (-) 44338 | -0.005338 |
|
||
| 8 3 1 3 | 1 1 3 1 | 17 97 | (-) 44365 | -0.003409 |
|
||
| 8 3 1 3 | 2 1 3 1 | 18 97 | (+) 44366 | -0.003394 |
|
||
| 8 3 1 3 | 3 2 1 1 | 3 98 | (-) 44423 | 0.003531 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9923
|
||
|
||
|
||
Printed all single excitations greater than 0.199352
|
||
|
||
|
||
Printed all double excitations greater than 0.003218
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.5022 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9818 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1549 % / 0.8633 %
|
||
|
||
||T1||/||T2|| : 9.8598
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 41 | | -0.654408 |
|
||
| 6 3 | 2 1 | 42 | | -0.253050 |
|
||
| 7 2 | 1 1 | 25 | | 0.654408 |
|
||
| 7 2 | 2 1 | 26 | | 0.253050 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 1 3 3 3 | 33 33 | (-) 15581 | 0.026547 |
|
||
| 7 2 1 1 | 1 3 3 3 | 33 33 | (-) 28349 | -0.026547 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9930
|
||
|
||
|
||
Printed all single excitations greater than 0.198979
|
||
|
||
|
||
Printed all double excitations greater than 0.020181
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.4505 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4962 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2772 % / 1.2266 %
|
||
|
||
||T1||/||T2|| : 8.0932
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 41 | | -0.275817 |
|
||
| 6 3 | 2 1 | 42 | | 0.631559 |
|
||
| 7 2 | 1 1 | 25 | | -0.275814 |
|
||
| 7 2 | 2 1 | 26 | | 0.631551 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 2 1 | 7 3 1 3 | 31 57 | (-) 41499 | -0.025017 |
|
||
| 7 2 2 2 | 15 13 1 1 | 39 94 | (-) 44171 | -0.025018 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9753
|
||
|
||
|
||
Printed all single excitations greater than 0.198491
|
||
|
||
|
||
Printed all double excitations greater than 0.024526
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 167
|
||
Number of t2 amplitudes : 59442
|
||
Total number of amplitudes in ccsd : 59609
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -109.1486910394986012
|
||
Iter. 1: Coupled cluster CC3 energy : -109.1625703661101454
|
||
Iter. 2: Coupled cluster CC3 energy : -109.1623444191295249
|
||
Iter. 3: Coupled cluster CC3 energy : -109.1626537531926147
|
||
Iter. 4: Coupled cluster CC3 energy : -109.1626557573929546
|
||
Iter. 5: Coupled cluster CC3 energy : -109.1626552821987275
|
||
Iter. 6: Coupled cluster CC3 energy : -109.1626554572567755
|
||
Iter. 7: Coupled cluster CC3 energy : -109.1626556837087065
|
||
Iter. 8: Coupled cluster CC3 energy : -109.1626556682185054
|
||
Iter. 9: Coupled cluster CC3 energy : -109.1626556675386155
|
||
|
||
CC3 energy converged to within 0.10D-07 is -109.162655667539
|
||
Final 2-norm of the CC vector function: 1.99373435D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -108.7076717503
|
||
|
||
Total RSTAR energy: -109.1486910395
|
||
|
||
Total CC3 energy: -109.1626556675
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 59609
|
||
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= 0.725985
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6250029801 17.0071962227
|
||
2 0.6670052563 18.1501362994
|
||
3 0.7223600208 19.6564160639
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.537652687482577
|
||
@@ 1 2 -108.495650411232617
|
||
@@ 1 3 -108.440295646738463
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.0072 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.3427 %
|
||
|
||
Double Excitation Contribution : 6.6573 %
|
||
|
||
||T1||/||T2|| : 3.7445
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 55 | | 0.943152 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | -0.072442 |
|
||
| 1 6 5 2 | 1 1 2 1 | 144 85 | 39550 | 0.079074 |
|
||
| 1 6 5 2 | 1 2 2 1 | 144 86 | 39551 | 0.065661 |
|
||
| 1 7 5 3 | 1 1 2 1 | 144 101 | 39566 | 0.079074 |
|
||
| 1 7 5 3 | 1 2 2 1 | 144 102 | 39567 | 0.065661 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9570
|
||
|
||
Printed all single excitations greater than 0.193228
|
||
|
||
Printed all double excitations greater than 0.051603
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.1501 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.7684 %
|
||
|
||
Double Excitation Contribution : 6.2316 %
|
||
|
||
||T1||/||T2|| : 3.8791
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 3 | 56 | | -0.380201 |
|
||
| 5 5 | 1 2 | 140 | | 0.846614 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 1 1 2 3 | 140 55 | 9785 | -0.078202 |
|
||
| 5 5 5 5 | 1 1 2 2 | 140 140 | 9870 | 0.052008 |
|
||
| 6 5 2 1 | 1 1 1 3 | 85 57 | 32796 | 0.065962 |
|
||
| 6 5 2 1 | 2 1 1 3 | 86 57 | 32881 | 0.056607 |
|
||
| 7 5 3 1 | 1 1 1 3 | 101 57 | 34276 | 0.065962 |
|
||
| 7 5 3 1 | 2 1 1 3 | 102 57 | 34377 | 0.056607 |
|
||
| 1 5 5 1 | 1 1 2 3 | 144 57 | 39522 | -0.050646 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9422
|
||
|
||
Printed all single excitations greater than 0.193668
|
||
|
||
Printed all double excitations greater than 0.049926
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.6564 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.5657 %
|
||
|
||
Double Excitation Contribution : 7.4343 %
|
||
|
||
||T1||/||T2|| : 3.5286
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 3 | 56 | | 0.839771 |
|
||
| 5 5 | 1 2 | 140 | | 0.418919 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | -0.080984 |
|
||
| 6 5 2 1 | 1 1 1 3 | 85 57 | 32796 | 0.059564 |
|
||
| 7 5 3 1 | 1 1 1 3 | 101 57 | 34276 | 0.059564 |
|
||
| 1 6 5 2 | 2 1 2 1 | 145 85 | 39694 | 0.076169 |
|
||
| 1 6 5 2 | 2 2 2 1 | 145 86 | 39695 | 0.060875 |
|
||
| 1 7 5 3 | 2 1 2 1 | 145 101 | 39710 | 0.076169 |
|
||
| 1 7 5 3 | 2 2 2 1 | 145 102 | 39711 | 0.060875 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9557
|
||
|
||
Printed all single excitations greater than 0.192422
|
||
|
||
Printed all double excitations greater than 0.054532
|
||
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= 0.722360
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.624998 17.007071
|
||
2 0.667003 18.150087
|
||
3 0.722356 19.656320
|
||
|
||
Converged root to diff. 0.000004 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -108.440299182447902
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.0071 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.3427 %
|
||
|
||
Double Excitation Contribution : 6.6573 %
|
||
|
||
||T1||/||T2|| : 3.7445
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 55 | | 0.943151 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | -0.072441 |
|
||
| 1 6 5 2 | 1 1 2 1 | 144 85 | 39550 | 0.079075 |
|
||
| 1 6 5 2 | 1 2 2 1 | 144 86 | 39551 | 0.065661 |
|
||
| 1 7 5 3 | 1 1 2 1 | 144 101 | 39566 | 0.079075 |
|
||
| 1 7 5 3 | 1 2 2 1 | 144 102 | 39567 | 0.065661 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9570
|
||
|
||
Printed all single excitations greater than 0.193228
|
||
|
||
Printed all double excitations greater than 0.051604
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.1501 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.7684 %
|
||
|
||
Double Excitation Contribution : 6.2316 %
|
||
|
||
||T1||/||T2|| : 3.8791
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 3 | 56 | | -0.380177 |
|
||
| 5 5 | 1 2 | 140 | | 0.846620 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 1 1 2 3 | 140 55 | 9785 | -0.078204 |
|
||
| 5 5 5 5 | 1 1 2 2 | 140 140 | 9870 | 0.052008 |
|
||
| 6 5 2 1 | 1 1 1 3 | 85 57 | 32796 | 0.065962 |
|
||
| 6 5 2 1 | 2 1 1 3 | 86 57 | 32881 | 0.056607 |
|
||
| 7 5 3 1 | 1 1 1 3 | 101 57 | 34276 | 0.065962 |
|
||
| 7 5 3 1 | 2 1 1 3 | 102 57 | 34377 | 0.056607 |
|
||
| 1 5 5 1 | 1 1 2 3 | 144 57 | 39522 | -0.050647 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9422
|
||
|
||
Printed all single excitations greater than 0.193668
|
||
|
||
Printed all double excitations greater than 0.049926
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.6563 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.5658 %
|
||
|
||
Double Excitation Contribution : 7.4342 %
|
||
|
||
||T1||/||T2|| : 3.5286
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 3 | 56 | | 0.839783 |
|
||
| 5 5 | 1 2 | 140 | | 0.418895 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | -0.080985 |
|
||
| 6 5 2 1 | 1 1 1 3 | 85 57 | 32796 | 0.059561 |
|
||
| 7 5 3 1 | 1 1 1 3 | 101 57 | 34276 | 0.059561 |
|
||
| 1 6 5 2 | 2 1 2 1 | 145 85 | 39694 | 0.076170 |
|
||
| 1 6 5 2 | 2 2 2 1 | 145 86 | 39695 | 0.060875 |
|
||
| 1 7 5 3 | 2 1 2 1 | 145 101 | 39710 | 0.076170 |
|
||
| 1 7 5 3 | 2 2 2 1 | 145 102 | 39711 | 0.060875 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9557
|
||
|
||
Printed all single excitations greater than 0.192422
|
||
|
||
Printed all double excitations greater than 0.054531
|
||
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= 0.667003
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.625033 17.008002
|
||
2 0.667027 18.150723
|
||
|
||
Converged root to diff. -0.000023 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -108.495628836743478
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.0080 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.3773 %
|
||
|
||
Double Excitation Contribution : 6.6227 %
|
||
|
||
||T1||/||T2|| : 3.7549
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 55 | | 0.943352 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | -0.072070 |
|
||
| 1 6 5 2 | 1 1 2 1 | 144 85 | 39550 | 0.078805 |
|
||
| 1 6 5 2 | 1 2 2 1 | 144 86 | 39551 | 0.065537 |
|
||
| 1 7 5 3 | 1 1 2 1 | 144 101 | 39566 | 0.078805 |
|
||
| 1 7 5 3 | 1 2 2 1 | 144 102 | 39567 | 0.065537 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9571
|
||
|
||
Printed all single excitations greater than 0.193264
|
||
|
||
Printed all double excitations greater than 0.051469
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.1507 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.7971 %
|
||
|
||
Double Excitation Contribution : 6.2029 %
|
||
|
||
||T1||/||T2|| : 3.8886
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 3 | 56 | | -0.380161 |
|
||
| 5 5 | 1 2 | 140 | | 0.846803 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 1 1 2 3 | 140 55 | 9785 | -0.077914 |
|
||
| 5 5 5 5 | 1 1 2 2 | 140 140 | 9870 | 0.051833 |
|
||
| 6 5 2 1 | 1 1 1 3 | 85 57 | 32796 | 0.065713 |
|
||
| 6 5 2 1 | 2 1 1 3 | 86 57 | 32881 | 0.056487 |
|
||
| 7 5 3 1 | 1 1 1 3 | 101 57 | 34276 | 0.065713 |
|
||
| 7 5 3 1 | 2 1 1 3 | 102 57 | 34377 | 0.056487 |
|
||
| 1 5 5 1 | 1 1 2 3 | 144 57 | 39522 | -0.050508 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9423
|
||
|
||
Printed all single excitations greater than 0.193698
|
||
|
||
Printed all double excitations greater than 0.049811
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.625033
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.625056 17.008627
|
||
|
||
Converged root to diff. -0.000023 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -108.537600115712038
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.0086 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.4004 %
|
||
|
||
Double Excitation Contribution : 6.5996 %
|
||
|
||
||T1||/||T2|| : 3.7620
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 55 | | 0.943478 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | -0.071822 |
|
||
| 1 6 5 2 | 1 1 2 1 | 144 85 | 39550 | 0.078626 |
|
||
| 1 6 5 2 | 1 2 2 1 | 144 86 | 39551 | 0.065454 |
|
||
| 1 7 5 3 | 1 1 2 1 | 144 101 | 39566 | 0.078626 |
|
||
| 1 7 5 3 | 1 2 2 1 | 144 102 | 39567 | 0.065454 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9572
|
||
|
||
Printed all single excitations greater than 0.193288
|
||
|
||
Printed all double excitations greater than 0.051379
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 119051
|
||
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= 0.719496
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5690680201 15.4851285372
|
||
2 0.6446728920 17.5424417546
|
||
3 0.7161565551 19.4876111755
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.593587647416129
|
||
@@ 1 2 -108.517982775515577
|
||
@@ 1 3 -108.446499112429862
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.4851 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5795 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3940 % / 1.0266 %
|
||
|
||
||T1||/||T2|| : 8.3304
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 55 | | 0.902474 |
|
||
| 5 5 | 1 2 | 140 | | -0.362230 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 6 5 2 | 1 1 2 1 | 144 85 | (-) 39550 | -0.031640 |
|
||
| 1 6 5 2 | 1 2 2 1 | 144 86 | (-) 39551 | -0.027177 |
|
||
| 1 7 5 3 | 1 1 2 1 | 144 101 | (-) 39566 | -0.031640 |
|
||
| 1 7 5 3 | 1 2 2 1 | 144 102 | (-) 39567 | -0.027177 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9742
|
||
|
||
|
||
Printed all single excitations greater than 0.198574
|
||
|
||
|
||
Printed all double excitations greater than 0.023837
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.5424 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0327 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3797 % / 1.5876 %
|
||
|
||
||T1||/||T2|| : 7.0591
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 55 | | 0.304085 |
|
||
| 1 1 | 2 3 | 56 | | -0.541846 |
|
||
| 5 5 | 1 2 | 140 | | 0.758861 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 1 1 2 3 | 140 55 | (-) 9785 | 0.037960 |
|
||
| 6 5 2 1 | 1 1 1 3 | 85 57 | (-) 32796 | 0.030821 |
|
||
| 7 5 3 1 | 1 1 1 3 | 101 57 | (-) 34276 | 0.030821 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9825
|
||
|
||
|
||
Printed all single excitations greater than 0.198023
|
||
|
||
|
||
Printed all double excitations greater than 0.028052
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.4876 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.4729 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5710 % / 1.9561 %
|
||
|
||
||T1||/||T2|| : 6.2106
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 3 | 56 | | 0.811859 |
|
||
| 5 5 | 1 2 | 140 | | 0.490164 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 1 2 2 3 | 140 56 | (-) 9786 | 0.034029 |
|
||
| 6 5 2 1 | 1 1 1 3 | 85 57 | (-) 32796 | 0.035119 |
|
||
| 7 5 3 1 | 1 1 1 3 | 101 57 | (-) 34276 | 0.035119 |
|
||
| 1 6 5 2 | 2 1 2 1 | 145 85 | (-) 39694 | -0.036342 |
|
||
| 1 7 5 3 | 2 1 2 1 | 145 101 | (-) 39710 | -0.036342 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9517
|
||
|
||
|
||
Printed all single excitations greater than 0.197457
|
||
|
||
|
||
Printed all double excitations greater than 0.031793
|
||
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= 0.716157
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.569063 15.484999
|
||
2 0.644664 17.542199
|
||
3 0.716144 19.487263
|
||
|
||
Converged root to diff. 0.000013 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -108.446511905582071
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.4850 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5794 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3940 % / 1.0266 %
|
||
|
||
||T1||/||T2|| : 8.3303
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 55 | | 0.902488 |
|
||
| 5 5 | 1 2 | 140 | | -0.362197 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 6 5 2 | 1 1 2 1 | 144 85 | (-) 39550 | -0.031641 |
|
||
| 1 6 5 2 | 1 2 2 1 | 144 86 | (-) 39551 | -0.027178 |
|
||
| 1 7 5 3 | 1 1 2 1 | 144 101 | (-) 39566 | -0.031641 |
|
||
| 1 7 5 3 | 1 2 2 1 | 144 102 | (-) 39567 | -0.027178 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9742
|
||
|
||
|
||
Printed all single excitations greater than 0.198574
|
||
|
||
|
||
Printed all double excitations greater than 0.023838
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.5422 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0327 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3797 % / 1.5876 %
|
||
|
||
||T1||/||T2|| : 7.0591
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 55 | | 0.304061 |
|
||
| 1 1 | 2 3 | 56 | | -0.541810 |
|
||
| 5 5 | 1 2 | 140 | | 0.758896 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 1 1 2 3 | 140 55 | (-) 9785 | 0.037961 |
|
||
| 6 5 2 1 | 1 1 1 3 | 85 57 | (-) 32796 | 0.030823 |
|
||
| 7 5 3 1 | 1 1 1 3 | 101 57 | (-) 34276 | 0.030823 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9825
|
||
|
||
|
||
Printed all single excitations greater than 0.198023
|
||
|
||
|
||
Printed all double excitations greater than 0.028052
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.4873 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.4730 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5710 % / 1.9560 %
|
||
|
||
||T1||/||T2|| : 6.2107
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 3 | 56 | | 0.811887 |
|
||
| 5 5 | 1 2 | 140 | | 0.490125 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 1 2 2 3 | 140 56 | (-) 9786 | 0.034029 |
|
||
| 6 5 2 1 | 1 1 1 3 | 85 57 | (-) 32796 | 0.035117 |
|
||
| 7 5 3 1 | 1 1 1 3 | 101 57 | (-) 34276 | 0.035117 |
|
||
| 1 6 5 2 | 2 1 2 1 | 145 85 | (-) 39694 | -0.036343 |
|
||
| 1 7 5 3 | 2 1 2 1 | 145 101 | (-) 39710 | -0.036343 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9517
|
||
|
||
|
||
Printed all single excitations greater than 0.197457
|
||
|
||
|
||
Printed all double excitations greater than 0.031793
|
||
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= 0.644664
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.569093 15.485795
|
||
2 0.644681 17.542653
|
||
|
||
Converged root to diff. -0.000017 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -108.517975008249479
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.4858 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5865 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3916 % / 1.0219 %
|
||
|
||
||T1||/||T2|| : 8.3514
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 55 | | 0.902544 |
|
||
| 5 5 | 1 2 | 140 | | -0.362170 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 6 5 2 | 1 1 2 1 | 144 85 | (-) 39550 | -0.031539 |
|
||
| 1 6 5 2 | 1 2 2 1 | 144 86 | (-) 39551 | -0.027131 |
|
||
| 1 7 5 3 | 1 1 2 1 | 144 101 | (-) 39566 | -0.031539 |
|
||
| 1 7 5 3 | 1 2 2 1 | 144 102 | (-) 39567 | -0.027131 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9743
|
||
|
||
|
||
Printed all single excitations greater than 0.198581
|
||
|
||
|
||
Printed all double excitations greater than 0.023778
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.5427 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0453 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3771 % / 1.5775 %
|
||
|
||
||T1||/||T2|| : 7.0824
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 55 | | 0.304267 |
|
||
| 1 1 | 2 3 | 56 | | -0.541759 |
|
||
| 5 5 | 1 2 | 140 | | 0.758937 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 1 1 2 3 | 140 55 | (-) 9785 | 0.037729 |
|
||
| 6 5 2 1 | 1 1 1 3 | 85 57 | (-) 32796 | 0.030680 |
|
||
| 7 5 3 1 | 1 1 1 3 | 101 57 | (-) 34276 | 0.030680 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9825
|
||
|
||
|
||
Printed all single excitations greater than 0.198036
|
||
|
||
|
||
Printed all double excitations greater than 0.027962
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.569093
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.569121 15.486581
|
||
|
||
Converged root to diff. -0.000029 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -108.593534278997311
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.4866 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5935 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3892 % / 1.0173 %
|
||
|
||
||T1||/||T2|| : 8.3724
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 55 | | 0.902612 |
|
||
| 5 5 | 1 2 | 140 | | -0.362101 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 6 5 2 | 1 1 2 1 | 144 85 | (-) 39550 | -0.031436 |
|
||
| 1 6 5 2 | 1 2 2 1 | 144 86 | (-) 39551 | -0.027083 |
|
||
| 1 7 5 3 | 1 1 2 1 | 144 101 | (-) 39566 | -0.031436 |
|
||
| 1 7 5 3 | 1 2 2 1 | 144 102 | (-) 39567 | -0.027083 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9743
|
||
|
||
|
||
Printed all single excitations greater than 0.198588
|
||
|
||
|
||
Printed all double excitations greater than 0.023720
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 54244
|
||
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= 0.741788
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5777350886 15.7209714675
|
||
2 0.6357595210 17.2998965902
|
||
3 0.7352256554 20.0065077908
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -108.584920578936064
|
||
@@ 2 2 -108.526896146572213
|
||
@@ 2 3 -108.427430012111955
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.7210 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.6980 %
|
||
|
||
Double Excitation Contribution : 8.3020 %
|
||
|
||
||T1||/||T2|| : 3.3234
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 2 | 97 | | 0.921440 |
|
||
| 6 5 | 2 2 | 98 | | 0.225182 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.138875 |
|
||
| 5 5 2 1 | 6 21 1 2 | 54 49 | 32070 | 0.084233 |
|
||
| 5 5 2 1 | 21 21 1 2 | 69 49 | 32085 | 0.089722 |
|
||
| 5 5 2 1 | 22 21 1 2 | 70 49 | 32086 | 0.068685 |
|
||
| 2 5 5 1 | 10 22 2 2 | 109 50 | 32239 | 0.063700 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9711
|
||
|
||
Printed all single excitations greater than 0.191518
|
||
|
||
Printed all double excitations greater than 0.057626
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.2999 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.5910 %
|
||
|
||
Double Excitation Contribution : 6.4090 %
|
||
|
||
||T1||/||T2|| : 3.8214
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 3 | 31 | | 0.958646 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 10 19 2 2 | 25 46 | 5065 | -0.094644 |
|
||
| 6 1 5 1 | 14 19 2 2 | 110 46 | 5150 | 0.050909 |
|
||
| 6 1 1 5 | 11 6 3 2 | 43 149 | 43459 | 0.074807 |
|
||
| 6 1 1 5 | 12 6 3 2 | 44 149 | 43460 | 0.063237 |
|
||
| 5 1 2 5 | 11 6 1 2 | 59 149 | 43475 | 0.076689 |
|
||
| 5 1 2 5 | 12 6 1 2 | 60 149 | 43476 | 0.063634 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9747
|
||
|
||
Printed all single excitations greater than 0.193485
|
||
|
||
Printed all double excitations greater than 0.050632
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.0065 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.0345 %
|
||
|
||
Double Excitation Contribution : 4.9655 %
|
||
|
||
||T1||/||T2|| : 4.3748
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 46 | | 0.959205 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 9 15 3 3 | 39 69 | 7655 | 0.048310 |
|
||
| 1 1 2 1 | 21 14 1 3 | 66 68 | 7570 | -0.058399 |
|
||
| 6 1 5 1 | 13 14 1 3 | 93 68 | 7597 | -0.070181 |
|
||
| 6 1 5 1 | 12 14 2 3 | 108 68 | 7612 | -0.053826 |
|
||
| 1 5 2 5 | 26 5 1 2 | 71 144 | 16087 | 0.050073 |
|
||
| 2 5 5 1 | 13 21 2 2 | 112 49 | 32128 | 0.048746 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9688
|
||
|
||
Printed all single excitations greater than 0.194971
|
||
|
||
Printed all double excitations greater than 0.044567
|
||
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= 0.735226
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.577738 15.721054
|
||
2 0.635763 17.299983
|
||
3 0.735233 20.006706
|
||
|
||
Converged root to diff. -0.000007 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -108.427422726914060
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.7211 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.6980 %
|
||
|
||
Double Excitation Contribution : 8.3020 %
|
||
|
||
||T1||/||T2|| : 3.3235
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 2 | 97 | | 0.921440 |
|
||
| 6 5 | 2 2 | 98 | | 0.225184 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.138875 |
|
||
| 5 5 2 1 | 6 21 1 2 | 54 49 | 32070 | 0.084233 |
|
||
| 5 5 2 1 | 21 21 1 2 | 69 49 | 32085 | 0.089722 |
|
||
| 5 5 2 1 | 22 21 1 2 | 70 49 | 32086 | 0.068685 |
|
||
| 2 5 5 1 | 10 22 2 2 | 109 50 | 32239 | 0.063699 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9711
|
||
|
||
Printed all single excitations greater than 0.191518
|
||
|
||
Printed all double excitations greater than 0.057626
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.3000 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.5944 %
|
||
|
||
Double Excitation Contribution : 6.4056 %
|
||
|
||
||T1||/||T2|| : 3.8225
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 3 | 31 | | 0.958663 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 10 19 2 2 | 25 46 | 5065 | -0.094603 |
|
||
| 6 1 5 1 | 14 19 2 2 | 110 46 | 5150 | 0.050890 |
|
||
| 6 1 1 5 | 11 6 3 2 | 43 149 | 43459 | 0.074785 |
|
||
| 6 1 1 5 | 12 6 3 2 | 44 149 | 43460 | 0.063227 |
|
||
| 5 1 2 5 | 11 6 1 2 | 59 149 | 43475 | 0.076666 |
|
||
| 5 1 2 5 | 12 6 1 2 | 60 149 | 43476 | 0.063623 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9747
|
||
|
||
Printed all single excitations greater than 0.193488
|
||
|
||
Printed all double excitations greater than 0.050619
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.0067 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.0345 %
|
||
|
||
Double Excitation Contribution : 4.9655 %
|
||
|
||
||T1||/||T2|| : 4.3748
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 46 | | 0.959204 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 9 15 3 3 | 39 69 | 7655 | 0.048310 |
|
||
| 1 1 2 1 | 21 14 1 3 | 66 68 | 7570 | -0.058399 |
|
||
| 6 1 5 1 | 13 14 1 3 | 93 68 | 7597 | -0.070181 |
|
||
| 6 1 5 1 | 12 14 2 3 | 108 68 | 7612 | -0.053826 |
|
||
| 1 5 2 5 | 26 5 1 2 | 71 144 | 16087 | 0.050072 |
|
||
| 2 5 5 1 | 13 21 2 2 | 112 49 | 32128 | 0.048746 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9688
|
||
|
||
Printed all single excitations greater than 0.194971
|
||
|
||
Printed all double excitations greater than 0.044567
|
||
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= 0.635763
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.577829 15.723525
|
||
2 0.635797 17.300912
|
||
|
||
Converged root to diff. -0.000034 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -108.526858826738604
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.7235 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.7627 %
|
||
|
||
Double Excitation Contribution : 8.2373 %
|
||
|
||
||T1||/||T2|| : 3.3376
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 2 | 97 | | 0.921808 |
|
||
| 6 5 | 2 2 | 98 | | 0.225110 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.138107 |
|
||
| 5 5 2 1 | 6 21 1 2 | 54 49 | 32070 | 0.083961 |
|
||
| 5 5 2 1 | 21 21 1 2 | 69 49 | 32085 | 0.089173 |
|
||
| 5 5 2 1 | 22 21 1 2 | 70 49 | 32086 | 0.068445 |
|
||
| 2 5 5 1 | 10 22 2 2 | 109 50 | 32239 | 0.063455 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9712
|
||
|
||
Printed all single excitations greater than 0.191586
|
||
|
||
Printed all double excitations greater than 0.057401
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.3009 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.6474 %
|
||
|
||
Double Excitation Contribution : 6.3526 %
|
||
|
||
||T1||/||T2|| : 3.8395
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 3 | 31 | | 0.958935 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 10 19 2 2 | 25 46 | 5065 | -0.093908 |
|
||
| 6 1 5 1 | 14 19 2 2 | 110 46 | 5150 | 0.050560 |
|
||
| 6 1 1 5 | 11 6 3 2 | 43 149 | 43459 | 0.074415 |
|
||
| 6 1 1 5 | 12 6 3 2 | 44 149 | 43460 | 0.063050 |
|
||
| 5 1 2 5 | 11 6 1 2 | 59 149 | 43475 | 0.076265 |
|
||
| 5 1 2 5 | 12 6 1 2 | 60 149 | 43476 | 0.063435 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9748
|
||
|
||
Printed all single excitations greater than 0.193543
|
||
|
||
Printed all double excitations greater than 0.050409
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.577829
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.577879 15.724878
|
||
|
||
Converged root to diff. -0.000050 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -108.584777024349862
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.7249 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.7959 %
|
||
|
||
Double Excitation Contribution : 8.2041 %
|
||
|
||
||T1||/||T2|| : 3.3450
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 2 | 97 | | 0.921997 |
|
||
| 6 5 | 2 2 | 98 | | 0.225077 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.137716 |
|
||
| 5 5 2 1 | 6 21 1 2 | 54 49 | 32070 | 0.083819 |
|
||
| 5 5 2 1 | 21 21 1 2 | 69 49 | 32085 | 0.088895 |
|
||
| 5 5 2 1 | 22 21 1 2 | 70 49 | 32086 | 0.068319 |
|
||
| 2 5 5 1 | 10 22 2 2 | 109 50 | 32239 | 0.063332 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9712
|
||
|
||
Printed all single excitations greater than 0.191620
|
||
|
||
Printed all double excitations greater than 0.057286
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 108376
|
||
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= 0.731273
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4895893743 13.3224045703
|
||
2 0.6246315842 16.9970900270
|
||
3 0.7255447882 19.7430779926
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -108.673066293196470
|
||
@@ 2 2 -108.538024083350848
|
||
@@ 2 3 -108.437110879363274
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.3224 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4844 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2499 % / 1.2657 %
|
||
|
||
||T1||/||T2|| : 8.0609
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 2 | 97 | | 0.921455 |
|
||
| 6 5 | 2 2 | 98 | | 0.352662 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 6 21 1 2 | 54 49 | (-) 32070 | -0.026493 |
|
||
| 5 5 2 1 | 21 21 1 2 | 69 49 | (-) 32085 | -0.043450 |
|
||
| 5 5 2 1 | 22 21 1 2 | 70 49 | (-) 32086 | -0.033714 |
|
||
| 2 5 5 1 | 13 21 2 2 | 112 49 | (-) 32128 | 0.029501 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9890
|
||
|
||
|
||
Printed all single excitations greater than 0.198479
|
||
|
||
|
||
Printed all double excitations greater than 0.024622
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.9971 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1288 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3991 % / 1.4721 %
|
||
|
||
||T1||/||T2|| : 7.2417
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 3 | 31 | | 0.968202 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 10 19 2 2 | 25 46 | (-) 5065 | 0.033027 |
|
||
| 6 1 1 5 | 11 6 3 2 | 43 149 | (-) 43459 | -0.038229 |
|
||
| 6 1 1 5 | 12 6 3 2 | 44 149 | (-) 43460 | -0.031139 |
|
||
| 5 1 2 5 | 11 6 1 2 | 59 149 | (-) 43475 | -0.037941 |
|
||
| 5 1 2 5 | 12 6 1 2 | 60 149 | (-) 43476 | -0.031520 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9713
|
||
|
||
|
||
Printed all single excitations greater than 0.198120
|
||
|
||
|
||
Printed all double excitations greater than 0.027358
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.7431 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4131 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3701 % / 1.2168 %
|
||
|
||
||T1||/||T2|| : 7.8751
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 46 | | 0.958779 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 2 1 | 21 14 1 3 | 66 68 | (-) 7570 | 0.026048 |
|
||
| 6 1 5 1 | 13 14 1 3 | 93 68 | (-) 7597 | 0.026568 |
|
||
| 6 1 5 1 | 12 14 2 3 | 108 68 | (-) 7612 | 0.027103 |
|
||
| 1 5 2 5 | 26 5 1 2 | 71 144 | (-) 16087 | 0.028258 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9603
|
||
|
||
|
||
Printed all single excitations greater than 0.198407
|
||
|
||
|
||
Printed all double excitations greater than 0.025194
|
||
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= 0.725545
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.489584 13.322259
|
||
2 0.624618 16.996723
|
||
3 0.725554 19.743341
|
||
|
||
Converged root to diff. -0.000010 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -108.437101220095002
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.3223 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4844 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2499 % / 1.2657 %
|
||
|
||
||T1||/||T2|| : 8.0609
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 2 | 97 | | 0.921455 |
|
||
| 6 5 | 2 2 | 98 | | 0.352661 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 6 21 1 2 | 54 49 | (-) 32070 | -0.026493 |
|
||
| 5 5 2 1 | 21 21 1 2 | 69 49 | (-) 32085 | -0.043450 |
|
||
| 5 5 2 1 | 22 21 1 2 | 70 49 | (-) 32086 | -0.033714 |
|
||
| 2 5 5 1 | 13 21 2 2 | 112 49 | (-) 32128 | 0.029500 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9890
|
||
|
||
|
||
Printed all single excitations greater than 0.198479
|
||
|
||
|
||
Printed all double excitations greater than 0.024622
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.9967 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1288 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3991 % / 1.4721 %
|
||
|
||
||T1||/||T2|| : 7.2417
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 3 | 31 | | 0.968203 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 10 19 2 2 | 25 46 | (-) 5065 | 0.033027 |
|
||
| 6 1 1 5 | 11 6 3 2 | 43 149 | (-) 43459 | -0.038229 |
|
||
| 6 1 1 5 | 12 6 3 2 | 44 149 | (-) 43460 | -0.031139 |
|
||
| 5 1 2 5 | 11 6 1 2 | 59 149 | (-) 43475 | -0.037941 |
|
||
| 5 1 2 5 | 12 6 1 2 | 60 149 | (-) 43476 | -0.031520 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9713
|
||
|
||
|
||
Printed all single excitations greater than 0.198120
|
||
|
||
|
||
Printed all double excitations greater than 0.027358
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.7433 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4138 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3699 % / 1.2163 %
|
||
|
||
||T1||/||T2|| : 7.8767
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 46 | | 0.958784 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 2 1 | 21 14 1 3 | 66 68 | (-) 7570 | 0.026038 |
|
||
| 6 1 5 1 | 13 14 1 3 | 93 68 | (-) 7597 | 0.026560 |
|
||
| 6 1 5 1 | 12 14 2 3 | 108 68 | (-) 7612 | 0.027094 |
|
||
| 1 5 2 5 | 26 5 1 2 | 71 144 | (-) 16087 | 0.028251 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9603
|
||
|
||
|
||
Printed all single excitations greater than 0.198407
|
||
|
||
|
||
Printed all double excitations greater than 0.025189
|
||
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= 0.624618
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.489656 13.324220
|
||
2 0.624645 16.997464
|
||
|
||
Converged root to diff. -0.000027 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -108.538010337114869
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.3242 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4941 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2486 % / 1.2573 %
|
||
|
||
||T1||/||T2|| : 8.0873
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 2 | 97 | | 0.921541 |
|
||
| 6 5 | 2 2 | 98 | | 0.352554 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 6 21 1 2 | 54 49 | (-) 32070 | -0.026422 |
|
||
| 5 5 2 1 | 21 21 1 2 | 69 49 | (-) 32085 | -0.043214 |
|
||
| 5 5 2 1 | 22 21 1 2 | 70 49 | (-) 32086 | -0.033604 |
|
||
| 2 5 5 1 | 13 21 2 2 | 112 49 | (-) 32128 | 0.029319 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9890
|
||
|
||
|
||
Printed all single excitations greater than 0.198488
|
||
|
||
|
||
Printed all double excitations greater than 0.024543
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.9975 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1445 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3956 % / 1.4598 %
|
||
|
||
||T1||/||T2|| : 7.2729
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 3 | 31 | | 0.968302 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 10 19 2 2 | 25 46 | (-) 5065 | 0.032758 |
|
||
| 6 1 1 5 | 11 6 3 2 | 43 149 | (-) 43459 | -0.038034 |
|
||
| 6 1 1 5 | 12 6 3 2 | 44 149 | (-) 43460 | -0.031049 |
|
||
| 5 1 2 5 | 11 6 1 2 | 59 149 | (-) 43475 | -0.037741 |
|
||
| 5 1 2 5 | 12 6 1 2 | 60 149 | (-) 43476 | -0.031426 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9713
|
||
|
||
|
||
Printed all single excitations greater than 0.198136
|
||
|
||
|
||
Printed all double excitations greater than 0.027243
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.489656
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.489740 13.326506
|
||
|
||
Converged root to diff. -0.000084 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -108.672915568037425
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.3265 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5055 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2470 % / 1.2475 %
|
||
|
||
||T1||/||T2|| : 8.1186
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 2 | 97 | | 0.921645 |
|
||
| 6 5 | 2 2 | 98 | | 0.352427 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 6 21 1 2 | 54 49 | (-) 32070 | -0.026339 |
|
||
| 5 5 2 1 | 21 21 1 2 | 69 49 | (-) 32085 | -0.042940 |
|
||
| 5 5 2 1 | 22 21 1 2 | 70 49 | (-) 32086 | -0.033471 |
|
||
| 2 5 5 1 | 13 21 2 2 | 112 49 | (-) 32128 | 0.029111 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9890
|
||
|
||
|
||
Printed all single excitations greater than 0.198500
|
||
|
||
|
||
Printed all double excitations greater than 0.024450
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 54244
|
||
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= 0.741788
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5777350886 15.7209714675
|
||
2 0.6357595210 17.2998965902
|
||
3 0.7352256554 20.0065077908
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -108.584920578936050
|
||
@@ 3 2 -108.526896146572000
|
||
@@ 3 3 -108.427430012111941
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.7210 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.6980 %
|
||
|
||
Double Excitation Contribution : 8.3020 %
|
||
|
||
||T1||/||T2|| : 3.3234
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 2 | 97 | | 0.921440 |
|
||
| 7 5 | 2 2 | 98 | | 0.225182 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 11 23 1 2 | 11 51 | 32255 | 0.063700 |
|
||
| 8 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.089722 |
|
||
| 8 5 2 1 | 6 21 1 2 | 54 49 | 32070 | 0.068685 |
|
||
| 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | 0.138875 |
|
||
| 5 5 3 1 | 14 21 1 2 | 70 49 | 32086 | 0.084233 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9711
|
||
|
||
Printed all single excitations greater than 0.191518
|
||
|
||
Printed all double excitations greater than 0.057626
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.2999 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.5910 %
|
||
|
||
Double Excitation Contribution : 6.4090 %
|
||
|
||
||T1||/||T2|| : 3.8214
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 3 | 31 | | 0.958646 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 10 19 2 2 | 25 46 | 5065 | -0.094644 |
|
||
| 7 1 5 1 | 14 19 2 2 | 110 46 | 5150 | 0.050909 |
|
||
| 7 1 1 5 | 11 6 3 2 | 43 149 | 43459 | 0.076689 |
|
||
| 7 1 1 5 | 12 6 3 2 | 44 149 | 43460 | 0.063634 |
|
||
| 5 1 3 5 | 3 6 1 2 | 59 149 | 43475 | 0.074807 |
|
||
| 5 1 3 5 | 4 6 1 2 | 60 149 | 43476 | 0.063237 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9747
|
||
|
||
Printed all single excitations greater than 0.193485
|
||
|
||
Printed all double excitations greater than 0.050632
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.0065 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.0345 %
|
||
|
||
Double Excitation Contribution : 4.9655 %
|
||
|
||
||T1||/||T2|| : 4.3748
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 54 | | 0.959205 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 27 3 3 | 31 81 | 8991 | 0.048310 |
|
||
| 1 1 3 1 | 5 26 1 3 | 58 80 | 8906 | -0.058399 |
|
||
| 7 1 5 1 | 5 26 1 3 | 85 80 | 8933 | -0.053826 |
|
||
| 7 1 5 1 | 4 26 2 3 | 100 80 | 8948 | -0.070181 |
|
||
| 1 5 3 5 | 18 5 1 2 | 71 144 | 16087 | 0.050073 |
|
||
| 3 5 5 1 | 13 21 2 2 | 112 49 | 32128 | 0.048746 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9688
|
||
|
||
Printed all single excitations greater than 0.194971
|
||
|
||
Printed all double excitations greater than 0.044567
|
||
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= 0.735226
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.577738 15.721054
|
||
2 0.635763 17.299983
|
||
3 0.735233 20.006706
|
||
|
||
Converged root to diff. -0.000007 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -108.427422726914060
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.7211 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.6980 %
|
||
|
||
Double Excitation Contribution : 8.3020 %
|
||
|
||
||T1||/||T2|| : 3.3235
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 2 | 97 | | 0.921440 |
|
||
| 7 5 | 2 2 | 98 | | 0.225184 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 11 23 1 2 | 11 51 | 32255 | 0.063699 |
|
||
| 8 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.089722 |
|
||
| 8 5 2 1 | 6 21 1 2 | 54 49 | 32070 | 0.068685 |
|
||
| 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | 0.138875 |
|
||
| 5 5 3 1 | 14 21 1 2 | 70 49 | 32086 | 0.084233 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9711
|
||
|
||
Printed all single excitations greater than 0.191518
|
||
|
||
Printed all double excitations greater than 0.057626
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.3000 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.5944 %
|
||
|
||
Double Excitation Contribution : 6.4056 %
|
||
|
||
||T1||/||T2|| : 3.8225
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 3 | 31 | | 0.958663 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 10 19 2 2 | 25 46 | 5065 | -0.094603 |
|
||
| 7 1 5 1 | 14 19 2 2 | 110 46 | 5150 | 0.050890 |
|
||
| 7 1 1 5 | 11 6 3 2 | 43 149 | 43459 | 0.076666 |
|
||
| 7 1 1 5 | 12 6 3 2 | 44 149 | 43460 | 0.063623 |
|
||
| 5 1 3 5 | 3 6 1 2 | 59 149 | 43475 | 0.074785 |
|
||
| 5 1 3 5 | 4 6 1 2 | 60 149 | 43476 | 0.063227 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9747
|
||
|
||
Printed all single excitations greater than 0.193488
|
||
|
||
Printed all double excitations greater than 0.050619
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.0067 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.0345 %
|
||
|
||
Double Excitation Contribution : 4.9655 %
|
||
|
||
||T1||/||T2|| : 4.3748
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 54 | | 0.959204 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 27 3 3 | 31 81 | 8991 | 0.048310 |
|
||
| 1 1 3 1 | 5 26 1 3 | 58 80 | 8906 | -0.058399 |
|
||
| 7 1 5 1 | 5 26 1 3 | 85 80 | 8933 | -0.053826 |
|
||
| 7 1 5 1 | 4 26 2 3 | 100 80 | 8948 | -0.070181 |
|
||
| 1 5 3 5 | 18 5 1 2 | 71 144 | 16087 | 0.050072 |
|
||
| 3 5 5 1 | 13 21 2 2 | 112 49 | 32128 | 0.048746 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9688
|
||
|
||
Printed all single excitations greater than 0.194971
|
||
|
||
Printed all double excitations greater than 0.044567
|
||
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= 0.635763
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.577829 15.723525
|
||
2 0.635797 17.300912
|
||
|
||
Converged root to diff. -0.000034 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -108.526858826738390
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.7235 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.7627 %
|
||
|
||
Double Excitation Contribution : 8.2373 %
|
||
|
||
||T1||/||T2|| : 3.3376
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 2 | 97 | | 0.921808 |
|
||
| 7 5 | 2 2 | 98 | | 0.225110 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 11 23 1 2 | 11 51 | 32255 | 0.063455 |
|
||
| 8 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.089173 |
|
||
| 8 5 2 1 | 6 21 1 2 | 54 49 | 32070 | 0.068445 |
|
||
| 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | 0.138107 |
|
||
| 5 5 3 1 | 14 21 1 2 | 70 49 | 32086 | 0.083961 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9712
|
||
|
||
Printed all single excitations greater than 0.191586
|
||
|
||
Printed all double excitations greater than 0.057401
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.3009 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.6474 %
|
||
|
||
Double Excitation Contribution : 6.3526 %
|
||
|
||
||T1||/||T2|| : 3.8395
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 3 | 31 | | 0.958935 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 10 19 2 2 | 25 46 | 5065 | -0.093908 |
|
||
| 7 1 5 1 | 14 19 2 2 | 110 46 | 5150 | 0.050560 |
|
||
| 7 1 1 5 | 11 6 3 2 | 43 149 | 43459 | 0.076265 |
|
||
| 7 1 1 5 | 12 6 3 2 | 44 149 | 43460 | 0.063435 |
|
||
| 5 1 3 5 | 3 6 1 2 | 59 149 | 43475 | 0.074415 |
|
||
| 5 1 3 5 | 4 6 1 2 | 60 149 | 43476 | 0.063050 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9748
|
||
|
||
Printed all single excitations greater than 0.193543
|
||
|
||
Printed all double excitations greater than 0.050409
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.577829
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.577879 15.724878
|
||
|
||
Converged root to diff. -0.000050 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -108.584777024349862
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.7249 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.7959 %
|
||
|
||
Double Excitation Contribution : 8.2041 %
|
||
|
||
||T1||/||T2|| : 3.3450
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 2 | 97 | | 0.921997 |
|
||
| 7 5 | 2 2 | 98 | | 0.225077 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 11 23 1 2 | 11 51 | 32255 | 0.063332 |
|
||
| 8 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.088895 |
|
||
| 8 5 2 1 | 6 21 1 2 | 54 49 | 32070 | 0.068319 |
|
||
| 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | 0.137716 |
|
||
| 5 5 3 1 | 14 21 1 2 | 70 49 | 32086 | 0.083819 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9712
|
||
|
||
Printed all single excitations greater than 0.191620
|
||
|
||
Printed all double excitations greater than 0.057286
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 108376
|
||
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= 0.731273
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4895893743 13.3224045703
|
||
2 0.6246315842 16.9970900270
|
||
3 0.7255447882 19.7430779926
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -108.673066293196470
|
||
@@ 3 2 -108.538024083350649
|
||
@@ 3 3 -108.437110879363260
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.3224 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4844 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2499 % / 1.2657 %
|
||
|
||
||T1||/||T2|| : 8.0609
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 2 | 97 | | 0.921455 |
|
||
| 7 5 | 2 2 | 98 | | 0.352662 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.043450 |
|
||
| 8 5 2 1 | 6 21 1 2 | 54 49 | (-) 32070 | -0.033714 |
|
||
| 5 5 3 1 | 14 21 1 2 | 70 49 | (-) 32086 | -0.026493 |
|
||
| 3 5 5 1 | 13 21 2 2 | 112 49 | (-) 32128 | 0.029501 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9890
|
||
|
||
|
||
Printed all single excitations greater than 0.198479
|
||
|
||
|
||
Printed all double excitations greater than 0.024622
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.9971 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1288 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3991 % / 1.4721 %
|
||
|
||
||T1||/||T2|| : 7.2417
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 3 | 31 | | 0.968202 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 10 19 2 2 | 25 46 | (-) 5065 | 0.033027 |
|
||
| 7 1 1 5 | 11 6 3 2 | 43 149 | (-) 43459 | -0.037941 |
|
||
| 7 1 1 5 | 12 6 3 2 | 44 149 | (-) 43460 | -0.031520 |
|
||
| 5 1 3 5 | 3 6 1 2 | 59 149 | (-) 43475 | -0.038229 |
|
||
| 5 1 3 5 | 4 6 1 2 | 60 149 | (-) 43476 | -0.031139 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9713
|
||
|
||
|
||
Printed all single excitations greater than 0.198120
|
||
|
||
|
||
Printed all double excitations greater than 0.027358
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.7431 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4131 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3701 % / 1.2168 %
|
||
|
||
||T1||/||T2|| : 7.8751
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 54 | | 0.958779 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 1 | 5 26 1 3 | 58 80 | (-) 8906 | 0.026048 |
|
||
| 7 1 5 1 | 5 26 1 3 | 85 80 | (-) 8933 | 0.027103 |
|
||
| 7 1 5 1 | 4 26 2 3 | 100 80 | (-) 8948 | 0.026568 |
|
||
| 1 5 3 5 | 18 5 1 2 | 71 144 | (-) 16087 | 0.028258 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9603
|
||
|
||
|
||
Printed all single excitations greater than 0.198407
|
||
|
||
|
||
Printed all double excitations greater than 0.025194
|
||
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= 0.725545
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.489584 13.322259
|
||
2 0.624618 16.996723
|
||
3 0.725554 19.743341
|
||
|
||
Converged root to diff. -0.000010 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -108.437101220094988
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.3223 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4844 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2499 % / 1.2657 %
|
||
|
||
||T1||/||T2|| : 8.0609
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 2 | 97 | | 0.921455 |
|
||
| 7 5 | 2 2 | 98 | | 0.352661 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.043450 |
|
||
| 8 5 2 1 | 6 21 1 2 | 54 49 | (-) 32070 | -0.033714 |
|
||
| 5 5 3 1 | 14 21 1 2 | 70 49 | (-) 32086 | -0.026493 |
|
||
| 3 5 5 1 | 13 21 2 2 | 112 49 | (-) 32128 | 0.029500 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9890
|
||
|
||
|
||
Printed all single excitations greater than 0.198479
|
||
|
||
|
||
Printed all double excitations greater than 0.024622
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.9967 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1288 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3991 % / 1.4721 %
|
||
|
||
||T1||/||T2|| : 7.2417
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 3 | 31 | | 0.968203 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 10 19 2 2 | 25 46 | (-) 5065 | 0.033027 |
|
||
| 7 1 1 5 | 11 6 3 2 | 43 149 | (-) 43459 | -0.037941 |
|
||
| 7 1 1 5 | 12 6 3 2 | 44 149 | (-) 43460 | -0.031520 |
|
||
| 5 1 3 5 | 3 6 1 2 | 59 149 | (-) 43475 | -0.038229 |
|
||
| 5 1 3 5 | 4 6 1 2 | 60 149 | (-) 43476 | -0.031139 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9713
|
||
|
||
|
||
Printed all single excitations greater than 0.198120
|
||
|
||
|
||
Printed all double excitations greater than 0.027358
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.7433 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4138 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3699 % / 1.2163 %
|
||
|
||
||T1||/||T2|| : 7.8767
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 54 | | 0.958784 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 1 | 5 26 1 3 | 58 80 | (-) 8906 | 0.026038 |
|
||
| 7 1 5 1 | 5 26 1 3 | 85 80 | (-) 8933 | 0.027094 |
|
||
| 7 1 5 1 | 4 26 2 3 | 100 80 | (-) 8948 | 0.026560 |
|
||
| 1 5 3 5 | 18 5 1 2 | 71 144 | (-) 16087 | 0.028251 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9603
|
||
|
||
|
||
Printed all single excitations greater than 0.198407
|
||
|
||
|
||
Printed all double excitations greater than 0.025189
|
||
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= 0.624618
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.489656 13.324220
|
||
2 0.624645 16.997464
|
||
|
||
Converged root to diff. -0.000027 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -108.538010337114670
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.3242 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4941 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2486 % / 1.2573 %
|
||
|
||
||T1||/||T2|| : 8.0873
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 2 | 97 | | 0.921541 |
|
||
| 7 5 | 2 2 | 98 | | 0.352554 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.043214 |
|
||
| 8 5 2 1 | 6 21 1 2 | 54 49 | (-) 32070 | -0.033604 |
|
||
| 5 5 3 1 | 14 21 1 2 | 70 49 | (-) 32086 | -0.026422 |
|
||
| 3 5 5 1 | 13 21 2 2 | 112 49 | (-) 32128 | 0.029319 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9890
|
||
|
||
|
||
Printed all single excitations greater than 0.198488
|
||
|
||
|
||
Printed all double excitations greater than 0.024543
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.9975 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1445 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3956 % / 1.4598 %
|
||
|
||
||T1||/||T2|| : 7.2729
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 3 | 31 | | 0.968302 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 10 19 2 2 | 25 46 | (-) 5065 | 0.032758 |
|
||
| 7 1 1 5 | 11 6 3 2 | 43 149 | (-) 43459 | -0.037741 |
|
||
| 7 1 1 5 | 12 6 3 2 | 44 149 | (-) 43460 | -0.031426 |
|
||
| 5 1 3 5 | 3 6 1 2 | 59 149 | (-) 43475 | -0.038034 |
|
||
| 5 1 3 5 | 4 6 1 2 | 60 149 | (-) 43476 | -0.031049 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9713
|
||
|
||
|
||
Printed all single excitations greater than 0.198136
|
||
|
||
|
||
Printed all double excitations greater than 0.027243
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.489656
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.489740 13.326506
|
||
|
||
Converged root to diff. -0.000084 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -108.672915568037411
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.3265 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5055 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2470 % / 1.2475 %
|
||
|
||
||T1||/||T2|| : 8.1186
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 2 | 97 | | 0.921645 |
|
||
| 7 5 | 2 2 | 98 | | 0.352427 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.042940 |
|
||
| 8 5 2 1 | 6 21 1 2 | 54 49 | (-) 32070 | -0.033471 |
|
||
| 5 5 3 1 | 14 21 1 2 | 70 49 | (-) 32086 | -0.026339 |
|
||
| 3 5 5 1 | 13 21 2 2 | 112 49 | (-) 32128 | 0.029111 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9890
|
||
|
||
|
||
Printed all single excitations greater than 0.198500
|
||
|
||
|
||
Printed all double excitations greater than 0.024450
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 49540
|
||
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= 0.984781
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.7652072254 20.8223478099
|
||
2 0.7692362598 20.9319834146
|
||
3 0.9468562717 25.7652698004
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -108.397448442163110
|
||
@@ 4 2 -108.393419407703945
|
||
@@ 4 3 -108.215799395856621
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.8223 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.1605 %
|
||
|
||
Double Excitation Contribution : 4.8395 %
|
||
|
||
||T1||/||T2|| : 4.4344
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 40 | | 0.685983 |
|
||
| 3 2 | 1 1 | 25 | | 0.685983 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 3 5 1 3 | 3 59 | 16607 | -0.044923 |
|
||
| 3 1 2 1 | 6 5 1 3 | 30 59 | 16634 | -0.047244 |
|
||
| 2 1 3 1 | 6 5 1 3 | 45 59 | 16649 | -0.045499 |
|
||
| 4 2 1 2 | 7 14 2 1 | 15 95 | 19139 | -0.045499 |
|
||
| 3 2 2 2 | 6 14 1 1 | 30 95 | 19154 | -0.047244 |
|
||
| 8 2 5 2 | 4 13 1 1 | 58 94 | 19112 | -0.044923 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9766
|
||
|
||
Printed all single excitations greater than 0.195101
|
||
|
||
Printed all double excitations greater than 0.043998
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.9320 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.1355 %
|
||
|
||
Double Excitation Contribution : 4.8645 %
|
||
|
||
||T1||/||T2|| : 4.4223
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 40 | | -0.686078 |
|
||
| 3 2 | 1 1 | 25 | | 0.686078 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 3 3 | 32 31 | 3392 | -0.009820 |
|
||
| 3 2 1 1 | 1 2 3 3 | 31 32 | 3503 | 0.009820 |
|
||
| 4 2 2 1 | 3 1 1 2 | 48 16 | 1728 | -0.014256 |
|
||
| 4 2 2 1 | 7 1 1 2 | 52 16 | 1732 | -0.012989 |
|
||
| 4 2 2 1 | 1 1 1 3 | 46 31 | 3406 | -0.013746 |
|
||
| 4 2 2 1 | 3 1 1 3 | 48 31 | 3408 | -0.012794 |
|
||
| 1 2 3 1 | 20 1 1 2 | 73 16 | 1753 | 0.014258 |
|
||
| 1 2 3 1 | 21 1 1 2 | 74 16 | 1754 | 0.012985 |
|
||
| 1 2 3 1 | 20 1 1 3 | 73 31 | 3433 | 0.012794 |
|
||
| 7 2 5 1 | 1 1 2 2 | 97 16 | 1777 | 0.020327 |
|
||
| 7 2 5 1 | 2 1 2 2 | 98 16 | 1778 | 0.018154 |
|
||
| 7 2 5 1 | 1 1 2 3 | 97 31 | 3457 | 0.035850 |
|
||
| 7 2 5 1 | 2 1 2 3 | 98 31 | 3458 | 0.025661 |
|
||
| 3 1 1 2 | 1 1 2 1 | 16 46 | 5056 | -0.014258 |
|
||
| 3 1 1 2 | 1 1 3 1 | 31 46 | 5071 | -0.012794 |
|
||
| 3 1 1 2 | 1 2 2 1 | 16 47 | 5168 | -0.012985 |
|
||
| 3 1 1 2 | 1 9 3 1 | 31 54 | 5967 | 0.013746 |
|
||
| 3 1 1 2 | 1 11 2 1 | 16 56 | 6176 | -0.014256 |
|
||
| 3 1 1 2 | 1 11 3 1 | 31 56 | 6191 | -0.012794 |
|
||
| 3 1 1 2 | 1 15 2 1 | 16 60 | 6624 | -0.012989 |
|
||
| 4 1 2 2 | 1 1 1 1 | 46 46 | 5086 | -0.014077 |
|
||
| 4 1 2 2 | 3 9 1 1 | 48 54 | 5984 | -0.014076 |
|
||
| 4 1 2 2 | 1 11 1 1 | 46 56 | 6206 | -0.014076 |
|
||
| 1 1 3 2 | 20 9 1 1 | 73 54 | 6009 | 0.014077 |
|
||
| 7 1 5 2 | 1 9 2 1 | 97 54 | 6033 | 0.027635 |
|
||
| 7 1 5 2 | 2 9 2 1 | 98 54 | 6034 | 0.013611 |
|
||
| 3 6 1 5 | 1 1 2 2 | 16 97 | 10768 | -0.020327 |
|
||
| 3 6 1 5 | 1 1 3 2 | 31 97 | 10783 | -0.035850 |
|
||
| 3 6 1 5 | 1 2 2 2 | 16 98 | 10880 | -0.018154 |
|
||
| 3 6 1 5 | 1 2 3 2 | 31 98 | 10895 | -0.025661 |
|
||
| 4 6 2 5 | 1 1 1 2 | 46 97 | 10798 | -0.027635 |
|
||
| 4 6 2 5 | 1 2 1 2 | 46 98 | 10910 | -0.013611 |
|
||
| 4 1 1 1 | 8 13 3 2 | 24 40 | 15298 | -0.010630 |
|
||
| 4 1 1 1 | 3 5 1 3 | 3 59 | 16607 | -0.044106 |
|
||
| 4 1 1 1 | 4 5 1 3 | 4 59 | 16608 | -0.022180 |
|
||
| 4 1 1 1 | 5 5 1 3 | 5 59 | 16609 | -0.010631 |
|
||
| 4 1 1 1 | 7 5 1 3 | 7 59 | 16611 | -0.024023 |
|
||
| 4 1 1 1 | 2 6 3 3 | 18 60 | 16692 | 0.037164 |
|
||
| 4 1 1 1 | 3 6 3 3 | 19 60 | 16693 | -0.014902 |
|
||
| 4 1 1 1 | 4 6 3 3 | 20 60 | 16694 | 0.024927 |
|
||
| 4 1 1 1 | 7 6 3 3 | 23 60 | 16697 | 0.012775 |
|
||
| 3 1 2 1 | 15 13 1 2 | 39 40 | 15313 | 0.010630 |
|
||
| 3 1 2 1 | 6 5 1 3 | 30 59 | 16634 | -0.042530 |
|
||
| 3 1 2 1 | 7 5 1 3 | 31 59 | 16635 | 0.015366 |
|
||
| 3 1 2 1 | 8 5 1 3 | 32 59 | 16636 | -0.020060 |
|
||
| 2 1 3 1 | 10 4 1 3 | 49 58 | 16583 | 0.009515 |
|
||
| 2 1 3 1 | 6 5 1 3 | 45 59 | 16649 | -0.042530 |
|
||
| 2 1 3 1 | 7 5 1 3 | 46 59 | 16650 | 0.011398 |
|
||
| 2 1 3 1 | 8 5 1 3 | 47 59 | 16651 | -0.022064 |
|
||
| 4 2 1 2 | 7 14 2 1 | 15 95 | 19139 | 0.042530 |
|
||
| 4 2 1 2 | 8 14 2 1 | 16 95 | 19140 | -0.011398 |
|
||
| 4 2 1 2 | 1 14 3 1 | 17 95 | 19141 | 0.022064 |
|
||
| 4 2 1 2 | 3 15 1 1 | 3 96 | 19197 | -0.037164 |
|
||
| 4 2 1 2 | 4 15 1 1 | 4 96 | 19198 | 0.014902 |
|
||
| 4 2 1 2 | 5 15 1 1 | 5 96 | 19199 | -0.024927 |
|
||
| 4 2 1 2 | 8 15 1 1 | 8 96 | 19202 | -0.012775 |
|
||
| 3 2 2 2 | 10 13 1 1 | 34 94 | 19088 | -0.009515 |
|
||
| 3 2 2 2 | 6 14 1 1 | 30 95 | 19154 | 0.042530 |
|
||
| 3 2 2 2 | 7 14 1 1 | 31 95 | 19155 | -0.015366 |
|
||
| 3 2 2 2 | 8 14 1 1 | 32 95 | 19156 | 0.020060 |
|
||
| 8 2 5 2 | 4 13 1 1 | 58 94 | 19112 | 0.044106 |
|
||
| 8 2 5 2 | 5 13 1 1 | 59 94 | 19113 | 0.022180 |
|
||
| 8 2 5 2 | 6 13 1 1 | 60 94 | 19114 | -0.010631 |
|
||
| 8 2 5 2 | 8 13 1 1 | 62 94 | 19116 | 0.024023 |
|
||
| 8 6 2 1 | 1 1 1 3 | 49 33 | 27931 | 0.009990 |
|
||
| 3 6 5 1 | 1 1 2 2 | 100 17 | 26158 | -0.009869 |
|
||
| 3 6 5 1 | 1 2 2 2 | 100 18 | 26272 | -0.009919 |
|
||
| 3 6 5 1 | 1 1 2 3 | 100 33 | 27982 | -0.036012 |
|
||
| 3 6 5 1 | 1 2 2 3 | 100 34 | 28096 | -0.026672 |
|
||
| 7 5 1 2 | 1 9 3 1 | 33 57 | 30651 | -0.009990 |
|
||
| 3 5 5 2 | 1 9 2 1 | 100 57 | 30718 | -0.009050 |
|
||
| 7 2 1 5 | 1 1 2 2 | 17 100 | 35537 | 0.009869 |
|
||
| 7 2 1 5 | 2 1 2 2 | 18 100 | 35538 | 0.009919 |
|
||
| 7 2 1 5 | 1 1 3 2 | 33 100 | 35553 | 0.036012 |
|
||
| 7 2 1 5 | 2 1 3 2 | 34 100 | 35554 | 0.026672 |
|
||
| 8 2 2 5 | 1 1 1 2 | 49 100 | 35569 | 0.009050 |
|
||
| 3 2 5 5 | 2 1 2 2 | 101 100 | 35621 | -0.010987 |
|
||
| 3 2 5 5 | 1 2 2 2 | 100 101 | 35734 | 0.010987 |
|
||
| 8 5 1 1 | 7 5 2 3 | 15 61 | 41565 | 0.014211 |
|
||
| 8 5 1 1 | 8 5 2 3 | 16 61 | 41566 | 0.013308 |
|
||
| 7 5 2 1 | 7 5 1 3 | 31 61 | 41581 | 0.016462 |
|
||
| 7 5 2 1 | 8 5 1 3 | 32 61 | 41582 | 0.013308 |
|
||
| 8 6 1 2 | 7 15 2 1 | 15 99 | 44301 | -0.014211 |
|
||
| 8 6 1 2 | 8 15 2 1 | 16 99 | 44302 | -0.013308 |
|
||
| 4 6 5 2 | 7 14 2 1 | 71 98 | 44285 | -0.016462 |
|
||
| 4 6 5 2 | 8 14 2 1 | 72 98 | 44286 | -0.013308 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9900
|
||
|
||
Printed all single excitations greater than 0.195075
|
||
|
||
Printed all double excitations greater than 0.008822
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.7653 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 24.8589 %
|
||
|
||
Double Excitation Contribution : 75.1411 %
|
||
|
||
||T1||/||T2|| : 0.5752
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 3 | 17 | | 0.496046 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 5 5 | 1 1 2 2 | 97 97 | 10849 | 0.404234 |
|
||
| 7 6 1 1 | 1 1 3 3 | 33 33 | 27915 | -0.614548 |
|
||
| 7 6 1 1 | 2 1 3 3 | 34 33 | 27916 | -0.248781 |
|
||
| 7 6 1 1 | 1 2 3 3 | 33 34 | 28029 | -0.248781 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9544
|
||
|
||
Printed all single excitations greater than 0.099717
|
||
|
||
Printed all double excitations greater than 0.173368
|
||
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= 0.946856
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.765279 20.824306
|
||
2 0.769309 20.933955
|
||
3 0.947637 25.786513
|
||
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= 0.947637
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.765278 20.824281
|
||
2 0.769308 20.933931
|
||
3 0.947621 25.786086
|
||
|
||
Converged root to diff. 0.000016 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -108.215034425440152
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.8243 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.1767 %
|
||
|
||
Double Excitation Contribution : 4.8233 %
|
||
|
||
||T1||/||T2|| : 4.4421
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 40 | | 0.686041 |
|
||
| 3 2 | 1 1 | 25 | | 0.686041 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 3 5 1 3 | 3 59 | 16607 | -0.044793 |
|
||
| 3 1 2 1 | 6 5 1 3 | 30 59 | 16634 | -0.047137 |
|
||
| 2 1 3 1 | 6 5 1 3 | 45 59 | 16649 | -0.045391 |
|
||
| 4 2 1 2 | 7 14 2 1 | 15 95 | 19139 | -0.045391 |
|
||
| 3 2 2 2 | 6 14 1 1 | 30 95 | 19154 | -0.047137 |
|
||
| 8 2 5 2 | 4 13 1 1 | 58 94 | 19112 | -0.044793 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9767
|
||
|
||
Printed all single excitations greater than 0.195117
|
||
|
||
Printed all double excitations greater than 0.043924
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.9339 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.1525 %
|
||
|
||
Double Excitation Contribution : 4.8475 %
|
||
|
||
||T1||/||T2|| : 4.4305
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 40 | | -0.686139 |
|
||
| 3 2 | 1 1 | 25 | | 0.686139 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 3 3 | 32 31 | 3392 | -0.009817 |
|
||
| 3 2 1 1 | 1 2 3 3 | 31 32 | 3503 | 0.009817 |
|
||
| 4 2 2 1 | 3 1 1 2 | 48 16 | 1728 | -0.014247 |
|
||
| 4 2 2 1 | 7 1 1 2 | 52 16 | 1732 | -0.012988 |
|
||
| 4 2 2 1 | 1 1 1 3 | 46 31 | 3406 | -0.013722 |
|
||
| 4 2 2 1 | 3 1 1 3 | 48 31 | 3408 | -0.012779 |
|
||
| 1 2 3 1 | 20 1 1 2 | 73 16 | 1753 | 0.014249 |
|
||
| 1 2 3 1 | 21 1 1 2 | 74 16 | 1754 | 0.012985 |
|
||
| 1 2 3 1 | 20 1 1 3 | 73 31 | 3433 | 0.012778 |
|
||
| 7 2 5 1 | 1 1 2 2 | 97 16 | 1777 | 0.020309 |
|
||
| 7 2 5 1 | 2 1 2 2 | 98 16 | 1778 | 0.018143 |
|
||
| 7 2 5 1 | 1 1 2 3 | 97 31 | 3457 | 0.035727 |
|
||
| 7 2 5 1 | 2 1 2 3 | 98 31 | 3458 | 0.025603 |
|
||
| 3 1 1 2 | 1 1 2 1 | 16 46 | 5056 | -0.014249 |
|
||
| 3 1 1 2 | 1 1 3 1 | 31 46 | 5071 | -0.012778 |
|
||
| 3 1 1 2 | 1 2 2 1 | 16 47 | 5168 | -0.012985 |
|
||
| 3 1 1 2 | 1 9 3 1 | 31 54 | 5967 | 0.013722 |
|
||
| 3 1 1 2 | 1 11 2 1 | 16 56 | 6176 | -0.014247 |
|
||
| 3 1 1 2 | 1 11 3 1 | 31 56 | 6191 | -0.012779 |
|
||
| 3 1 1 2 | 1 15 2 1 | 16 60 | 6624 | -0.012988 |
|
||
| 4 1 2 2 | 1 1 1 1 | 46 46 | 5086 | -0.014058 |
|
||
| 4 1 2 2 | 3 9 1 1 | 48 54 | 5984 | -0.014058 |
|
||
| 4 1 2 2 | 1 11 1 1 | 46 56 | 6206 | -0.014058 |
|
||
| 1 1 3 2 | 20 9 1 1 | 73 54 | 6009 | 0.014058 |
|
||
| 7 1 5 2 | 1 9 2 1 | 97 54 | 6033 | 0.027561 |
|
||
| 7 1 5 2 | 2 9 2 1 | 98 54 | 6034 | 0.013591 |
|
||
| 3 6 1 5 | 1 1 2 2 | 16 97 | 10768 | -0.020309 |
|
||
| 3 6 1 5 | 1 1 3 2 | 31 97 | 10783 | -0.035727 |
|
||
| 3 6 1 5 | 1 2 2 2 | 16 98 | 10880 | -0.018143 |
|
||
| 3 6 1 5 | 1 2 3 2 | 31 98 | 10895 | -0.025603 |
|
||
| 4 6 2 5 | 1 1 1 2 | 46 97 | 10798 | -0.027561 |
|
||
| 4 6 2 5 | 1 2 1 2 | 46 98 | 10910 | -0.013591 |
|
||
| 4 1 1 1 | 8 13 3 2 | 24 40 | 15298 | -0.010616 |
|
||
| 4 1 1 1 | 3 5 1 3 | 3 59 | 16607 | -0.043975 |
|
||
| 4 1 1 1 | 4 5 1 3 | 4 59 | 16608 | -0.022112 |
|
||
| 4 1 1 1 | 5 5 1 3 | 5 59 | 16609 | -0.010617 |
|
||
| 4 1 1 1 | 7 5 1 3 | 7 59 | 16611 | -0.024006 |
|
||
| 4 1 1 1 | 2 6 3 3 | 18 60 | 16692 | 0.037063 |
|
||
| 4 1 1 1 | 3 6 3 3 | 19 60 | 16693 | -0.014880 |
|
||
| 4 1 1 1 | 4 6 3 3 | 20 60 | 16694 | 0.024903 |
|
||
| 4 1 1 1 | 7 6 3 3 | 23 60 | 16697 | 0.012771 |
|
||
| 3 1 2 1 | 15 13 1 2 | 39 40 | 15313 | 0.010616 |
|
||
| 3 1 2 1 | 6 5 1 3 | 30 59 | 16634 | -0.042421 |
|
||
| 3 1 2 1 | 7 5 1 3 | 31 59 | 16635 | 0.015357 |
|
||
| 3 1 2 1 | 8 5 1 3 | 32 59 | 16636 | -0.020044 |
|
||
| 2 1 3 1 | 10 4 1 3 | 49 58 | 16583 | 0.009513 |
|
||
| 2 1 3 1 | 6 5 1 3 | 45 59 | 16649 | -0.042421 |
|
||
| 2 1 3 1 | 7 5 1 3 | 46 59 | 16650 | 0.011390 |
|
||
| 2 1 3 1 | 8 5 1 3 | 47 59 | 16651 | -0.022045 |
|
||
| 4 2 1 2 | 7 14 2 1 | 15 95 | 19139 | 0.042421 |
|
||
| 4 2 1 2 | 8 14 2 1 | 16 95 | 19140 | -0.011390 |
|
||
| 4 2 1 2 | 1 14 3 1 | 17 95 | 19141 | 0.022045 |
|
||
| 4 2 1 2 | 3 15 1 1 | 3 96 | 19197 | -0.037063 |
|
||
| 4 2 1 2 | 4 15 1 1 | 4 96 | 19198 | 0.014880 |
|
||
| 4 2 1 2 | 5 15 1 1 | 5 96 | 19199 | -0.024903 |
|
||
| 4 2 1 2 | 8 15 1 1 | 8 96 | 19202 | -0.012771 |
|
||
| 3 2 2 2 | 10 13 1 1 | 34 94 | 19088 | -0.009513 |
|
||
| 3 2 2 2 | 6 14 1 1 | 30 95 | 19154 | 0.042421 |
|
||
| 3 2 2 2 | 7 14 1 1 | 31 95 | 19155 | -0.015357 |
|
||
| 3 2 2 2 | 8 14 1 1 | 32 95 | 19156 | 0.020044 |
|
||
| 8 2 5 2 | 4 13 1 1 | 58 94 | 19112 | 0.043975 |
|
||
| 8 2 5 2 | 5 13 1 1 | 59 94 | 19113 | 0.022112 |
|
||
| 8 2 5 2 | 6 13 1 1 | 60 94 | 19114 | -0.010617 |
|
||
| 8 2 5 2 | 8 13 1 1 | 62 94 | 19116 | 0.024006 |
|
||
| 8 6 2 1 | 1 1 1 3 | 49 33 | 27931 | 0.009973 |
|
||
| 3 6 5 1 | 1 1 2 2 | 100 17 | 26158 | -0.009862 |
|
||
| 3 6 5 1 | 1 2 2 2 | 100 18 | 26272 | -0.009912 |
|
||
| 3 6 5 1 | 1 1 2 3 | 100 33 | 27982 | -0.035894 |
|
||
| 3 6 5 1 | 1 2 2 3 | 100 34 | 28096 | -0.026614 |
|
||
| 7 5 1 2 | 1 9 3 1 | 33 57 | 30651 | -0.009973 |
|
||
| 3 5 5 2 | 1 9 2 1 | 100 57 | 30718 | -0.009045 |
|
||
| 7 2 1 5 | 1 1 2 2 | 17 100 | 35537 | 0.009862 |
|
||
| 7 2 1 5 | 2 1 2 2 | 18 100 | 35538 | 0.009912 |
|
||
| 7 2 1 5 | 1 1 3 2 | 33 100 | 35553 | 0.035894 |
|
||
| 7 2 1 5 | 2 1 3 2 | 34 100 | 35554 | 0.026614 |
|
||
| 8 2 2 5 | 1 1 1 2 | 49 100 | 35569 | 0.009045 |
|
||
| 3 2 5 5 | 2 1 2 2 | 101 100 | 35621 | -0.010982 |
|
||
| 3 2 5 5 | 1 2 2 2 | 100 101 | 35734 | 0.010982 |
|
||
| 8 5 1 1 | 7 5 2 3 | 15 61 | 41565 | 0.014194 |
|
||
| 8 5 1 1 | 8 5 2 3 | 16 61 | 41566 | 0.013299 |
|
||
| 7 5 2 1 | 7 5 1 3 | 31 61 | 41581 | 0.016440 |
|
||
| 7 5 2 1 | 8 5 1 3 | 32 61 | 41582 | 0.013299 |
|
||
| 8 6 1 2 | 7 15 2 1 | 15 99 | 44301 | -0.014194 |
|
||
| 8 6 1 2 | 8 15 2 1 | 16 99 | 44302 | -0.013299 |
|
||
| 4 6 5 2 | 7 14 2 1 | 71 98 | 44285 | -0.016440 |
|
||
| 4 6 5 2 | 8 14 2 1 | 72 98 | 44286 | -0.013299 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9900
|
||
|
||
Printed all single excitations greater than 0.195092
|
||
|
||
Printed all double excitations greater than 0.008807
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.7861 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 25.5536 %
|
||
|
||
Double Excitation Contribution : 74.4464 %
|
||
|
||
||T1||/||T2|| : 0.5859
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 3 | 17 | | 0.503006 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 5 5 | 1 1 2 2 | 97 97 | 10849 | 0.402351 |
|
||
| 7 6 1 1 | 1 1 3 3 | 33 33 | 27915 | -0.611027 |
|
||
| 7 6 1 1 | 2 1 3 3 | 34 33 | 27916 | -0.247752 |
|
||
| 7 6 1 1 | 1 2 3 3 | 33 34 | 28029 | -0.247752 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9545
|
||
|
||
Printed all single excitations greater than 0.101101
|
||
|
||
Printed all double excitations greater than 0.172565
|
||
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= 0.769308
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.765605 20.833165
|
||
2 0.769639 20.942947
|
||
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= 0.769639
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.765604 20.833155
|
||
2 0.769639 20.942937
|
||
|
||
Converged root to diff. 0.000000 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -108.393016879647320
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.8332 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.2469 %
|
||
|
||
Double Excitation Contribution : 4.7531 %
|
||
|
||
||T1||/||T2|| : 4.4765
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 40 | | 0.686291 |
|
||
| 3 2 | 1 1 | 25 | | 0.686291 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 3 5 1 3 | 3 59 | 16607 | -0.044231 |
|
||
| 3 1 2 1 | 6 5 1 3 | 30 59 | 16634 | -0.046699 |
|
||
| 2 1 3 1 | 6 5 1 3 | 45 59 | 16649 | -0.044955 |
|
||
| 4 2 1 2 | 7 14 2 1 | 15 95 | 19139 | -0.044955 |
|
||
| 3 2 2 2 | 6 14 1 1 | 30 95 | 19154 | -0.046699 |
|
||
| 8 2 5 2 | 4 13 1 1 | 58 94 | 19112 | -0.044231 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9769
|
||
|
||
Printed all single excitations greater than 0.195189
|
||
|
||
Printed all double excitations greater than 0.043603
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.9429 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.2269 %
|
||
|
||
Double Excitation Contribution : 4.7731 %
|
||
|
||
||T1||/||T2|| : 4.4666
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 40 | | -0.686407 |
|
||
| 3 2 | 1 1 | 25 | | 0.686407 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 3 3 | 32 31 | 3392 | -0.009788 |
|
||
| 3 2 1 1 | 1 2 3 3 | 31 32 | 3503 | 0.009788 |
|
||
| 4 2 2 1 | 3 1 1 2 | 48 16 | 1728 | -0.014200 |
|
||
| 4 2 2 1 | 7 1 1 2 | 52 16 | 1732 | -0.012980 |
|
||
| 4 2 2 1 | 1 1 1 3 | 46 31 | 3406 | -0.013624 |
|
||
| 4 2 2 1 | 3 1 1 3 | 48 31 | 3408 | -0.012724 |
|
||
| 1 2 3 1 | 20 1 1 2 | 73 16 | 1753 | 0.014202 |
|
||
| 1 2 3 1 | 21 1 1 2 | 74 16 | 1754 | 0.012977 |
|
||
| 1 2 3 1 | 20 1 1 3 | 73 31 | 3433 | 0.012724 |
|
||
| 7 2 5 1 | 1 1 2 2 | 97 16 | 1777 | 0.020243 |
|
||
| 7 2 5 1 | 2 1 2 2 | 98 16 | 1778 | 0.018103 |
|
||
| 7 2 5 1 | 1 1 2 3 | 97 31 | 3457 | 0.035179 |
|
||
| 7 2 5 1 | 2 1 2 3 | 98 31 | 3458 | 0.025324 |
|
||
| 3 1 1 2 | 1 1 2 1 | 16 46 | 5056 | -0.014202 |
|
||
| 3 1 1 2 | 1 1 3 1 | 31 46 | 5071 | -0.012724 |
|
||
| 3 1 1 2 | 1 2 2 1 | 16 47 | 5168 | -0.012977 |
|
||
| 3 1 1 2 | 1 9 3 1 | 31 54 | 5967 | 0.013624 |
|
||
| 3 1 1 2 | 1 11 2 1 | 16 56 | 6176 | -0.014200 |
|
||
| 3 1 1 2 | 1 11 3 1 | 31 56 | 6191 | -0.012724 |
|
||
| 3 1 1 2 | 1 15 2 1 | 16 60 | 6624 | -0.012980 |
|
||
| 4 1 2 2 | 1 1 1 1 | 46 46 | 5086 | -0.013988 |
|
||
| 4 1 2 2 | 3 9 1 1 | 48 54 | 5984 | -0.013988 |
|
||
| 4 1 2 2 | 1 11 1 1 | 46 56 | 6206 | -0.013988 |
|
||
| 1 1 3 2 | 20 9 1 1 | 73 54 | 6009 | 0.013988 |
|
||
| 7 1 5 2 | 1 9 2 1 | 97 54 | 6033 | 0.027215 |
|
||
| 7 1 5 2 | 2 9 2 1 | 98 54 | 6034 | 0.013472 |
|
||
| 3 6 1 5 | 1 1 2 2 | 16 97 | 10768 | -0.020243 |
|
||
| 3 6 1 5 | 1 1 3 2 | 31 97 | 10783 | -0.035179 |
|
||
| 3 6 1 5 | 1 2 2 2 | 16 98 | 10880 | -0.018103 |
|
||
| 3 6 1 5 | 1 2 3 2 | 31 98 | 10895 | -0.025324 |
|
||
| 4 6 2 5 | 1 1 1 2 | 46 97 | 10798 | -0.027215 |
|
||
| 4 6 2 5 | 1 2 1 2 | 46 98 | 10910 | -0.013472 |
|
||
| 4 1 1 1 | 8 13 3 2 | 24 40 | 15298 | -0.010555 |
|
||
| 4 1 1 1 | 3 5 1 3 | 3 59 | 16607 | -0.043425 |
|
||
| 4 1 1 1 | 4 5 1 3 | 4 59 | 16608 | -0.021830 |
|
||
| 4 1 1 1 | 5 5 1 3 | 5 59 | 16609 | -0.010555 |
|
||
| 4 1 1 1 | 7 5 1 3 | 7 59 | 16611 | -0.023918 |
|
||
| 4 1 1 1 | 2 6 3 3 | 18 60 | 16692 | 0.036640 |
|
||
| 4 1 1 1 | 3 6 3 3 | 19 60 | 16693 | -0.014793 |
|
||
| 4 1 1 1 | 4 6 3 3 | 20 60 | 16694 | 0.024792 |
|
||
| 4 1 1 1 | 7 6 3 3 | 23 60 | 16697 | 0.012750 |
|
||
| 3 1 2 1 | 15 13 1 2 | 39 40 | 15313 | 0.010555 |
|
||
| 3 1 2 1 | 6 5 1 3 | 30 59 | 16634 | -0.041989 |
|
||
| 3 1 2 1 | 7 5 1 3 | 31 59 | 16635 | 0.015311 |
|
||
| 3 1 2 1 | 8 5 1 3 | 32 59 | 16636 | -0.019970 |
|
||
| 2 1 3 1 | 10 4 1 3 | 49 58 | 16583 | 0.009496 |
|
||
| 2 1 3 1 | 6 5 1 3 | 45 59 | 16649 | -0.041989 |
|
||
| 2 1 3 1 | 7 5 1 3 | 46 59 | 16650 | 0.011355 |
|
||
| 2 1 3 1 | 8 5 1 3 | 47 59 | 16651 | -0.021959 |
|
||
| 4 2 1 2 | 7 14 2 1 | 15 95 | 19139 | 0.041989 |
|
||
| 4 2 1 2 | 8 14 2 1 | 16 95 | 19140 | -0.011355 |
|
||
| 4 2 1 2 | 1 14 3 1 | 17 95 | 19141 | 0.021959 |
|
||
| 4 2 1 2 | 3 15 1 1 | 3 96 | 19197 | -0.036640 |
|
||
| 4 2 1 2 | 4 15 1 1 | 4 96 | 19198 | 0.014793 |
|
||
| 4 2 1 2 | 5 15 1 1 | 5 96 | 19199 | -0.024792 |
|
||
| 4 2 1 2 | 8 15 1 1 | 8 96 | 19202 | -0.012750 |
|
||
| 3 2 2 2 | 10 13 1 1 | 34 94 | 19088 | -0.009496 |
|
||
| 3 2 2 2 | 6 14 1 1 | 30 95 | 19154 | 0.041989 |
|
||
| 3 2 2 2 | 7 14 1 1 | 31 95 | 19155 | -0.015311 |
|
||
| 3 2 2 2 | 8 14 1 1 | 32 95 | 19156 | 0.019970 |
|
||
| 8 2 5 2 | 4 13 1 1 | 58 94 | 19112 | 0.043425 |
|
||
| 8 2 5 2 | 5 13 1 1 | 59 94 | 19113 | 0.021830 |
|
||
| 8 2 5 2 | 6 13 1 1 | 60 94 | 19114 | -0.010555 |
|
||
| 8 2 5 2 | 8 13 1 1 | 62 94 | 19116 | 0.023918 |
|
||
| 8 6 2 1 | 1 1 1 3 | 49 33 | 27931 | 0.009881 |
|
||
| 3 6 5 1 | 1 1 2 2 | 100 17 | 26158 | -0.009848 |
|
||
| 3 6 5 1 | 1 2 2 2 | 100 18 | 26272 | -0.009895 |
|
||
| 3 6 5 1 | 1 1 2 3 | 100 33 | 27982 | -0.035313 |
|
||
| 3 6 5 1 | 1 2 2 3 | 100 34 | 28096 | -0.026301 |
|
||
| 7 5 1 2 | 1 9 3 1 | 33 57 | 30651 | -0.009881 |
|
||
| 3 5 5 2 | 1 9 2 1 | 100 57 | 30718 | -0.009029 |
|
||
| 7 2 1 5 | 1 1 2 2 | 17 100 | 35537 | 0.009848 |
|
||
| 7 2 1 5 | 2 1 2 2 | 18 100 | 35538 | 0.009895 |
|
||
| 7 2 1 5 | 1 1 3 2 | 33 100 | 35553 | 0.035313 |
|
||
| 7 2 1 5 | 2 1 3 2 | 34 100 | 35554 | 0.026301 |
|
||
| 8 2 2 5 | 1 1 1 2 | 49 100 | 35569 | 0.009029 |
|
||
| 3 2 5 5 | 2 1 2 2 | 101 100 | 35621 | -0.010955 |
|
||
| 3 2 5 5 | 1 2 2 2 | 100 101 | 35734 | 0.010955 |
|
||
| 8 5 1 1 | 7 5 2 3 | 15 61 | 41565 | 0.014117 |
|
||
| 8 5 1 1 | 8 5 2 3 | 16 61 | 41566 | 0.013258 |
|
||
| 7 5 2 1 | 7 5 1 3 | 31 61 | 41581 | 0.016332 |
|
||
| 7 5 2 1 | 8 5 1 3 | 32 61 | 41582 | 0.013258 |
|
||
| 8 6 1 2 | 7 15 2 1 | 15 99 | 44301 | -0.014117 |
|
||
| 8 6 1 2 | 8 15 2 1 | 16 99 | 44302 | -0.013258 |
|
||
| 4 6 5 2 | 7 14 2 1 | 71 98 | 44285 | -0.016332 |
|
||
| 4 6 5 2 | 8 14 2 1 | 72 98 | 44286 | -0.013258 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9900
|
||
|
||
Printed all single excitations greater than 0.195169
|
||
|
||
Printed all double excitations greater than 0.008739
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.765604
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.765609 20.833273
|
||
|
||
Converged root to diff. -0.000004 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -108.397046951390607
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.8333 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.2469 %
|
||
|
||
Double Excitation Contribution : 4.7531 %
|
||
|
||
||T1||/||T2|| : 4.4765
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 40 | | 0.686291 |
|
||
| 3 2 | 1 1 | 25 | | 0.686291 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 3 5 1 3 | 3 59 | 16607 | -0.044231 |
|
||
| 3 1 2 1 | 6 5 1 3 | 30 59 | 16634 | -0.046699 |
|
||
| 2 1 3 1 | 6 5 1 3 | 45 59 | 16649 | -0.044955 |
|
||
| 4 2 1 2 | 7 14 2 1 | 15 95 | 19139 | -0.044955 |
|
||
| 3 2 2 2 | 6 14 1 1 | 30 95 | 19154 | -0.046699 |
|
||
| 8 2 5 2 | 4 13 1 1 | 58 94 | 19112 | -0.044231 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9769
|
||
|
||
Printed all single excitations greater than 0.195189
|
||
|
||
Printed all double excitations greater than 0.043603
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 99010
|
||
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= 0.979165
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.7574009617 20.6099285698
|
||
2 0.7703350734 20.9618836517
|
||
3 0.9382535092 25.5311767265
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -108.405254705837848
|
||
@@ 4 2 -108.392320594175828
|
||
@@ 4 3 -108.224402158291070
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.6099 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5443 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3213 % / 1.1344 %
|
||
|
||
||T1||/||T2|| : 8.2277
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 40 | | 0.696582 |
|
||
| 3 2 | 1 1 | 25 | | 0.696582 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 2 2 1 | 3 1 1 2 | 48 16 | (-) 1728 | 0.006156 |
|
||
| 4 2 2 1 | 7 1 1 2 | 52 16 | (-) 1732 | 0.005756 |
|
||
| 1 2 3 1 | 20 1 1 2 | 73 16 | (-) 1753 | -0.007249 |
|
||
| 1 2 3 1 | 21 1 1 2 | 74 16 | (-) 1754 | -0.006522 |
|
||
| 1 2 3 1 | 20 1 1 3 | 73 31 | (-) 3433 | -0.006365 |
|
||
| 7 2 5 1 | 1 1 2 2 | 97 16 | (+) 1777 | 0.005033 |
|
||
| 7 2 5 1 | 1 1 2 2 | 97 16 | (-) 1777 | -0.009758 |
|
||
| 7 2 5 1 | 2 1 2 2 | 98 16 | (-) 1778 | -0.008902 |
|
||
| 7 2 5 1 | 1 1 2 3 | 97 31 | (-) 3457 | -0.016462 |
|
||
| 7 2 5 1 | 2 1 2 3 | 98 31 | (-) 3458 | -0.012058 |
|
||
| 3 1 1 2 | 1 1 2 1 | 16 46 | (-) 5056 | 0.007249 |
|
||
| 3 1 1 2 | 1 1 3 1 | 31 46 | (-) 5071 | 0.006365 |
|
||
| 3 1 1 2 | 1 2 2 1 | 16 47 | (-) 5168 | 0.006522 |
|
||
| 3 1 1 2 | 1 11 2 1 | 16 56 | (-) 6176 | 0.006156 |
|
||
| 3 1 1 2 | 1 15 2 1 | 16 60 | (-) 6624 | 0.005756 |
|
||
| 4 1 2 2 | 3 9 1 1 | 48 54 | (-) 5984 | -0.007398 |
|
||
| 4 1 2 2 | 1 11 1 1 | 46 56 | (+) 6206 | -0.008174 |
|
||
| 4 1 2 2 | 1 11 1 1 | 46 56 | (-) 6206 | -0.007398 |
|
||
| 7 1 5 2 | 1 9 2 1 | 97 54 | (+) 6033 | -0.010305 |
|
||
| 7 1 5 2 | 1 9 2 1 | 97 54 | (-) 6033 | 0.014088 |
|
||
| 7 1 5 2 | 2 9 2 1 | 98 54 | (-) 6034 | 0.006642 |
|
||
| 7 1 5 2 | 1 10 2 1 | 97 55 | (+) 6145 | 0.005792 |
|
||
| 3 6 1 5 | 1 1 2 2 | 16 97 | (+) 10768 | 0.005033 |
|
||
| 3 6 1 5 | 1 1 2 2 | 16 97 | (-) 10768 | 0.009758 |
|
||
| 3 6 1 5 | 1 1 3 2 | 31 97 | (-) 10783 | 0.016462 |
|
||
| 3 6 1 5 | 1 2 2 2 | 16 98 | (-) 10880 | 0.008902 |
|
||
| 3 6 1 5 | 1 2 3 2 | 31 98 | (-) 10895 | 0.012058 |
|
||
| 4 6 2 5 | 1 1 1 2 | 46 97 | (+) 10798 | -0.010305 |
|
||
| 4 6 2 5 | 1 1 1 2 | 46 97 | (-) 10798 | -0.014088 |
|
||
| 4 6 2 5 | 2 1 1 2 | 47 97 | (+) 10799 | 0.005792 |
|
||
| 4 6 2 5 | 1 2 1 2 | 46 98 | (-) 10910 | -0.006642 |
|
||
| 4 1 1 1 | 3 5 1 3 | 3 59 | (+) 16607 | -0.015262 |
|
||
| 4 1 1 1 | 3 5 1 3 | 3 59 | (-) 16607 | 0.022950 |
|
||
| 4 1 1 1 | 4 5 1 3 | 4 59 | (+) 16608 | -0.010342 |
|
||
| 4 1 1 1 | 4 5 1 3 | 4 59 | (-) 16608 | 0.011069 |
|
||
| 4 1 1 1 | 5 5 1 3 | 5 59 | (-) 16609 | 0.005466 |
|
||
| 4 1 1 1 | 7 5 1 3 | 7 59 | (+) 16611 | -0.009952 |
|
||
| 4 1 1 1 | 7 5 1 3 | 7 59 | (-) 16611 | 0.012268 |
|
||
| 4 1 1 1 | 2 6 3 3 | 18 60 | (+) 16692 | 0.014259 |
|
||
| 4 1 1 1 | 2 6 3 3 | 18 60 | (-) 16692 | -0.018979 |
|
||
| 4 1 1 1 | 3 6 3 3 | 19 60 | (+) 16693 | -0.006056 |
|
||
| 4 1 1 1 | 3 6 3 3 | 19 60 | (-) 16693 | 0.007759 |
|
||
| 4 1 1 1 | 4 6 3 3 | 20 60 | (+) 16694 | 0.008447 |
|
||
| 4 1 1 1 | 4 6 3 3 | 20 60 | (-) 16694 | -0.012629 |
|
||
| 4 1 1 1 | 7 6 3 3 | 23 60 | (-) 16697 | -0.006468 |
|
||
| 3 1 2 1 | 6 5 1 3 | 30 59 | (-) 16634 | 0.020035 |
|
||
| 3 1 2 1 | 7 5 1 3 | 31 59 | (-) 16635 | -0.008063 |
|
||
| 3 1 2 1 | 8 5 1 3 | 32 59 | (-) 16636 | 0.010189 |
|
||
| 2 1 3 1 | 10 4 1 3 | 49 58 | (+) 16583 | 0.006718 |
|
||
| 2 1 3 1 | 10 4 1 3 | 49 58 | (-) 16583 | -0.004866 |
|
||
| 2 1 3 1 | 6 5 1 3 | 45 59 | (-) 16649 | 0.018553 |
|
||
| 2 1 3 1 | 7 5 1 3 | 46 59 | (+) 16650 | 0.005060 |
|
||
| 2 1 3 1 | 7 5 1 3 | 46 59 | (-) 16650 | -0.005615 |
|
||
| 2 1 3 1 | 8 5 1 3 | 47 59 | (+) 16651 | -0.010555 |
|
||
| 2 1 3 1 | 8 5 1 3 | 47 59 | (-) 16651 | 0.010876 |
|
||
| 4 2 1 2 | 7 14 2 1 | 15 95 | (-) 19139 | 0.018553 |
|
||
| 4 2 1 2 | 8 14 2 1 | 16 95 | (-) 19140 | -0.005615 |
|
||
| 4 2 1 2 | 1 14 3 1 | 17 95 | (-) 19141 | 0.010876 |
|
||
| 4 2 1 2 | 3 15 1 1 | 3 96 | (+) 19197 | 0.014259 |
|
||
| 4 2 1 2 | 3 15 1 1 | 3 96 | (-) 19197 | -0.018979 |
|
||
| 4 2 1 2 | 4 15 1 1 | 4 96 | (+) 19198 | -0.006056 |
|
||
| 4 2 1 2 | 4 15 1 1 | 4 96 | (-) 19198 | 0.007759 |
|
||
| 4 2 1 2 | 5 15 1 1 | 5 96 | (+) 19199 | 0.008447 |
|
||
| 4 2 1 2 | 5 15 1 1 | 5 96 | (-) 19199 | -0.012629 |
|
||
| 4 2 1 2 | 8 15 1 1 | 8 96 | (-) 19202 | -0.006468 |
|
||
| 3 2 2 2 | 10 13 1 1 | 34 94 | (+) 19088 | 0.006718 |
|
||
| 3 2 2 2 | 10 13 1 1 | 34 94 | (-) 19088 | -0.004866 |
|
||
| 3 2 2 2 | 6 14 1 1 | 30 95 | (-) 19154 | 0.020035 |
|
||
| 3 2 2 2 | 7 14 1 1 | 31 95 | (-) 19155 | -0.008063 |
|
||
| 3 2 2 2 | 8 14 1 1 | 32 95 | (-) 19156 | 0.010189 |
|
||
| 8 2 5 2 | 4 13 1 1 | 58 94 | (+) 19112 | -0.015262 |
|
||
| 8 2 5 2 | 4 13 1 1 | 58 94 | (-) 19112 | 0.022950 |
|
||
| 8 2 5 2 | 5 13 1 1 | 59 94 | (+) 19113 | -0.010342 |
|
||
| 8 2 5 2 | 5 13 1 1 | 59 94 | (-) 19113 | 0.011069 |
|
||
| 8 2 5 2 | 6 13 1 1 | 60 94 | (-) 19114 | -0.005466 |
|
||
| 8 2 5 2 | 8 13 1 1 | 62 94 | (+) 19116 | -0.009952 |
|
||
| 8 2 5 2 | 8 13 1 1 | 62 94 | (-) 19116 | 0.012268 |
|
||
| 2 3 3 3 | 3 1 1 1 | 42 97 | (+) 19306 | -0.005060 |
|
||
| 8 3 5 3 | 7 3 2 1 | 69 99 | (+) 19473 | 0.010555 |
|
||
| 8 6 2 1 | 1 1 1 3 | 49 33 | (-) 27931 | 0.005559 |
|
||
| 3 6 5 1 | 1 1 2 2 | 100 17 | (-) 26158 | 0.004962 |
|
||
| 3 6 5 1 | 1 2 2 2 | 100 18 | (-) 26272 | 0.004923 |
|
||
| 3 6 5 1 | 1 1 2 3 | 100 33 | (-) 27982 | 0.017468 |
|
||
| 3 6 5 1 | 1 2 2 3 | 100 34 | (-) 28096 | 0.012937 |
|
||
| 7 5 1 2 | 1 9 3 1 | 33 57 | (-) 30651 | -0.005559 |
|
||
| 7 2 1 5 | 1 1 2 2 | 17 100 | (-) 35537 | -0.004962 |
|
||
| 7 2 1 5 | 2 1 2 2 | 18 100 | (-) 35538 | -0.004923 |
|
||
| 7 2 1 5 | 1 1 3 2 | 33 100 | (-) 35553 | -0.017468 |
|
||
| 7 2 1 5 | 2 1 3 2 | 34 100 | (-) 35554 | -0.012937 |
|
||
| 3 2 5 5 | 2 1 2 2 | 101 100 | (-) 35621 | 0.005348 |
|
||
| 3 2 5 5 | 1 2 2 2 | 100 101 | (-) 35734 | -0.005348 |
|
||
| 8 5 1 1 | 6 3 1 3 | 6 59 | (+) 41412 | -0.006173 |
|
||
| 8 5 1 1 | 7 5 2 3 | 15 61 | (-) 41565 | -0.005767 |
|
||
| 7 5 2 1 | 9 2 1 3 | 33 58 | (-) 41367 | -0.005028 |
|
||
| 7 5 2 1 | 7 5 1 3 | 31 61 | (-) 41581 | -0.008945 |
|
||
| 7 5 2 1 | 8 5 1 3 | 32 61 | (-) 41582 | -0.006914 |
|
||
| 6 5 3 1 | 8 3 1 3 | 48 59 | (-) 41454 | 0.004950 |
|
||
| 8 6 1 2 | 1 12 3 1 | 17 96 | (-) 44087 | -0.005028 |
|
||
| 8 6 1 2 | 7 15 2 1 | 15 99 | (-) 44301 | -0.005767 |
|
||
| 7 6 2 2 | 8 13 1 1 | 32 97 | (-) 44174 | 0.004950 |
|
||
| 4 6 5 2 | 7 14 2 1 | 71 98 | (+) 44285 | 0.006173 |
|
||
| 4 6 5 2 | 7 14 2 1 | 71 98 | (-) 44285 | -0.008945 |
|
||
| 4 6 5 2 | 8 14 2 1 | 72 98 | (-) 44286 | -0.006914 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9908
|
||
|
||
|
||
Printed all single excitations greater than 0.198539
|
||
|
||
|
||
Printed all double excitations greater than 0.004826
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.9619 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4242 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3368 % / 1.2390 %
|
||
|
||
||T1||/||T2|| : 7.9031
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 40 | | -0.697916 |
|
||
| 3 2 | 1 1 | 25 | | 0.697916 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 2 2 | 16 16 | (-) 1696 | 0.006099 |
|
||
| 4 2 2 1 | 3 1 1 2 | 48 16 | (-) 1728 | 0.006333 |
|
||
| 4 2 2 1 | 7 1 1 2 | 52 16 | (-) 1732 | 0.005899 |
|
||
| 1 2 3 1 | 20 1 1 2 | 73 16 | (-) 1753 | -0.006334 |
|
||
| 1 2 3 1 | 21 1 1 2 | 74 16 | (-) 1754 | -0.005897 |
|
||
| 7 2 5 1 | 1 1 2 2 | 97 16 | (+) 1777 | 0.005514 |
|
||
| 7 2 5 1 | 1 1 2 2 | 97 16 | (-) 1777 | -0.010381 |
|
||
| 7 2 5 1 | 2 1 2 2 | 98 16 | (-) 1778 | -0.009259 |
|
||
| 7 2 5 1 | 1 1 2 3 | 97 31 | (-) 3457 | -0.017657 |
|
||
| 7 2 5 1 | 2 1 2 3 | 98 31 | (-) 3458 | -0.012938 |
|
||
| 3 1 1 2 | 1 1 2 1 | 16 46 | (-) 5056 | -0.006334 |
|
||
| 3 1 1 2 | 1 2 2 1 | 16 47 | (-) 5168 | -0.005897 |
|
||
| 3 1 1 2 | 1 11 2 1 | 16 56 | (-) 6176 | -0.006333 |
|
||
| 3 1 1 2 | 1 15 2 1 | 16 60 | (-) 6624 | -0.005899 |
|
||
| 4 1 2 2 | 1 9 1 1 | 46 54 | (-) 5982 | -0.007031 |
|
||
| 4 1 2 2 | 3 11 1 1 | 48 56 | (-) 6208 | -0.006073 |
|
||
| 4 1 2 2 | 1 12 1 1 | 46 57 | (+) 6318 | 0.006069 |
|
||
| 1 1 3 2 | 20 1 1 1 | 73 46 | (-) 5113 | 0.006072 |
|
||
| 7 1 5 2 | 1 9 2 1 | 97 54 | (+) 6033 | 0.011160 |
|
||
| 7 1 5 2 | 1 9 2 1 | 97 54 | (-) 6033 | -0.014759 |
|
||
| 7 1 5 2 | 2 9 2 1 | 98 54 | (-) 6034 | -0.006984 |
|
||
| 7 1 5 2 | 1 10 2 1 | 97 55 | (+) 6145 | -0.005865 |
|
||
| 3 6 1 5 | 1 1 2 2 | 16 97 | (+) 10768 | -0.005514 |
|
||
| 3 6 1 5 | 1 1 2 2 | 16 97 | (-) 10768 | -0.010381 |
|
||
| 3 6 1 5 | 1 1 3 2 | 31 97 | (-) 10783 | -0.017657 |
|
||
| 3 6 1 5 | 1 2 2 2 | 16 98 | (-) 10880 | -0.009259 |
|
||
| 3 6 1 5 | 1 2 3 2 | 31 98 | (-) 10895 | -0.012938 |
|
||
| 4 6 2 5 | 1 1 1 2 | 46 97 | (+) 10798 | -0.011160 |
|
||
| 4 6 2 5 | 1 1 1 2 | 46 97 | (-) 10798 | -0.014759 |
|
||
| 4 6 2 5 | 2 1 1 2 | 47 97 | (+) 10799 | 0.005865 |
|
||
| 4 6 2 5 | 1 2 1 2 | 46 98 | (-) 10910 | -0.006984 |
|
||
| 4 1 1 1 | 8 13 3 2 | 24 40 | (-) 15298 | -0.005509 |
|
||
| 4 1 1 1 | 3 5 1 3 | 3 59 | (+) 16607 | -0.015308 |
|
||
| 4 1 1 1 | 3 5 1 3 | 3 59 | (-) 16607 | 0.023256 |
|
||
| 4 1 1 1 | 4 5 1 3 | 4 59 | (+) 16608 | -0.010182 |
|
||
| 4 1 1 1 | 4 5 1 3 | 4 59 | (-) 16608 | 0.011049 |
|
||
| 4 1 1 1 | 5 5 1 3 | 5 59 | (-) 16609 | 0.005510 |
|
||
| 4 1 1 1 | 7 5 1 3 | 7 59 | (+) 16611 | -0.009961 |
|
||
| 4 1 1 1 | 7 5 1 3 | 7 59 | (-) 16611 | 0.012279 |
|
||
| 4 1 1 1 | 2 6 3 3 | 18 60 | (+) 16692 | 0.014234 |
|
||
| 4 1 1 1 | 2 6 3 3 | 18 60 | (-) 16692 | -0.019106 |
|
||
| 4 1 1 1 | 3 6 3 3 | 19 60 | (+) 16693 | -0.006035 |
|
||
| 4 1 1 1 | 3 6 3 3 | 19 60 | (-) 16693 | 0.007774 |
|
||
| 4 1 1 1 | 4 6 3 3 | 20 60 | (+) 16694 | 0.008417 |
|
||
| 4 1 1 1 | 4 6 3 3 | 20 60 | (-) 16694 | -0.012713 |
|
||
| 4 1 1 1 | 7 6 3 3 | 23 60 | (-) 16697 | -0.006521 |
|
||
| 3 1 2 1 | 15 13 1 2 | 39 40 | (-) 15313 | 0.005509 |
|
||
| 3 1 2 1 | 6 5 1 3 | 30 59 | (-) 16634 | 0.022473 |
|
||
| 3 1 2 1 | 7 5 1 3 | 31 59 | (-) 16635 | -0.008238 |
|
||
| 3 1 2 1 | 8 5 1 3 | 32 59 | (-) 16636 | 0.010453 |
|
||
| 2 1 3 1 | 10 4 1 3 | 49 58 | (+) 16583 | 0.006833 |
|
||
| 2 1 3 1 | 6 5 1 3 | 45 59 | (-) 16649 | 0.020078 |
|
||
| 2 1 3 1 | 7 5 1 3 | 46 59 | (+) 16650 | 0.005162 |
|
||
| 2 1 3 1 | 7 5 1 3 | 46 59 | (-) 16650 | -0.005431 |
|
||
| 2 1 3 1 | 8 5 1 3 | 47 59 | (+) 16651 | -0.011912 |
|
||
| 2 1 3 1 | 8 5 1 3 | 47 59 | (-) 16651 | 0.010964 |
|
||
| 4 2 1 2 | 7 14 2 1 | 15 95 | (-) 19139 | -0.020078 |
|
||
| 4 2 1 2 | 8 14 2 1 | 16 95 | (-) 19140 | 0.005431 |
|
||
| 4 2 1 2 | 1 14 3 1 | 17 95 | (-) 19141 | -0.010964 |
|
||
| 4 2 1 2 | 3 15 1 1 | 3 96 | (+) 19197 | -0.014234 |
|
||
| 4 2 1 2 | 3 15 1 1 | 3 96 | (-) 19197 | 0.019106 |
|
||
| 4 2 1 2 | 4 15 1 1 | 4 96 | (+) 19198 | 0.006035 |
|
||
| 4 2 1 2 | 4 15 1 1 | 4 96 | (-) 19198 | -0.007774 |
|
||
| 4 2 1 2 | 5 15 1 1 | 5 96 | (+) 19199 | -0.008417 |
|
||
| 4 2 1 2 | 5 15 1 1 | 5 96 | (-) 19199 | 0.012713 |
|
||
| 4 2 1 2 | 8 15 1 1 | 8 96 | (-) 19202 | 0.006521 |
|
||
| 3 2 2 2 | 10 13 1 1 | 34 94 | (+) 19088 | -0.006833 |
|
||
| 3 2 2 2 | 6 14 1 1 | 30 95 | (-) 19154 | -0.022473 |
|
||
| 3 2 2 2 | 7 14 1 1 | 31 95 | (-) 19155 | 0.008238 |
|
||
| 3 2 2 2 | 8 14 1 1 | 32 95 | (-) 19156 | -0.010453 |
|
||
| 8 2 5 2 | 4 13 1 1 | 58 94 | (+) 19112 | 0.015308 |
|
||
| 8 2 5 2 | 4 13 1 1 | 58 94 | (-) 19112 | -0.023256 |
|
||
| 8 2 5 2 | 5 13 1 1 | 59 94 | (+) 19113 | 0.010182 |
|
||
| 8 2 5 2 | 5 13 1 1 | 59 94 | (-) 19113 | -0.011049 |
|
||
| 8 2 5 2 | 6 13 1 1 | 60 94 | (-) 19114 | 0.005510 |
|
||
| 8 2 5 2 | 8 13 1 1 | 62 94 | (+) 19116 | 0.009961 |
|
||
| 8 2 5 2 | 8 13 1 1 | 62 94 | (-) 19116 | -0.012279 |
|
||
| 2 3 3 3 | 3 1 1 1 | 42 97 | (+) 19306 | 0.005162 |
|
||
| 8 3 5 3 | 7 3 2 1 | 69 99 | (+) 19473 | -0.011912 |
|
||
| 8 6 2 1 | 1 1 1 3 | 49 33 | (-) 27931 | 0.005632 |
|
||
| 3 6 5 1 | 1 1 2 3 | 100 33 | (-) 27982 | -0.017745 |
|
||
| 3 6 5 1 | 1 2 2 3 | 100 34 | (-) 28096 | -0.013439 |
|
||
| 7 5 1 2 | 1 9 3 1 | 33 57 | (-) 30651 | 0.005632 |
|
||
| 7 2 1 5 | 1 1 3 2 | 33 100 | (-) 35553 | -0.017745 |
|
||
| 7 2 1 5 | 2 1 3 2 | 34 100 | (-) 35554 | -0.013439 |
|
||
| 3 2 5 5 | 2 1 2 2 | 101 100 | (-) 35621 | 0.005405 |
|
||
| 3 2 5 5 | 1 2 2 2 | 100 101 | (-) 35734 | 0.005405 |
|
||
| 8 5 1 1 | 6 3 1 3 | 6 59 | (+) 41412 | -0.007167 |
|
||
| 8 5 1 1 | 7 5 2 3 | 15 61 | (-) 41565 | -0.005439 |
|
||
| 7 5 2 1 | 7 5 1 3 | 31 61 | (-) 41581 | -0.009757 |
|
||
| 7 5 2 1 | 8 5 1 3 | 32 61 | (-) 41582 | -0.008707 |
|
||
| 8 6 1 2 | 7 15 2 1 | 15 99 | (-) 44301 | 0.005439 |
|
||
| 4 6 5 2 | 7 14 2 1 | 71 98 | (+) 44285 | -0.007167 |
|
||
| 4 6 5 2 | 7 14 2 1 | 71 98 | (-) 44285 | 0.009757 |
|
||
| 4 6 5 2 | 8 14 2 1 | 72 98 | (-) 44286 | 0.008707 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9929
|
||
|
||
|
||
Printed all single excitations greater than 0.198418
|
||
|
||
|
||
Printed all double excitations greater than 0.005021
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.5312 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0094 %
|
||
|
||
Double Excitation Contribution (+/-): 0.8674 % / 99.1232 %
|
||
|
||
||T1||/||T2|| : 0.0097
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 40 | | -0.006815 |
|
||
| 3 2 | 1 1 | 25 | | 0.006815 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 5 5 | 1 1 2 2 | 97 97 | (-) 10849 | -0.479641 |
|
||
| 7 6 1 1 | 1 1 3 3 | 33 33 | (-) 27915 | 0.699372 |
|
||
| 7 6 1 1 | 2 1 3 3 | 34 33 | (-) 27916 | 0.289975 |
|
||
| 7 6 1 1 | 1 2 3 3 | 33 34 | (-) 28029 | 0.289975 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9420
|
||
|
||
|
||
Printed all single excitations greater than 0.001943
|
||
|
||
|
||
Printed all double excitations greater than 0.199991
|
||
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= 0.938254
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.757470 20.611814
|
||
2 0.770412 20.963976
|
||
3 0.939413 25.562727
|
||
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= 0.939413
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.757471 20.611827
|
||
2 0.770412 20.963990
|
||
3 0.939381 25.561846
|
||
|
||
Converged root to diff. 0.000032 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -108.223275101412938
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.6118 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5500 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3199 % / 1.1300 %
|
||
|
||
||T1||/||T2|| : 8.2441
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 40 | | 0.696601 |
|
||
| 3 2 | 1 1 | 25 | | 0.696601 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 2 2 1 | 3 1 1 2 | 48 16 | (-) 1728 | 0.006151 |
|
||
| 4 2 2 1 | 7 1 1 2 | 52 16 | (-) 1732 | 0.005755 |
|
||
| 1 2 3 1 | 20 1 1 2 | 73 16 | (-) 1753 | -0.007243 |
|
||
| 1 2 3 1 | 21 1 1 2 | 74 16 | (-) 1754 | -0.006521 |
|
||
| 1 2 3 1 | 20 1 1 3 | 73 31 | (-) 3433 | -0.006357 |
|
||
| 7 2 5 1 | 1 1 2 2 | 97 16 | (+) 1777 | 0.005026 |
|
||
| 7 2 5 1 | 1 1 2 2 | 97 16 | (-) 1777 | -0.009750 |
|
||
| 7 2 5 1 | 2 1 2 2 | 98 16 | (-) 1778 | -0.008897 |
|
||
| 7 2 5 1 | 1 1 2 3 | 97 31 | (-) 3457 | -0.016397 |
|
||
| 7 2 5 1 | 2 1 2 3 | 98 31 | (-) 3458 | -0.012027 |
|
||
| 3 1 1 2 | 1 1 2 1 | 16 46 | (-) 5056 | 0.007243 |
|
||
| 3 1 1 2 | 1 1 3 1 | 31 46 | (-) 5071 | 0.006357 |
|
||
| 3 1 1 2 | 1 2 2 1 | 16 47 | (-) 5168 | 0.006521 |
|
||
| 3 1 1 2 | 1 11 2 1 | 16 56 | (-) 6176 | 0.006151 |
|
||
| 3 1 1 2 | 1 15 2 1 | 16 60 | (-) 6624 | 0.005755 |
|
||
| 4 1 2 2 | 3 9 1 1 | 48 54 | (-) 5984 | -0.007385 |
|
||
| 4 1 2 2 | 1 11 1 1 | 46 56 | (+) 6206 | -0.008156 |
|
||
| 4 1 2 2 | 1 11 1 1 | 46 56 | (-) 6206 | -0.007385 |
|
||
| 7 1 5 2 | 1 9 2 1 | 97 54 | (+) 6033 | -0.010263 |
|
||
| 7 1 5 2 | 1 9 2 1 | 97 54 | (-) 6033 | 0.014052 |
|
||
| 7 1 5 2 | 2 9 2 1 | 98 54 | (-) 6034 | 0.006631 |
|
||
| 7 1 5 2 | 1 10 2 1 | 97 55 | (+) 6145 | 0.005773 |
|
||
| 3 6 1 5 | 1 1 2 2 | 16 97 | (+) 10768 | 0.005026 |
|
||
| 3 6 1 5 | 1 1 2 2 | 16 97 | (-) 10768 | 0.009750 |
|
||
| 3 6 1 5 | 1 1 3 2 | 31 97 | (-) 10783 | 0.016397 |
|
||
| 3 6 1 5 | 1 2 2 2 | 16 98 | (-) 10880 | 0.008897 |
|
||
| 3 6 1 5 | 1 2 3 2 | 31 98 | (-) 10895 | 0.012027 |
|
||
| 4 6 2 5 | 1 1 1 2 | 46 97 | (+) 10798 | -0.010263 |
|
||
| 4 6 2 5 | 1 1 1 2 | 46 97 | (-) 10798 | -0.014052 |
|
||
| 4 6 2 5 | 2 1 1 2 | 47 97 | (+) 10799 | 0.005773 |
|
||
| 4 6 2 5 | 1 2 1 2 | 46 98 | (-) 10910 | -0.006631 |
|
||
| 4 1 1 1 | 3 5 1 3 | 3 59 | (+) 16607 | -0.015207 |
|
||
| 4 1 1 1 | 3 5 1 3 | 3 59 | (-) 16607 | 0.022878 |
|
||
| 4 1 1 1 | 4 5 1 3 | 4 59 | (+) 16608 | -0.010305 |
|
||
| 4 1 1 1 | 4 5 1 3 | 4 59 | (-) 16608 | 0.011035 |
|
||
| 4 1 1 1 | 5 5 1 3 | 5 59 | (-) 16609 | 0.005458 |
|
||
| 4 1 1 1 | 7 5 1 3 | 7 59 | (+) 16611 | -0.009941 |
|
||
| 4 1 1 1 | 7 5 1 3 | 7 59 | (-) 16611 | 0.012258 |
|
||
| 4 1 1 1 | 2 6 3 3 | 18 60 | (+) 16692 | 0.014210 |
|
||
| 4 1 1 1 | 2 6 3 3 | 18 60 | (-) 16692 | -0.018926 |
|
||
| 4 1 1 1 | 3 6 3 3 | 19 60 | (+) 16693 | -0.006042 |
|
||
| 4 1 1 1 | 3 6 3 3 | 19 60 | (-) 16693 | 0.007746 |
|
||
| 4 1 1 1 | 4 6 3 3 | 20 60 | (+) 16694 | 0.008436 |
|
||
| 4 1 1 1 | 4 6 3 3 | 20 60 | (-) 16694 | -0.012616 |
|
||
| 4 1 1 1 | 7 6 3 3 | 23 60 | (-) 16697 | -0.006466 |
|
||
| 3 1 2 1 | 6 5 1 3 | 30 59 | (-) 16634 | 0.019976 |
|
||
| 3 1 2 1 | 7 5 1 3 | 31 59 | (-) 16635 | -0.008058 |
|
||
| 3 1 2 1 | 8 5 1 3 | 32 59 | (-) 16636 | 0.010180 |
|
||
| 2 1 3 1 | 10 4 1 3 | 49 58 | (+) 16583 | 0.006715 |
|
||
| 2 1 3 1 | 10 4 1 3 | 49 58 | (-) 16583 | -0.004866 |
|
||
| 2 1 3 1 | 6 5 1 3 | 45 59 | (-) 16649 | 0.018498 |
|
||
| 2 1 3 1 | 7 5 1 3 | 46 59 | (+) 16650 | 0.005055 |
|
||
| 2 1 3 1 | 7 5 1 3 | 46 59 | (-) 16650 | -0.005611 |
|
||
| 2 1 3 1 | 8 5 1 3 | 47 59 | (+) 16651 | -0.010542 |
|
||
| 2 1 3 1 | 8 5 1 3 | 47 59 | (-) 16651 | 0.010866 |
|
||
| 4 2 1 2 | 7 14 2 1 | 15 95 | (-) 19139 | 0.018498 |
|
||
| 4 2 1 2 | 8 14 2 1 | 16 95 | (-) 19140 | -0.005611 |
|
||
| 4 2 1 2 | 1 14 3 1 | 17 95 | (-) 19141 | 0.010866 |
|
||
| 4 2 1 2 | 3 15 1 1 | 3 96 | (+) 19197 | 0.014210 |
|
||
| 4 2 1 2 | 3 15 1 1 | 3 96 | (-) 19197 | -0.018926 |
|
||
| 4 2 1 2 | 4 15 1 1 | 4 96 | (+) 19198 | -0.006042 |
|
||
| 4 2 1 2 | 4 15 1 1 | 4 96 | (-) 19198 | 0.007746 |
|
||
| 4 2 1 2 | 5 15 1 1 | 5 96 | (+) 19199 | 0.008436 |
|
||
| 4 2 1 2 | 5 15 1 1 | 5 96 | (-) 19199 | -0.012616 |
|
||
| 4 2 1 2 | 8 15 1 1 | 8 96 | (-) 19202 | -0.006466 |
|
||
| 3 2 2 2 | 10 13 1 1 | 34 94 | (+) 19088 | 0.006715 |
|
||
| 3 2 2 2 | 10 13 1 1 | 34 94 | (-) 19088 | -0.004866 |
|
||
| 3 2 2 2 | 6 14 1 1 | 30 95 | (-) 19154 | 0.019976 |
|
||
| 3 2 2 2 | 7 14 1 1 | 31 95 | (-) 19155 | -0.008058 |
|
||
| 3 2 2 2 | 8 14 1 1 | 32 95 | (-) 19156 | 0.010180 |
|
||
| 8 2 5 2 | 4 13 1 1 | 58 94 | (+) 19112 | -0.015207 |
|
||
| 8 2 5 2 | 4 13 1 1 | 58 94 | (-) 19112 | 0.022878 |
|
||
| 8 2 5 2 | 5 13 1 1 | 59 94 | (+) 19113 | -0.010305 |
|
||
| 8 2 5 2 | 5 13 1 1 | 59 94 | (-) 19113 | 0.011035 |
|
||
| 8 2 5 2 | 6 13 1 1 | 60 94 | (-) 19114 | -0.005458 |
|
||
| 8 2 5 2 | 8 13 1 1 | 62 94 | (+) 19116 | -0.009941 |
|
||
| 8 2 5 2 | 8 13 1 1 | 62 94 | (-) 19116 | 0.012258 |
|
||
| 2 3 3 3 | 3 1 1 1 | 42 97 | (+) 19306 | -0.005055 |
|
||
| 8 3 5 3 | 7 3 2 1 | 69 99 | (+) 19473 | 0.010542 |
|
||
| 8 6 2 1 | 1 1 1 3 | 49 33 | (-) 27931 | 0.005552 |
|
||
| 3 6 5 1 | 1 1 2 2 | 100 17 | (-) 26158 | 0.004960 |
|
||
| 3 6 5 1 | 1 2 2 2 | 100 18 | (-) 26272 | 0.004921 |
|
||
| 3 6 5 1 | 1 1 2 3 | 100 33 | (-) 27982 | 0.017406 |
|
||
| 3 6 5 1 | 1 2 2 3 | 100 34 | (-) 28096 | 0.012905 |
|
||
| 7 5 1 2 | 1 9 3 1 | 33 57 | (-) 30651 | -0.005552 |
|
||
| 7 2 1 5 | 1 1 2 2 | 17 100 | (-) 35537 | -0.004960 |
|
||
| 7 2 1 5 | 2 1 2 2 | 18 100 | (-) 35538 | -0.004921 |
|
||
| 7 2 1 5 | 1 1 3 2 | 33 100 | (-) 35553 | -0.017406 |
|
||
| 7 2 1 5 | 2 1 3 2 | 34 100 | (-) 35554 | -0.012905 |
|
||
| 3 2 5 5 | 2 1 2 2 | 101 100 | (-) 35621 | 0.005345 |
|
||
| 3 2 5 5 | 1 2 2 2 | 100 101 | (-) 35734 | -0.005345 |
|
||
| 8 5 1 1 | 6 3 1 3 | 6 59 | (+) 41412 | -0.006163 |
|
||
| 8 5 1 1 | 7 5 2 3 | 15 61 | (-) 41565 | -0.005754 |
|
||
| 7 5 2 1 | 9 2 1 3 | 33 58 | (-) 41367 | -0.005018 |
|
||
| 7 5 2 1 | 7 5 1 3 | 31 61 | (-) 41581 | -0.008937 |
|
||
| 7 5 2 1 | 8 5 1 3 | 32 61 | (-) 41582 | -0.006911 |
|
||
| 6 5 3 1 | 8 3 1 3 | 48 59 | (-) 41454 | 0.004943 |
|
||
| 8 6 1 2 | 1 12 3 1 | 17 96 | (-) 44087 | -0.005018 |
|
||
| 8 6 1 2 | 7 15 2 1 | 15 99 | (-) 44301 | -0.005754 |
|
||
| 7 6 2 2 | 8 13 1 1 | 32 97 | (-) 44174 | 0.004943 |
|
||
| 4 6 5 2 | 7 14 2 1 | 71 98 | (+) 44285 | 0.006163 |
|
||
| 4 6 5 2 | 7 14 2 1 | 71 98 | (-) 44285 | -0.008937 |
|
||
| 4 6 5 2 | 8 14 2 1 | 72 98 | (-) 44286 | -0.006911 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9908
|
||
|
||
|
||
Printed all single excitations greater than 0.198545
|
||
|
||
|
||
Printed all double excitations greater than 0.004817
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.9640 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4305 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3354 % / 1.2341 %
|
||
|
||
||T1||/||T2|| : 7.9193
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 40 | | -0.697939 |
|
||
| 3 2 | 1 1 | 25 | | 0.697939 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 2 2 | 16 16 | (-) 1696 | 0.006102 |
|
||
| 4 2 2 1 | 3 1 1 2 | 48 16 | (-) 1728 | 0.006328 |
|
||
| 4 2 2 1 | 7 1 1 2 | 52 16 | (-) 1732 | 0.005898 |
|
||
| 1 2 3 1 | 20 1 1 2 | 73 16 | (-) 1753 | -0.006329 |
|
||
| 1 2 3 1 | 21 1 1 2 | 74 16 | (-) 1754 | -0.005896 |
|
||
| 7 2 5 1 | 1 1 2 2 | 97 16 | (+) 1777 | 0.005508 |
|
||
| 7 2 5 1 | 1 1 2 2 | 97 16 | (-) 1777 | -0.010371 |
|
||
| 7 2 5 1 | 2 1 2 2 | 98 16 | (-) 1778 | -0.009252 |
|
||
| 7 2 5 1 | 1 1 2 3 | 97 31 | (-) 3457 | -0.017595 |
|
||
| 7 2 5 1 | 2 1 2 3 | 98 31 | (-) 3458 | -0.012907 |
|
||
| 3 1 1 2 | 1 1 2 1 | 16 46 | (-) 5056 | -0.006329 |
|
||
| 3 1 1 2 | 1 2 2 1 | 16 47 | (-) 5168 | -0.005896 |
|
||
| 3 1 1 2 | 1 11 2 1 | 16 56 | (-) 6176 | -0.006328 |
|
||
| 3 1 1 2 | 1 15 2 1 | 16 60 | (-) 6624 | -0.005898 |
|
||
| 4 1 2 2 | 1 9 1 1 | 46 54 | (-) 5982 | -0.007013 |
|
||
| 4 1 2 2 | 3 11 1 1 | 48 56 | (-) 6208 | -0.006069 |
|
||
| 4 1 2 2 | 1 12 1 1 | 46 57 | (+) 6318 | 0.006061 |
|
||
| 1 1 3 2 | 20 1 1 1 | 73 46 | (-) 5113 | 0.006069 |
|
||
| 7 1 5 2 | 1 9 2 1 | 97 54 | (+) 6033 | 0.011122 |
|
||
| 7 1 5 2 | 1 9 2 1 | 97 54 | (-) 6033 | -0.014717 |
|
||
| 7 1 5 2 | 2 9 2 1 | 98 54 | (-) 6034 | -0.006971 |
|
||
| 7 1 5 2 | 1 10 2 1 | 97 55 | (+) 6145 | -0.005846 |
|
||
| 3 6 1 5 | 1 1 2 2 | 16 97 | (+) 10768 | -0.005508 |
|
||
| 3 6 1 5 | 1 1 2 2 | 16 97 | (-) 10768 | -0.010371 |
|
||
| 3 6 1 5 | 1 1 3 2 | 31 97 | (-) 10783 | -0.017595 |
|
||
| 3 6 1 5 | 1 2 2 2 | 16 98 | (-) 10880 | -0.009252 |
|
||
| 3 6 1 5 | 1 2 3 2 | 31 98 | (-) 10895 | -0.012907 |
|
||
| 4 6 2 5 | 1 1 1 2 | 46 97 | (+) 10798 | -0.011122 |
|
||
| 4 6 2 5 | 1 1 1 2 | 46 97 | (-) 10798 | -0.014717 |
|
||
| 4 6 2 5 | 2 1 1 2 | 47 97 | (+) 10799 | 0.005846 |
|
||
| 4 6 2 5 | 1 2 1 2 | 46 98 | (-) 10910 | -0.006971 |
|
||
| 4 1 1 1 | 8 13 3 2 | 24 40 | (-) 15298 | -0.005500 |
|
||
| 4 1 1 1 | 3 5 1 3 | 3 59 | (+) 16607 | -0.015249 |
|
||
| 4 1 1 1 | 3 5 1 3 | 3 59 | (-) 16607 | 0.023180 |
|
||
| 4 1 1 1 | 4 5 1 3 | 4 59 | (+) 16608 | -0.010143 |
|
||
| 4 1 1 1 | 4 5 1 3 | 4 59 | (-) 16608 | 0.011012 |
|
||
| 4 1 1 1 | 5 5 1 3 | 5 59 | (-) 16609 | 0.005501 |
|
||
| 4 1 1 1 | 7 5 1 3 | 7 59 | (+) 16611 | -0.009951 |
|
||
| 4 1 1 1 | 7 5 1 3 | 7 59 | (-) 16611 | 0.012268 |
|
||
| 4 1 1 1 | 2 6 3 3 | 18 60 | (+) 16692 | 0.014180 |
|
||
| 4 1 1 1 | 2 6 3 3 | 18 60 | (-) 16692 | -0.019049 |
|
||
| 4 1 1 1 | 3 6 3 3 | 19 60 | (+) 16693 | -0.006021 |
|
||
| 4 1 1 1 | 3 6 3 3 | 19 60 | (-) 16693 | 0.007762 |
|
||
| 4 1 1 1 | 4 6 3 3 | 20 60 | (+) 16694 | 0.008405 |
|
||
| 4 1 1 1 | 4 6 3 3 | 20 60 | (-) 16694 | -0.012698 |
|
||
| 4 1 1 1 | 7 6 3 3 | 23 60 | (-) 16697 | -0.006519 |
|
||
| 3 1 2 1 | 15 13 1 2 | 39 40 | (-) 15313 | 0.005500 |
|
||
| 3 1 2 1 | 6 5 1 3 | 30 59 | (-) 16634 | 0.022412 |
|
||
| 3 1 2 1 | 7 5 1 3 | 31 59 | (-) 16635 | -0.008232 |
|
||
| 3 1 2 1 | 8 5 1 3 | 32 59 | (-) 16636 | 0.010442 |
|
||
| 2 1 3 1 | 10 4 1 3 | 49 58 | (+) 16583 | 0.006830 |
|
||
| 2 1 3 1 | 6 5 1 3 | 45 59 | (-) 16649 | 0.020020 |
|
||
| 2 1 3 1 | 7 5 1 3 | 46 59 | (+) 16650 | 0.005157 |
|
||
| 2 1 3 1 | 7 5 1 3 | 46 59 | (-) 16650 | -0.005427 |
|
||
| 2 1 3 1 | 8 5 1 3 | 47 59 | (+) 16651 | -0.011899 |
|
||
| 2 1 3 1 | 8 5 1 3 | 47 59 | (-) 16651 | 0.010953 |
|
||
| 4 2 1 2 | 7 14 2 1 | 15 95 | (-) 19139 | -0.020020 |
|
||
| 4 2 1 2 | 8 14 2 1 | 16 95 | (-) 19140 | 0.005427 |
|
||
| 4 2 1 2 | 1 14 3 1 | 17 95 | (-) 19141 | -0.010953 |
|
||
| 4 2 1 2 | 3 15 1 1 | 3 96 | (+) 19197 | -0.014180 |
|
||
| 4 2 1 2 | 3 15 1 1 | 3 96 | (-) 19197 | 0.019049 |
|
||
| 4 2 1 2 | 4 15 1 1 | 4 96 | (+) 19198 | 0.006021 |
|
||
| 4 2 1 2 | 4 15 1 1 | 4 96 | (-) 19198 | -0.007762 |
|
||
| 4 2 1 2 | 5 15 1 1 | 5 96 | (+) 19199 | -0.008405 |
|
||
| 4 2 1 2 | 5 15 1 1 | 5 96 | (-) 19199 | 0.012698 |
|
||
| 4 2 1 2 | 8 15 1 1 | 8 96 | (-) 19202 | 0.006519 |
|
||
| 3 2 2 2 | 10 13 1 1 | 34 94 | (+) 19088 | -0.006830 |
|
||
| 3 2 2 2 | 6 14 1 1 | 30 95 | (-) 19154 | -0.022412 |
|
||
| 3 2 2 2 | 7 14 1 1 | 31 95 | (-) 19155 | 0.008232 |
|
||
| 3 2 2 2 | 8 14 1 1 | 32 95 | (-) 19156 | -0.010442 |
|
||
| 8 2 5 2 | 4 13 1 1 | 58 94 | (+) 19112 | 0.015249 |
|
||
| 8 2 5 2 | 4 13 1 1 | 58 94 | (-) 19112 | -0.023180 |
|
||
| 8 2 5 2 | 5 13 1 1 | 59 94 | (+) 19113 | 0.010143 |
|
||
| 8 2 5 2 | 5 13 1 1 | 59 94 | (-) 19113 | -0.011012 |
|
||
| 8 2 5 2 | 6 13 1 1 | 60 94 | (-) 19114 | 0.005501 |
|
||
| 8 2 5 2 | 8 13 1 1 | 62 94 | (+) 19116 | 0.009951 |
|
||
| 8 2 5 2 | 8 13 1 1 | 62 94 | (-) 19116 | -0.012268 |
|
||
| 2 3 3 3 | 3 1 1 1 | 42 97 | (+) 19306 | 0.005157 |
|
||
| 8 3 5 3 | 7 3 2 1 | 69 99 | (+) 19473 | -0.011899 |
|
||
| 8 6 2 1 | 1 1 1 3 | 49 33 | (-) 27931 | 0.005620 |
|
||
| 3 6 5 1 | 1 1 2 3 | 100 33 | (-) 27982 | -0.017679 |
|
||
| 3 6 5 1 | 1 2 2 3 | 100 34 | (-) 28096 | -0.013404 |
|
||
| 7 5 1 2 | 1 9 3 1 | 33 57 | (-) 30651 | 0.005620 |
|
||
| 7 2 1 5 | 1 1 3 2 | 33 100 | (-) 35553 | -0.017679 |
|
||
| 7 2 1 5 | 2 1 3 2 | 34 100 | (-) 35554 | -0.013404 |
|
||
| 3 2 5 5 | 2 1 2 2 | 101 100 | (-) 35621 | 0.005402 |
|
||
| 3 2 5 5 | 1 2 2 2 | 100 101 | (-) 35734 | 0.005402 |
|
||
| 8 5 1 1 | 6 3 1 3 | 6 59 | (+) 41412 | -0.007155 |
|
||
| 8 5 1 1 | 7 5 2 3 | 15 61 | (-) 41565 | -0.005433 |
|
||
| 7 5 2 1 | 7 5 1 3 | 31 61 | (-) 41581 | -0.009744 |
|
||
| 7 5 2 1 | 8 5 1 3 | 32 61 | (-) 41582 | -0.008700 |
|
||
| 8 6 1 2 | 7 15 2 1 | 15 99 | (-) 44301 | 0.005433 |
|
||
| 4 6 5 2 | 7 14 2 1 | 71 98 | (+) 44285 | -0.007155 |
|
||
| 4 6 5 2 | 7 14 2 1 | 71 98 | (-) 44285 | 0.009744 |
|
||
| 4 6 5 2 | 8 14 2 1 | 72 98 | (-) 44286 | 0.008700 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9930
|
||
|
||
|
||
Printed all single excitations greater than 0.198424
|
||
|
||
|
||
Printed all double excitations greater than 0.005011
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.5618 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0092 %
|
||
|
||
Double Excitation Contribution (+/-): 0.8674 % / 99.1234 %
|
||
|
||
||T1||/||T2|| : 0.0096
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 40 | | -0.006720 |
|
||
| 3 2 | 1 1 | 25 | | 0.006720 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 5 5 | 1 1 2 2 | 97 97 | (-) 10849 | -0.480204 |
|
||
| 7 6 1 1 | 1 1 3 3 | 33 33 | (-) 27915 | 0.698653 |
|
||
| 7 6 1 1 | 2 1 3 3 | 34 33 | (-) 27916 | 0.290065 |
|
||
| 7 6 1 1 | 1 2 3 3 | 33 34 | (-) 28029 | 0.290065 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9418
|
||
|
||
|
||
Printed all single excitations greater than 0.001916
|
||
|
||
|
||
Printed all double excitations greater than 0.199991
|
||
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= 0.770412
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.757748 20.619365
|
||
2 0.770719 20.972323
|
||
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= 0.770719
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.757748 20.619367
|
||
2 0.770719 20.972326
|
||
|
||
Converged root to diff. -0.000000 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -108.391936848791715
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.6194 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5719 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3150 % / 1.1131 %
|
||
|
||
||T1||/||T2|| : 8.3080
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 40 | | 0.696673 |
|
||
| 3 2 | 1 1 | 25 | | 0.696673 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 2 2 1 | 3 1 1 2 | 48 16 | (-) 1728 | 0.006129 |
|
||
| 4 2 2 1 | 7 1 1 2 | 52 16 | (-) 1732 | 0.005751 |
|
||
| 1 2 3 1 | 20 1 1 2 | 73 16 | (-) 1753 | -0.007219 |
|
||
| 1 2 3 1 | 21 1 1 2 | 74 16 | (-) 1754 | -0.006516 |
|
||
| 1 2 3 1 | 20 1 1 3 | 73 31 | (-) 3433 | -0.006328 |
|
||
| 7 2 5 1 | 1 1 2 2 | 97 16 | (+) 1777 | 0.005001 |
|
||
| 7 2 5 1 | 1 1 2 2 | 97 16 | (-) 1777 | -0.009717 |
|
||
| 7 2 5 1 | 2 1 2 2 | 98 16 | (-) 1778 | -0.008875 |
|
||
| 7 2 5 1 | 1 1 2 3 | 97 31 | (-) 3457 | -0.016162 |
|
||
| 7 2 5 1 | 2 1 2 3 | 98 31 | (-) 3458 | -0.011904 |
|
||
| 3 1 1 2 | 1 1 2 1 | 16 46 | (-) 5056 | 0.007219 |
|
||
| 3 1 1 2 | 1 1 3 1 | 31 46 | (-) 5071 | 0.006328 |
|
||
| 3 1 1 2 | 1 2 2 1 | 16 47 | (-) 5168 | 0.006516 |
|
||
| 3 1 1 2 | 1 11 2 1 | 16 56 | (-) 6176 | 0.006129 |
|
||
| 3 1 1 2 | 1 15 2 1 | 16 60 | (-) 6624 | 0.005751 |
|
||
| 4 1 2 2 | 3 9 1 1 | 48 54 | (-) 5984 | -0.007344 |
|
||
| 4 1 2 2 | 1 11 1 1 | 46 56 | (+) 6206 | -0.008102 |
|
||
| 4 1 2 2 | 1 11 1 1 | 46 56 | (-) 6206 | -0.007344 |
|
||
| 7 1 5 2 | 1 9 2 1 | 97 54 | (+) 6033 | -0.010114 |
|
||
| 7 1 5 2 | 1 9 2 1 | 97 54 | (-) 6033 | 0.013896 |
|
||
| 7 1 5 2 | 2 9 2 1 | 98 54 | (-) 6034 | 0.006572 |
|
||
| 7 1 5 2 | 1 10 2 1 | 97 55 | (+) 6145 | 0.005702 |
|
||
| 3 6 1 5 | 1 1 2 2 | 16 97 | (+) 10768 | 0.005001 |
|
||
| 3 6 1 5 | 1 1 2 2 | 16 97 | (-) 10768 | 0.009717 |
|
||
| 3 6 1 5 | 1 1 3 2 | 31 97 | (-) 10783 | 0.016162 |
|
||
| 3 6 1 5 | 1 2 2 2 | 16 98 | (-) 10880 | 0.008875 |
|
||
| 3 6 1 5 | 1 2 3 2 | 31 98 | (-) 10895 | 0.011904 |
|
||
| 4 6 2 5 | 1 1 1 2 | 46 97 | (+) 10798 | -0.010114 |
|
||
| 4 6 2 5 | 1 1 1 2 | 46 97 | (-) 10798 | -0.013896 |
|
||
| 4 6 2 5 | 2 1 1 2 | 47 97 | (+) 10799 | 0.005702 |
|
||
| 4 6 2 5 | 1 2 1 2 | 46 98 | (-) 10910 | -0.006572 |
|
||
| 4 1 1 1 | 3 5 1 3 | 3 59 | (+) 16607 | -0.014996 |
|
||
| 4 1 1 1 | 3 5 1 3 | 3 59 | (-) 16607 | 0.022602 |
|
||
| 4 1 1 1 | 4 5 1 3 | 4 59 | (+) 16608 | -0.010165 |
|
||
| 4 1 1 1 | 4 5 1 3 | 4 59 | (-) 16608 | 0.010905 |
|
||
| 4 1 1 1 | 5 5 1 3 | 5 59 | (-) 16609 | 0.005427 |
|
||
| 4 1 1 1 | 7 5 1 3 | 7 59 | (+) 16611 | -0.009903 |
|
||
| 4 1 1 1 | 7 5 1 3 | 7 59 | (-) 16611 | 0.012215 |
|
||
| 4 1 1 1 | 2 6 3 3 | 18 60 | (+) 16692 | 0.014017 |
|
||
| 4 1 1 1 | 2 6 3 3 | 18 60 | (-) 16692 | -0.018724 |
|
||
| 4 1 1 1 | 3 6 3 3 | 19 60 | (+) 16693 | -0.005995 |
|
||
| 4 1 1 1 | 3 6 3 3 | 19 60 | (-) 16693 | 0.007704 |
|
||
| 4 1 1 1 | 4 6 3 3 | 20 60 | (+) 16694 | 0.008392 |
|
||
| 4 1 1 1 | 4 6 3 3 | 20 60 | (-) 16694 | -0.012562 |
|
||
| 4 1 1 1 | 7 6 3 3 | 23 60 | (-) 16697 | -0.006455 |
|
||
| 3 1 2 1 | 6 5 1 3 | 30 59 | (-) 16634 | 0.019768 |
|
||
| 3 1 2 1 | 7 5 1 3 | 31 59 | (-) 16635 | -0.008034 |
|
||
| 3 1 2 1 | 8 5 1 3 | 32 59 | (-) 16636 | 0.010143 |
|
||
| 2 1 3 1 | 10 4 1 3 | 49 58 | (+) 16583 | 0.006701 |
|
||
| 2 1 3 1 | 10 4 1 3 | 49 58 | (-) 16583 | -0.004858 |
|
||
| 2 1 3 1 | 6 5 1 3 | 45 59 | (-) 16649 | 0.018301 |
|
||
| 2 1 3 1 | 7 5 1 3 | 46 59 | (+) 16650 | 0.005036 |
|
||
| 2 1 3 1 | 7 5 1 3 | 46 59 | (-) 16650 | -0.005594 |
|
||
| 2 1 3 1 | 8 5 1 3 | 47 59 | (+) 16651 | -0.010500 |
|
||
| 2 1 3 1 | 8 5 1 3 | 47 59 | (-) 16651 | 0.010826 |
|
||
| 4 2 1 2 | 7 14 2 1 | 15 95 | (-) 19139 | 0.018301 |
|
||
| 4 2 1 2 | 8 14 2 1 | 16 95 | (-) 19140 | -0.005594 |
|
||
| 4 2 1 2 | 1 14 3 1 | 17 95 | (-) 19141 | 0.010826 |
|
||
| 4 2 1 2 | 3 15 1 1 | 3 96 | (+) 19197 | 0.014017 |
|
||
| 4 2 1 2 | 3 15 1 1 | 3 96 | (-) 19197 | -0.018724 |
|
||
| 4 2 1 2 | 4 15 1 1 | 4 96 | (+) 19198 | -0.005995 |
|
||
| 4 2 1 2 | 4 15 1 1 | 4 96 | (-) 19198 | 0.007704 |
|
||
| 4 2 1 2 | 5 15 1 1 | 5 96 | (+) 19199 | 0.008392 |
|
||
| 4 2 1 2 | 5 15 1 1 | 5 96 | (-) 19199 | -0.012562 |
|
||
| 4 2 1 2 | 8 15 1 1 | 8 96 | (-) 19202 | -0.006455 |
|
||
| 3 2 2 2 | 10 13 1 1 | 34 94 | (+) 19088 | 0.006701 |
|
||
| 3 2 2 2 | 10 13 1 1 | 34 94 | (-) 19088 | -0.004858 |
|
||
| 3 2 2 2 | 6 14 1 1 | 30 95 | (-) 19154 | 0.019768 |
|
||
| 3 2 2 2 | 7 14 1 1 | 31 95 | (-) 19155 | -0.008034 |
|
||
| 3 2 2 2 | 8 14 1 1 | 32 95 | (-) 19156 | 0.010143 |
|
||
| 8 2 5 2 | 4 13 1 1 | 58 94 | (+) 19112 | -0.014996 |
|
||
| 8 2 5 2 | 4 13 1 1 | 58 94 | (-) 19112 | 0.022602 |
|
||
| 8 2 5 2 | 5 13 1 1 | 59 94 | (+) 19113 | -0.010165 |
|
||
| 8 2 5 2 | 5 13 1 1 | 59 94 | (-) 19113 | 0.010905 |
|
||
| 8 2 5 2 | 6 13 1 1 | 60 94 | (-) 19114 | -0.005427 |
|
||
| 8 2 5 2 | 8 13 1 1 | 62 94 | (+) 19116 | -0.009903 |
|
||
| 8 2 5 2 | 8 13 1 1 | 62 94 | (-) 19116 | 0.012215 |
|
||
| 2 3 3 3 | 3 1 1 1 | 42 97 | (+) 19306 | -0.005036 |
|
||
| 8 3 5 3 | 7 3 2 1 | 69 99 | (+) 19473 | 0.010500 |
|
||
| 8 6 2 1 | 1 1 1 3 | 49 33 | (-) 27931 | 0.005506 |
|
||
| 3 6 5 1 | 1 1 2 2 | 100 17 | (-) 26158 | 0.004952 |
|
||
| 3 6 5 1 | 1 2 2 2 | 100 18 | (-) 26272 | 0.004910 |
|
||
| 3 6 5 1 | 1 1 2 3 | 100 33 | (-) 27982 | 0.017161 |
|
||
| 3 6 5 1 | 1 2 2 3 | 100 34 | (-) 28096 | 0.012773 |
|
||
| 7 5 1 2 | 1 9 3 1 | 33 57 | (-) 30651 | -0.005506 |
|
||
| 7 2 1 5 | 1 1 2 2 | 17 100 | (-) 35537 | -0.004952 |
|
||
| 7 2 1 5 | 2 1 2 2 | 18 100 | (-) 35538 | -0.004910 |
|
||
| 7 2 1 5 | 1 1 3 2 | 33 100 | (-) 35553 | -0.017161 |
|
||
| 7 2 1 5 | 2 1 3 2 | 34 100 | (-) 35554 | -0.012773 |
|
||
| 3 2 5 5 | 2 1 2 2 | 101 100 | (-) 35621 | 0.005331 |
|
||
| 3 2 5 5 | 1 2 2 2 | 100 101 | (-) 35734 | -0.005331 |
|
||
| 8 5 1 1 | 6 3 1 3 | 6 59 | (+) 41412 | -0.006124 |
|
||
| 8 5 1 1 | 7 5 2 3 | 15 61 | (-) 41565 | -0.005732 |
|
||
| 7 5 2 1 | 9 2 1 3 | 33 58 | (-) 41367 | -0.004966 |
|
||
| 7 5 2 1 | 7 5 1 3 | 31 61 | (-) 41581 | -0.008888 |
|
||
| 7 5 2 1 | 8 5 1 3 | 32 61 | (-) 41582 | -0.006889 |
|
||
| 6 5 3 1 | 8 3 1 3 | 48 59 | (-) 41454 | 0.004888 |
|
||
| 8 6 1 2 | 1 12 3 1 | 17 96 | (-) 44087 | -0.004966 |
|
||
| 8 6 1 2 | 7 15 2 1 | 15 99 | (-) 44301 | -0.005732 |
|
||
| 7 6 2 2 | 8 13 1 1 | 32 97 | (-) 44174 | 0.004888 |
|
||
| 4 6 5 2 | 7 14 2 1 | 71 98 | (+) 44285 | 0.006124 |
|
||
| 4 6 5 2 | 7 14 2 1 | 71 98 | (-) 44285 | -0.008888 |
|
||
| 4 6 5 2 | 8 14 2 1 | 72 98 | (-) 44286 | -0.006889 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9908
|
||
|
||
|
||
Printed all single excitations greater than 0.198567
|
||
|
||
|
||
Printed all double excitations greater than 0.004780
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.9723 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4547 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3301 % / 1.2152 %
|
||
|
||
||T1||/||T2|| : 7.9820
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 40 | | -0.698024 |
|
||
| 3 2 | 1 1 | 25 | | 0.698024 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 2 2 | 16 16 | (-) 1696 | 0.006094 |
|
||
| 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 3392 | 0.004989 |
|
||
| 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 3503 | 0.004989 |
|
||
| 4 2 2 1 | 3 1 1 2 | 48 16 | (-) 1728 | 0.006307 |
|
||
| 4 2 2 1 | 7 1 1 2 | 52 16 | (-) 1732 | 0.005894 |
|
||
| 1 2 3 1 | 20 1 1 2 | 73 16 | (-) 1753 | -0.006308 |
|
||
| 1 2 3 1 | 21 1 1 2 | 74 16 | (-) 1754 | -0.005893 |
|
||
| 7 2 5 1 | 1 1 2 2 | 97 16 | (+) 1777 | 0.005482 |
|
||
| 7 2 5 1 | 1 1 2 2 | 97 16 | (-) 1777 | -0.010336 |
|
||
| 7 2 5 1 | 2 1 2 2 | 98 16 | (-) 1778 | -0.009229 |
|
||
| 7 2 5 1 | 1 1 2 3 | 97 31 | (-) 3457 | -0.017339 |
|
||
| 7 2 5 1 | 2 1 2 3 | 98 31 | (-) 3458 | -0.012777 |
|
||
| 3 1 1 2 | 1 1 2 1 | 16 46 | (-) 5056 | -0.006308 |
|
||
| 3 1 1 2 | 1 2 2 1 | 16 47 | (-) 5168 | -0.005893 |
|
||
| 3 1 1 2 | 1 11 2 1 | 16 56 | (-) 6176 | -0.006307 |
|
||
| 3 1 1 2 | 1 15 2 1 | 16 60 | (-) 6624 | -0.005894 |
|
||
| 4 1 2 2 | 1 9 1 1 | 46 54 | (-) 5982 | -0.006941 |
|
||
| 4 1 2 2 | 3 11 1 1 | 48 56 | (-) 6208 | -0.006054 |
|
||
| 4 1 2 2 | 1 12 1 1 | 46 57 | (+) 6318 | 0.006031 |
|
||
| 1 1 3 2 | 20 1 1 1 | 73 46 | (-) 5113 | 0.006054 |
|
||
| 7 1 5 2 | 1 9 2 1 | 97 54 | (+) 6033 | 0.010966 |
|
||
| 7 1 5 2 | 1 9 2 1 | 97 54 | (-) 6033 | -0.014537 |
|
||
| 7 1 5 2 | 2 9 2 1 | 98 54 | (-) 6034 | -0.006904 |
|
||
| 7 1 5 2 | 1 10 2 1 | 97 55 | (+) 6145 | -0.005770 |
|
||
| 3 6 1 5 | 1 1 2 2 | 16 97 | (+) 10768 | -0.005482 |
|
||
| 3 6 1 5 | 1 1 2 2 | 16 97 | (-) 10768 | -0.010336 |
|
||
| 3 6 1 5 | 1 1 3 2 | 31 97 | (-) 10783 | -0.017339 |
|
||
| 3 6 1 5 | 1 2 2 2 | 16 98 | (-) 10880 | -0.009229 |
|
||
| 3 6 1 5 | 1 2 3 2 | 31 98 | (-) 10895 | -0.012777 |
|
||
| 4 6 2 5 | 1 1 1 2 | 46 97 | (+) 10798 | -0.010966 |
|
||
| 4 6 2 5 | 1 1 1 2 | 46 97 | (-) 10798 | -0.014537 |
|
||
| 4 6 2 5 | 2 1 1 2 | 47 97 | (+) 10799 | 0.005770 |
|
||
| 4 6 2 5 | 1 2 1 2 | 46 98 | (-) 10910 | -0.006904 |
|
||
| 4 1 1 1 | 8 13 3 2 | 24 40 | (-) 15298 | -0.005466 |
|
||
| 4 1 1 1 | 3 5 1 3 | 3 59 | (+) 16607 | -0.015028 |
|
||
| 4 1 1 1 | 3 5 1 3 | 3 59 | (-) 16607 | 0.022898 |
|
||
| 4 1 1 1 | 4 5 1 3 | 4 59 | (+) 16608 | -0.009997 |
|
||
| 4 1 1 1 | 4 5 1 3 | 4 59 | (-) 16608 | 0.010875 |
|
||
| 4 1 1 1 | 5 5 1 3 | 5 59 | (-) 16609 | 0.005467 |
|
||
| 4 1 1 1 | 7 5 1 3 | 7 59 | (+) 16611 | -0.009911 |
|
||
| 4 1 1 1 | 7 5 1 3 | 7 59 | (-) 16611 | 0.012224 |
|
||
| 4 1 1 1 | 2 6 3 3 | 18 60 | (+) 16692 | 0.013979 |
|
||
| 4 1 1 1 | 2 6 3 3 | 18 60 | (-) 16692 | -0.018840 |
|
||
| 4 1 1 1 | 3 6 3 3 | 19 60 | (+) 16693 | -0.005972 |
|
||
| 4 1 1 1 | 3 6 3 3 | 19 60 | (-) 16693 | 0.007720 |
|
||
| 4 1 1 1 | 4 6 3 3 | 20 60 | (+) 16694 | 0.008359 |
|
||
| 4 1 1 1 | 4 6 3 3 | 20 60 | (-) 16694 | -0.012643 |
|
||
| 4 1 1 1 | 7 6 3 3 | 23 60 | (-) 16697 | -0.006508 |
|
||
| 3 1 2 1 | 15 13 1 2 | 39 40 | (-) 15313 | 0.005466 |
|
||
| 3 1 2 1 | 6 5 1 3 | 30 59 | (-) 16634 | 0.022192 |
|
||
| 3 1 2 1 | 7 5 1 3 | 31 59 | (-) 16635 | -0.008207 |
|
||
| 3 1 2 1 | 8 5 1 3 | 32 59 | (-) 16636 | 0.010403 |
|
||
| 2 1 3 1 | 10 4 1 3 | 49 58 | (+) 16583 | 0.006817 |
|
||
| 2 1 3 1 | 6 5 1 3 | 45 59 | (-) 16649 | 0.019815 |
|
||
| 2 1 3 1 | 7 5 1 3 | 46 59 | (+) 16650 | 0.005137 |
|
||
| 2 1 3 1 | 7 5 1 3 | 46 59 | (-) 16650 | -0.005409 |
|
||
| 2 1 3 1 | 8 5 1 3 | 47 59 | (+) 16651 | -0.011851 |
|
||
| 2 1 3 1 | 8 5 1 3 | 47 59 | (-) 16651 | 0.010914 |
|
||
| 4 2 1 2 | 7 14 2 1 | 15 95 | (-) 19139 | -0.019815 |
|
||
| 4 2 1 2 | 8 14 2 1 | 16 95 | (-) 19140 | 0.005409 |
|
||
| 4 2 1 2 | 1 14 3 1 | 17 95 | (-) 19141 | -0.010914 |
|
||
| 4 2 1 2 | 3 15 1 1 | 3 96 | (+) 19197 | -0.013979 |
|
||
| 4 2 1 2 | 3 15 1 1 | 3 96 | (-) 19197 | 0.018840 |
|
||
| 4 2 1 2 | 4 15 1 1 | 4 96 | (+) 19198 | 0.005972 |
|
||
| 4 2 1 2 | 4 15 1 1 | 4 96 | (-) 19198 | -0.007720 |
|
||
| 4 2 1 2 | 5 15 1 1 | 5 96 | (+) 19199 | -0.008359 |
|
||
| 4 2 1 2 | 5 15 1 1 | 5 96 | (-) 19199 | 0.012643 |
|
||
| 4 2 1 2 | 8 15 1 1 | 8 96 | (-) 19202 | 0.006508 |
|
||
| 3 2 2 2 | 10 13 1 1 | 34 94 | (+) 19088 | -0.006817 |
|
||
| 3 2 2 2 | 6 14 1 1 | 30 95 | (-) 19154 | -0.022192 |
|
||
| 3 2 2 2 | 7 14 1 1 | 31 95 | (-) 19155 | 0.008207 |
|
||
| 3 2 2 2 | 8 14 1 1 | 32 95 | (-) 19156 | -0.010403 |
|
||
| 8 2 5 2 | 4 13 1 1 | 58 94 | (+) 19112 | 0.015028 |
|
||
| 8 2 5 2 | 4 13 1 1 | 58 94 | (-) 19112 | -0.022898 |
|
||
| 8 2 5 2 | 5 13 1 1 | 59 94 | (+) 19113 | 0.009997 |
|
||
| 8 2 5 2 | 5 13 1 1 | 59 94 | (-) 19113 | -0.010875 |
|
||
| 8 2 5 2 | 6 13 1 1 | 60 94 | (-) 19114 | 0.005467 |
|
||
| 8 2 5 2 | 8 13 1 1 | 62 94 | (+) 19116 | 0.009911 |
|
||
| 8 2 5 2 | 8 13 1 1 | 62 94 | (-) 19116 | -0.012224 |
|
||
| 2 3 3 3 | 3 1 1 1 | 42 97 | (+) 19306 | 0.005137 |
|
||
| 8 3 5 3 | 7 3 2 1 | 69 99 | (+) 19473 | -0.011851 |
|
||
| 8 6 2 1 | 1 1 1 3 | 49 33 | (-) 27931 | 0.005567 |
|
||
| 3 6 5 1 | 1 1 2 3 | 100 33 | (-) 27982 | -0.017408 |
|
||
| 3 6 5 1 | 1 2 2 3 | 100 34 | (-) 28096 | -0.013255 |
|
||
| 7 5 1 2 | 1 9 3 1 | 33 57 | (-) 30651 | 0.005567 |
|
||
| 7 2 1 5 | 1 1 3 2 | 33 100 | (-) 35553 | -0.017408 |
|
||
| 7 2 1 5 | 2 1 3 2 | 34 100 | (-) 35554 | -0.013255 |
|
||
| 3 2 5 5 | 2 1 2 2 | 101 100 | (-) 35621 | 0.005383 |
|
||
| 3 2 5 5 | 1 2 2 2 | 100 101 | (-) 35734 | 0.005383 |
|
||
| 8 5 1 1 | 6 3 1 3 | 6 59 | (+) 41412 | -0.007111 |
|
||
| 8 5 1 1 | 7 5 2 3 | 15 61 | (-) 41565 | -0.005414 |
|
||
| 7 5 2 1 | 7 5 1 3 | 31 61 | (-) 41581 | -0.009690 |
|
||
| 7 5 2 1 | 8 5 1 3 | 32 61 | (-) 41582 | -0.008672 |
|
||
| 8 6 1 2 | 7 15 2 1 | 15 99 | (-) 44301 | 0.005414 |
|
||
| 4 6 5 2 | 7 14 2 1 | 71 98 | (+) 44285 | -0.007111 |
|
||
| 4 6 5 2 | 7 14 2 1 | 71 98 | (-) 44285 | 0.009690 |
|
||
| 4 6 5 2 | 8 14 2 1 | 72 98 | (-) 44286 | 0.008672 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9930
|
||
|
||
|
||
Printed all single excitations greater than 0.198449
|
||
|
||
|
||
Printed all double excitations greater than 0.004972
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.757748
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.757768 20.619904
|
||
|
||
Converged root to diff. -0.000020 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -108.404888124636699
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.6199 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5732 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3146 % / 1.1122 %
|
||
|
||
||T1||/||T2|| : 8.3119
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 40 | | 0.696677 |
|
||
| 3 2 | 1 1 | 25 | | 0.696677 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 2 2 1 | 3 1 1 2 | 48 16 | (-) 1728 | 0.006127 |
|
||
| 4 2 2 1 | 7 1 1 2 | 52 16 | (-) 1732 | 0.005751 |
|
||
| 1 2 3 1 | 20 1 1 2 | 73 16 | (-) 1753 | -0.007216 |
|
||
| 1 2 3 1 | 21 1 1 2 | 74 16 | (-) 1754 | -0.006515 |
|
||
| 1 2 3 1 | 20 1 1 3 | 73 31 | (-) 3433 | -0.006326 |
|
||
| 7 2 5 1 | 1 1 2 2 | 97 16 | (+) 1777 | 0.004999 |
|
||
| 7 2 5 1 | 1 1 2 2 | 97 16 | (-) 1777 | -0.009714 |
|
||
| 7 2 5 1 | 2 1 2 2 | 98 16 | (-) 1778 | -0.008875 |
|
||
| 7 2 5 1 | 1 1 2 3 | 97 31 | (-) 3457 | -0.016152 |
|
||
| 7 2 5 1 | 2 1 2 3 | 98 31 | (-) 3458 | -0.011900 |
|
||
| 3 1 1 2 | 1 1 2 1 | 16 46 | (-) 5056 | 0.007216 |
|
||
| 3 1 1 2 | 1 1 3 1 | 31 46 | (-) 5071 | 0.006326 |
|
||
| 3 1 1 2 | 1 2 2 1 | 16 47 | (-) 5168 | 0.006515 |
|
||
| 3 1 1 2 | 1 11 2 1 | 16 56 | (-) 6176 | 0.006127 |
|
||
| 3 1 1 2 | 1 15 2 1 | 16 60 | (-) 6624 | 0.005751 |
|
||
| 4 1 2 2 | 3 9 1 1 | 48 54 | (-) 5984 | -0.007339 |
|
||
| 4 1 2 2 | 1 11 1 1 | 46 56 | (+) 6206 | -0.008097 |
|
||
| 4 1 2 2 | 1 11 1 1 | 46 56 | (-) 6206 | -0.007339 |
|
||
| 7 1 5 2 | 1 9 2 1 | 97 54 | (+) 6033 | -0.010107 |
|
||
| 7 1 5 2 | 1 9 2 1 | 97 54 | (-) 6033 | 0.013887 |
|
||
| 7 1 5 2 | 2 9 2 1 | 98 54 | (-) 6034 | 0.006569 |
|
||
| 7 1 5 2 | 1 10 2 1 | 97 55 | (+) 6145 | 0.005698 |
|
||
| 3 6 1 5 | 1 1 2 2 | 16 97 | (+) 10768 | 0.004999 |
|
||
| 3 6 1 5 | 1 1 2 2 | 16 97 | (-) 10768 | 0.009714 |
|
||
| 3 6 1 5 | 1 1 3 2 | 31 97 | (-) 10783 | 0.016152 |
|
||
| 3 6 1 5 | 1 2 2 2 | 16 98 | (-) 10880 | 0.008875 |
|
||
| 3 6 1 5 | 1 2 3 2 | 31 98 | (-) 10895 | 0.011900 |
|
||
| 4 6 2 5 | 1 1 1 2 | 46 97 | (+) 10798 | -0.010107 |
|
||
| 4 6 2 5 | 1 1 1 2 | 46 97 | (-) 10798 | -0.013887 |
|
||
| 4 6 2 5 | 2 1 1 2 | 47 97 | (+) 10799 | 0.005698 |
|
||
| 4 6 2 5 | 1 2 1 2 | 46 98 | (-) 10910 | -0.006569 |
|
||
| 4 1 1 1 | 3 5 1 3 | 3 59 | (+) 16607 | -0.014987 |
|
||
| 4 1 1 1 | 3 5 1 3 | 3 59 | (-) 16607 | 0.022589 |
|
||
| 4 1 1 1 | 4 5 1 3 | 4 59 | (+) 16608 | -0.010159 |
|
||
| 4 1 1 1 | 4 5 1 3 | 4 59 | (-) 16608 | 0.010899 |
|
||
| 4 1 1 1 | 5 5 1 3 | 5 59 | (-) 16609 | 0.005425 |
|
||
| 4 1 1 1 | 7 5 1 3 | 7 59 | (+) 16611 | -0.009899 |
|
||
| 4 1 1 1 | 7 5 1 3 | 7 59 | (-) 16611 | 0.012212 |
|
||
| 4 1 1 1 | 2 6 3 3 | 18 60 | (+) 16692 | 0.014009 |
|
||
| 4 1 1 1 | 2 6 3 3 | 18 60 | (-) 16692 | -0.018714 |
|
||
| 4 1 1 1 | 3 6 3 3 | 19 60 | (+) 16693 | -0.005991 |
|
||
| 4 1 1 1 | 3 6 3 3 | 19 60 | (-) 16693 | 0.007700 |
|
||
| 4 1 1 1 | 4 6 3 3 | 20 60 | (+) 16694 | 0.008388 |
|
||
| 4 1 1 1 | 4 6 3 3 | 20 60 | (-) 16694 | -0.012559 |
|
||
| 4 1 1 1 | 7 6 3 3 | 23 60 | (-) 16697 | -0.006454 |
|
||
| 3 1 2 1 | 6 5 1 3 | 30 59 | (-) 16634 | 0.019754 |
|
||
| 3 1 2 1 | 7 5 1 3 | 31 59 | (-) 16635 | -0.008032 |
|
||
| 3 1 2 1 | 8 5 1 3 | 32 59 | (-) 16636 | 0.010140 |
|
||
| 2 1 3 1 | 10 4 1 3 | 49 58 | (+) 16583 | 0.006698 |
|
||
| 2 1 3 1 | 10 4 1 3 | 49 58 | (-) 16583 | -0.004856 |
|
||
| 2 1 3 1 | 6 5 1 3 | 45 59 | (-) 16649 | 0.018287 |
|
||
| 2 1 3 1 | 7 5 1 3 | 46 59 | (+) 16650 | 0.005032 |
|
||
| 2 1 3 1 | 7 5 1 3 | 46 59 | (-) 16650 | -0.005593 |
|
||
| 2 1 3 1 | 8 5 1 3 | 47 59 | (+) 16651 | -0.010492 |
|
||
| 2 1 3 1 | 8 5 1 3 | 47 59 | (-) 16651 | 0.010822 |
|
||
| 4 2 1 2 | 7 14 2 1 | 15 95 | (-) 19139 | 0.018287 |
|
||
| 4 2 1 2 | 8 14 2 1 | 16 95 | (-) 19140 | -0.005593 |
|
||
| 4 2 1 2 | 1 14 3 1 | 17 95 | (-) 19141 | 0.010822 |
|
||
| 4 2 1 2 | 3 15 1 1 | 3 96 | (+) 19197 | 0.014009 |
|
||
| 4 2 1 2 | 3 15 1 1 | 3 96 | (-) 19197 | -0.018714 |
|
||
| 4 2 1 2 | 4 15 1 1 | 4 96 | (+) 19198 | -0.005991 |
|
||
| 4 2 1 2 | 4 15 1 1 | 4 96 | (-) 19198 | 0.007700 |
|
||
| 4 2 1 2 | 5 15 1 1 | 5 96 | (+) 19199 | 0.008388 |
|
||
| 4 2 1 2 | 5 15 1 1 | 5 96 | (-) 19199 | -0.012559 |
|
||
| 4 2 1 2 | 8 15 1 1 | 8 96 | (-) 19202 | -0.006454 |
|
||
| 3 2 2 2 | 10 13 1 1 | 34 94 | (+) 19088 | 0.006698 |
|
||
| 3 2 2 2 | 10 13 1 1 | 34 94 | (-) 19088 | -0.004856 |
|
||
| 3 2 2 2 | 6 14 1 1 | 30 95 | (-) 19154 | 0.019754 |
|
||
| 3 2 2 2 | 7 14 1 1 | 31 95 | (-) 19155 | -0.008032 |
|
||
| 3 2 2 2 | 8 14 1 1 | 32 95 | (-) 19156 | 0.010140 |
|
||
| 8 2 5 2 | 4 13 1 1 | 58 94 | (+) 19112 | -0.014987 |
|
||
| 8 2 5 2 | 4 13 1 1 | 58 94 | (-) 19112 | 0.022589 |
|
||
| 8 2 5 2 | 5 13 1 1 | 59 94 | (+) 19113 | -0.010159 |
|
||
| 8 2 5 2 | 5 13 1 1 | 59 94 | (-) 19113 | 0.010899 |
|
||
| 8 2 5 2 | 6 13 1 1 | 60 94 | (-) 19114 | -0.005425 |
|
||
| 8 2 5 2 | 8 13 1 1 | 62 94 | (+) 19116 | -0.009899 |
|
||
| 8 2 5 2 | 8 13 1 1 | 62 94 | (-) 19116 | 0.012212 |
|
||
| 2 3 3 3 | 3 1 1 1 | 42 97 | (+) 19306 | -0.005032 |
|
||
| 8 3 5 3 | 7 3 2 1 | 69 99 | (+) 19473 | 0.010492 |
|
||
| 8 6 2 1 | 1 1 1 3 | 49 33 | (-) 27931 | 0.005502 |
|
||
| 3 6 5 1 | 1 1 2 2 | 100 17 | (-) 26158 | 0.004951 |
|
||
| 3 6 5 1 | 1 2 2 2 | 100 18 | (-) 26272 | 0.004910 |
|
||
| 3 6 5 1 | 1 1 2 3 | 100 33 | (-) 27982 | 0.017148 |
|
||
| 3 6 5 1 | 1 2 2 3 | 100 34 | (-) 28096 | 0.012766 |
|
||
| 7 5 1 2 | 1 9 3 1 | 33 57 | (-) 30651 | -0.005502 |
|
||
| 7 2 1 5 | 1 1 2 2 | 17 100 | (-) 35537 | -0.004951 |
|
||
| 7 2 1 5 | 2 1 2 2 | 18 100 | (-) 35538 | -0.004910 |
|
||
| 7 2 1 5 | 1 1 3 2 | 33 100 | (-) 35553 | -0.017148 |
|
||
| 7 2 1 5 | 2 1 3 2 | 34 100 | (-) 35554 | -0.012766 |
|
||
| 3 2 5 5 | 2 1 2 2 | 101 100 | (-) 35621 | 0.005331 |
|
||
| 3 2 5 5 | 1 2 2 2 | 100 101 | (-) 35734 | -0.005331 |
|
||
| 8 5 1 1 | 6 3 1 3 | 6 59 | (+) 41412 | -0.006121 |
|
||
| 8 5 1 1 | 7 5 2 3 | 15 61 | (-) 41565 | -0.005729 |
|
||
| 7 5 2 1 | 9 2 1 3 | 33 58 | (-) 41367 | -0.004961 |
|
||
| 7 5 2 1 | 7 5 1 3 | 31 61 | (-) 41581 | -0.008883 |
|
||
| 7 5 2 1 | 8 5 1 3 | 32 61 | (-) 41582 | -0.006888 |
|
||
| 6 5 3 1 | 8 3 1 3 | 48 59 | (-) 41454 | 0.004884 |
|
||
| 8 6 1 2 | 1 12 3 1 | 17 96 | (-) 44087 | -0.004961 |
|
||
| 8 6 1 2 | 7 15 2 1 | 15 99 | (-) 44301 | -0.005729 |
|
||
| 7 6 2 2 | 8 13 1 1 | 32 97 | (-) 44174 | 0.004884 |
|
||
| 4 6 5 2 | 7 14 2 1 | 71 98 | (+) 44285 | 0.006121 |
|
||
| 4 6 5 2 | 7 14 2 1 | 71 98 | (-) 44285 | -0.008883 |
|
||
| 4 6 5 2 | 8 14 2 1 | 72 98 | (-) 44286 | -0.006888 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9908
|
||
|
||
|
||
Printed all single excitations greater than 0.198568
|
||
|
||
|
||
Printed all double excitations greater than 0.004778
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 59136
|
||
Converging for 3 roots.
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.650088
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6106899887 16.6177199162
|
||
2 0.6154514253 16.7472851957
|
||
3 0.6468708615 17.6022515452
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -108.551965678820480
|
||
@@ 5 2 -108.547204242264428
|
||
@@ 5 3 -108.515784806085563
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.6177 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.1033 %
|
||
|
||
Double Excitation Contribution : 5.8967 %
|
||
|
||
||T1||/||T2|| : 3.9948
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 2 | 144 | | -0.439442 |
|
||
| 5 1 | 1 3 | 57 | | 0.808488 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 1 2 3 3 | 57 56 | 9407 | -0.081007 |
|
||
| 1 1 5 1 | 26 2 1 3 | 142 56 | 9492 | 0.070354 |
|
||
| 5 5 1 5 | 23 3 2 2 | 51 142 | 24021 | -0.057045 |
|
||
| 1 5 5 5 | 20 2 1 2 | 136 141 | 23936 | 0.053375 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9297
|
||
|
||
Printed all single excitations greater than 0.194014
|
||
|
||
Printed all double excitations greater than 0.048566
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.7473 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8781 %
|
||
|
||
Double Excitation Contribution : 4.1219 %
|
||
|
||
||T1||/||T2|| : 4.8230
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 85 | | 0.652647 |
|
||
| 6 2 | 2 1 | 86 | | 0.227212 |
|
||
| 7 3 | 1 1 | 101 | | -0.652647 |
|
||
| 7 3 | 2 1 | 102 | | -0.227212 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 1 1 | 1 3 3 3 | 33 33 | 32071 | 0.063396 |
|
||
| 7 3 1 1 | 1 3 3 3 | 33 33 | 44839 | -0.063396 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9814
|
||
|
||
Printed all single excitations greater than 0.195835
|
||
|
||
Printed all double excitations greater than 0.040605
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.6023 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.0203 %
|
||
|
||
Double Excitation Contribution : 7.9797 %
|
||
|
||
||T1||/||T2|| : 3.3958
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 2 | 144 | | 0.766428 |
|
||
| 1 5 | 2 2 | 145 | | -0.213053 |
|
||
| 5 1 | 1 3 | 57 | | 0.462979 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 2 | 27 2 1 1 | 143 83 | 14083 | 0.073417 |
|
||
| 1 2 5 2 | 24 3 1 1 | 140 84 | 14250 | 0.065407 |
|
||
| 6 3 2 3 | 11 3 1 1 | 95 99 | 16755 | 0.073417 |
|
||
| 6 3 2 3 | 8 4 1 1 | 92 100 | 16922 | 0.065407 |
|
||
| 1 5 5 5 | 20 2 1 2 | 136 141 | 23936 | -0.097671 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9360
|
||
|
||
Printed all single excitations greater than 0.191854
|
||
|
||
Printed all double excitations greater than 0.056497
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.646871
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.610690 16.617731
|
||
2 0.615457 16.747445
|
||
3 0.646875 17.602356
|
||
|
||
Converged root to diff. -0.000004 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 3 -108.515780974496863
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.6177 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.1033 %
|
||
|
||
Double Excitation Contribution : 5.8967 %
|
||
|
||
||T1||/||T2|| : 3.9948
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 2 | 144 | | -0.439418 |
|
||
| 5 1 | 1 3 | 57 | | 0.808503 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 1 2 3 3 | 57 56 | 9407 | -0.081007 |
|
||
| 1 1 5 1 | 26 2 1 3 | 142 56 | 9492 | 0.070355 |
|
||
| 5 5 1 5 | 23 3 2 2 | 51 142 | 24021 | -0.057044 |
|
||
| 1 5 5 5 | 20 2 1 2 | 136 141 | 23936 | 0.053373 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9297
|
||
|
||
Printed all single excitations greater than 0.194014
|
||
|
||
Printed all double excitations greater than 0.048566
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.7474 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8781 %
|
||
|
||
Double Excitation Contribution : 4.1219 %
|
||
|
||
||T1||/||T2|| : 4.8230
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 85 | | 0.652647 |
|
||
| 6 2 | 2 1 | 86 | | 0.227212 |
|
||
| 7 3 | 1 1 | 101 | | -0.652647 |
|
||
| 7 3 | 2 1 | 102 | | -0.227212 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 1 1 | 1 3 3 3 | 33 33 | 32071 | 0.063396 |
|
||
| 7 3 1 1 | 1 3 3 3 | 33 33 | 44839 | -0.063396 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9814
|
||
|
||
Printed all single excitations greater than 0.195835
|
||
|
||
Printed all double excitations greater than 0.040605
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.6024 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.0223 %
|
||
|
||
Double Excitation Contribution : 7.9777 %
|
||
|
||
||T1||/||T2|| : 3.3963
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 2 | 144 | | 0.766446 |
|
||
| 1 5 | 2 2 | 145 | | -0.213047 |
|
||
| 5 1 | 1 3 | 57 | | 0.462973 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 2 | 27 2 1 1 | 143 83 | 14083 | 0.073403 |
|
||
| 1 2 5 2 | 24 3 1 1 | 140 84 | 14250 | 0.065402 |
|
||
| 6 3 2 3 | 11 3 1 1 | 95 99 | 16755 | 0.073403 |
|
||
| 6 3 2 3 | 8 4 1 1 | 92 100 | 16922 | 0.065402 |
|
||
| 1 5 5 5 | 20 2 1 2 | 136 141 | 23936 | -0.097650 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9360
|
||
|
||
Printed all single excitations greater than 0.191857
|
||
|
||
Printed all double excitations greater than 0.056490
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.615457
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.610716 16.618440
|
||
2 0.615524 16.749268
|
||
|
||
Converged root to diff. -0.000067 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 2 -108.547131366399711
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.6184 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.1173 %
|
||
|
||
Double Excitation Contribution : 5.8827 %
|
||
|
||
||T1||/||T2|| : 3.9999
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 2 | 144 | | -0.439437 |
|
||
| 5 1 | 1 3 | 57 | | 0.808602 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 1 2 3 3 | 57 56 | 9407 | -0.080852 |
|
||
| 1 1 5 1 | 26 2 1 3 | 142 56 | 9492 | 0.070234 |
|
||
| 5 5 1 5 | 23 3 2 2 | 51 142 | 24021 | -0.056964 |
|
||
| 1 5 5 5 | 20 2 1 2 | 136 141 | 23936 | 0.053304 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9298
|
||
|
||
Printed all single excitations greater than 0.194028
|
||
|
||
Printed all double excitations greater than 0.048509
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.7493 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8859 %
|
||
|
||
Double Excitation Contribution : 4.1141 %
|
||
|
||
||T1||/||T2|| : 4.8277
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 85 | | 0.652678 |
|
||
| 6 2 | 2 1 | 86 | | 0.227208 |
|
||
| 7 3 | 1 1 | 101 | | -0.652678 |
|
||
| 7 3 | 2 1 | 102 | | -0.227208 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 1 1 | 1 3 3 3 | 33 33 | 32071 | 0.063262 |
|
||
| 7 3 1 1 | 1 3 3 3 | 33 33 | 44839 | -0.063262 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9814
|
||
|
||
Printed all single excitations greater than 0.195843
|
||
|
||
Printed all double excitations greater than 0.040567
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.610716
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.610717 16.618454
|
||
|
||
Converged root to diff. -0.000001 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 1 -108.551938692844743
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.6185 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.1173 %
|
||
|
||
Double Excitation Contribution : 5.8827 %
|
||
|
||
||T1||/||T2|| : 3.9999
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 2 | 144 | | -0.439437 |
|
||
| 5 1 | 1 3 | 57 | | 0.808602 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 1 2 3 3 | 57 56 | 9407 | -0.080852 |
|
||
| 1 1 5 1 | 26 2 1 3 | 142 56 | 9492 | 0.070234 |
|
||
| 5 5 1 5 | 23 3 2 2 | 51 142 | 24021 | -0.056964 |
|
||
| 1 5 5 5 | 20 2 1 2 | 136 141 | 23936 | 0.053304 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9298
|
||
|
||
Printed all single excitations greater than 0.194028
|
||
|
||
Printed all double excitations greater than 0.048509
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 118102
|
||
Converging for 3 roots.
|
||
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.587835
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5339729679 14.5301435875
|
||
2 0.5745770809 15.6350377071
|
||
3 0.5852302197 15.9249243604
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -108.628682699631455
|
||
@@ 5 2 -108.588078586620583
|
||
@@ 5 3 -108.577425447806220
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.5301 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2925 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1752 % / 0.5323 %
|
||
|
||
||T1||/||T2|| : 11.8463
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 85 | | 0.610206 |
|
||
| 6 2 | 2 1 | 86 | | 0.296386 |
|
||
| 7 3 | 1 1 | 101 | | 0.610206 |
|
||
| 7 3 | 2 1 | 102 | | 0.296386 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 1 2 3 3 | 57 56 | (-) 9407 | 0.003972 |
|
||
| 5 1 1 1 | 28 2 3 3 | 84 56 | (-) 9434 | 0.005685 |
|
||
| 6 1 2 1 | 15 2 1 3 | 99 56 | (-) 9449 | 0.005685 |
|
||
| 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | 0.007541 |
|
||
| 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | 0.008947 |
|
||
| 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | 0.006483 |
|
||
| 5 2 1 2 | 4 3 3 1 | 60 84 | (-) 14170 | -0.005554 |
|
||
| 5 2 1 2 | 7 3 3 1 | 63 84 | (-) 14173 | -0.003940 |
|
||
| 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | 0.007339 |
|
||
| 5 2 1 2 | 24 5 2 1 | 52 86 | (-) 14502 | 0.003826 |
|
||
| 1 2 5 2 | 2 2 1 1 | 118 83 | (+) 14058 | 0.003391 |
|
||
| 1 2 5 2 | 3 2 1 1 | 119 83 | (+) 14059 | 0.003867 |
|
||
| 1 2 5 2 | 27 2 1 1 | 143 83 | (+) 14083 | -0.007126 |
|
||
| 1 2 5 2 | 1 2 2 1 | 144 83 | (+) 14084 | -0.003367 |
|
||
| 1 2 5 2 | 1 2 2 1 | 144 83 | (-) 14084 | 0.006868 |
|
||
| 1 2 5 2 | 3 2 2 1 | 146 83 | (-) 14086 | 0.005060 |
|
||
| 1 2 5 2 | 4 2 2 1 | 147 83 | (+) 14087 | -0.003981 |
|
||
| 1 2 5 2 | 4 2 2 1 | 147 83 | (-) 14087 | 0.004517 |
|
||
| 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | 0.011429 |
|
||
| 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | -0.010147 |
|
||
| 1 2 5 2 | 21 4 1 1 | 137 85 | (-) 14417 | -0.003910 |
|
||
| 1 2 5 2 | 18 5 1 1 | 134 86 | (-) 14584 | 0.003952 |
|
||
| 5 3 1 3 | 14 3 3 1 | 70 99 | (+) 16730 | -0.003391 |
|
||
| 5 3 1 3 | 15 3 3 1 | 71 99 | (+) 16731 | 0.003867 |
|
||
| 5 3 1 3 | 12 4 1 1 | 12 100 | (-) 16842 | -0.005554 |
|
||
| 5 3 1 3 | 15 4 1 1 | 15 100 | (-) 16845 | -0.003940 |
|
||
| 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | 0.007339 |
|
||
| 5 3 1 3 | 4 6 1 1 | 4 102 | (-) 17174 | 0.003826 |
|
||
| 6 3 2 3 | 11 3 1 1 | 95 99 | (+) 16755 | -0.007126 |
|
||
| 6 3 2 3 | 12 3 1 1 | 96 99 | (+) 16756 | -0.003367 |
|
||
| 6 3 2 3 | 12 3 1 1 | 96 99 | (-) 16756 | 0.006868 |
|
||
| 6 3 2 3 | 14 3 1 1 | 98 99 | (-) 16758 | 0.005060 |
|
||
| 6 3 2 3 | 15 3 1 1 | 99 99 | (+) 16759 | -0.003981 |
|
||
| 6 3 2 3 | 15 3 1 1 | 99 99 | (-) 16759 | 0.004517 |
|
||
| 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | -0.010147 |
|
||
| 6 3 2 3 | 5 5 1 1 | 89 101 | (-) 17089 | -0.003910 |
|
||
| 6 3 2 3 | 2 6 1 1 | 86 102 | (-) 17256 | 0.003952 |
|
||
| 1 3 5 3 | 6 3 1 1 | 122 99 | (+) 16782 | -0.006640 |
|
||
| 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | 0.008947 |
|
||
| 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | 0.007720 |
|
||
| 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | 0.006483 |
|
||
| 1 3 5 3 | 10 3 1 1 | 126 99 | (+) 16786 | -0.004876 |
|
||
| 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | 0.011429 |
|
||
| 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | 0.007541 |
|
||
| 1 3 5 3 | 4 4 1 1 | 120 100 | (+) 16950 | 0.003733 |
|
||
| 1 3 5 3 | 5 4 1 1 | 121 100 | (+) 16951 | 0.004171 |
|
||
| 5 5 1 5 | 8 3 1 2 | 8 142 | (-) 23978 | -0.005755 |
|
||
| 5 5 1 5 | 10 3 1 2 | 10 142 | (-) 23980 | -0.004493 |
|
||
| 5 5 1 5 | 12 3 1 2 | 12 142 | (-) 23982 | 0.003548 |
|
||
| 1 5 5 5 | 20 2 2 2 | 163 141 | (-) 23963 | -0.005755 |
|
||
| 1 5 5 5 | 22 2 2 2 | 165 141 | (-) 23965 | -0.004493 |
|
||
| 1 5 5 5 | 24 2 2 2 | 167 141 | (-) 23967 | 0.003548 |
|
||
| 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 30217 | -0.003434 |
|
||
| 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | 0.007648 |
|
||
| 6 2 1 1 | 4 2 2 2 | 20 17 | (-) 30234 | 0.006011 |
|
||
| 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | -0.007649 |
|
||
| 6 2 1 1 | 10 2 3 2 | 42 17 | (-) 30256 | -0.006009 |
|
||
| 6 2 1 1 | 14 3 1 2 | 14 18 | (-) 30342 | 0.004365 |
|
||
| 6 2 1 1 | 7 3 3 2 | 39 18 | (-) 30367 | -0.004366 |
|
||
| 6 2 1 1 | 9 3 1 3 | 9 33 | (-) 32047 | -0.008494 |
|
||
| 6 2 1 1 | 2 3 3 3 | 34 33 | (-) 32072 | -0.004856 |
|
||
| 6 2 1 1 | 7 4 1 3 | 7 34 | (-) 32159 | -0.004092 |
|
||
| 6 2 1 1 | 15 4 2 3 | 31 34 | (-) 32183 | 0.004191 |
|
||
| 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | -0.004801 |
|
||
| 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | -0.006081 |
|
||
| 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | 0.008495 |
|
||
| 2 2 5 1 | 12 3 1 3 | 96 33 | (-) 32134 | 0.004092 |
|
||
| 6 1 1 2 | 1 4 1 1 | 1 49 | (+) 33863 | -0.005292 |
|
||
| 2 1 5 2 | 12 5 2 1 | 111 50 | (+) 34087 | -0.004795 |
|
||
| 2 1 5 2 | 12 5 2 1 | 111 50 | (-) 34087 | 0.005810 |
|
||
| 2 1 5 2 | 13 5 2 1 | 112 50 | (-) 34088 | 0.004231 |
|
||
| 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | -0.008173 |
|
||
| 2 1 5 2 | 11 6 2 1 | 110 51 | (-) 34200 | -0.004586 |
|
||
| 2 1 5 2 | 8 7 2 1 | 107 52 | (-) 34311 | 0.003788 |
|
||
| 2 1 5 2 | 9 7 2 1 | 108 52 | (+) 34312 | -0.003686 |
|
||
| 2 1 5 2 | 6 8 2 1 | 105 53 | (-) 34423 | 0.004220 |
|
||
| 2 1 5 2 | 2 10 2 1 | 101 55 | (-) 34647 | -0.005119 |
|
||
| 2 1 5 2 | 3 10 2 1 | 102 55 | (-) 34648 | -0.003481 |
|
||
| 6 4 1 3 | 10 4 1 1 | 10 76 | (+) 36950 | -0.005706 |
|
||
| 5 4 2 3 | 11 4 1 1 | 59 76 | (-) 36999 | -0.008172 |
|
||
| 5 4 2 3 | 12 4 1 1 | 60 76 | (-) 37000 | -0.004585 |
|
||
| 5 4 2 3 | 9 5 1 1 | 57 77 | (-) 37111 | 0.005121 |
|
||
| 5 4 2 3 | 10 5 1 1 | 58 77 | (-) 37112 | 0.003482 |
|
||
| 6 6 1 5 | 13 3 1 2 | 13 99 | (-) 39575 | -0.003619 |
|
||
| 6 6 1 5 | 11 4 1 2 | 11 100 | (-) 39687 | -0.004001 |
|
||
| 6 6 1 5 | 5 7 1 2 | 5 103 | (-) 40023 | 0.003522 |
|
||
| 7 3 1 1 | 3 2 1 2 | 3 17 | (-) 42985 | -0.003434 |
|
||
| 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | -0.007649 |
|
||
| 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 42997 | -0.006009 |
|
||
| 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | -0.007648 |
|
||
| 7 3 1 1 | 12 2 2 2 | 28 17 | (-) 43010 | -0.006011 |
|
||
| 7 3 1 1 | 12 3 1 2 | 12 18 | (-) 43108 | -0.004366 |
|
||
| 7 3 1 1 | 6 3 2 2 | 22 18 | (-) 43118 | -0.004365 |
|
||
| 7 3 1 1 | 2 3 3 3 | 34 33 | (-) 44840 | -0.004856 |
|
||
| 7 3 1 1 | 15 4 2 3 | 31 34 | (-) 44951 | 0.004191 |
|
||
| 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | -0.004801 |
|
||
| 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | -0.006081 |
|
||
| 3 3 5 1 | 12 2 1 3 | 96 32 | (-) 44788 | -0.008494 |
|
||
| 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | -0.008495 |
|
||
| 3 3 5 1 | 10 3 1 3 | 94 33 | (-) 44900 | -0.004092 |
|
||
| 3 3 5 1 | 5 3 2 3 | 104 33 | (-) 44910 | -0.004092 |
|
||
| 7 4 1 2 | 1 4 1 1 | 1 49 | (-) 46631 | -0.008172 |
|
||
| 7 4 1 2 | 2 4 1 1 | 2 49 | (-) 46632 | -0.004585 |
|
||
| 3 4 5 2 | 14 4 2 1 | 113 49 | (-) 46743 | 0.005121 |
|
||
| 3 4 5 2 | 15 4 2 1 | 114 49 | (-) 46744 | 0.003482 |
|
||
| 7 1 1 3 | 10 6 3 1 | 42 59 | (+) 47812 | -0.005707 |
|
||
| 3 1 5 3 | 15 3 1 1 | 99 56 | (+) 47527 | -0.005292 |
|
||
| 3 1 5 3 | 11 5 1 1 | 95 58 | (+) 47751 | -0.004795 |
|
||
| 3 1 5 3 | 11 5 1 1 | 95 58 | (-) 47751 | 0.005810 |
|
||
| 3 1 5 3 | 12 5 1 1 | 96 58 | (-) 47752 | 0.004231 |
|
||
| 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | 0.008173 |
|
||
| 3 1 5 3 | 10 6 1 1 | 94 59 | (-) 47864 | 0.004586 |
|
||
| 3 1 5 3 | 7 7 1 1 | 91 60 | (-) 47975 | 0.003788 |
|
||
| 3 1 5 3 | 8 7 1 1 | 92 60 | (+) 47976 | -0.003686 |
|
||
| 3 1 5 3 | 5 8 1 1 | 89 61 | (-) 48087 | 0.004220 |
|
||
| 3 1 5 3 | 1 10 1 1 | 85 63 | (-) 48311 | 0.005119 |
|
||
| 3 1 5 3 | 2 10 1 1 | 86 63 | (-) 48312 | 0.003481 |
|
||
| 7 7 1 5 | 13 3 1 2 | 13 99 | (-) 52343 | -0.003619 |
|
||
| 7 7 1 5 | 11 4 1 2 | 11 100 | (-) 52455 | -0.004001 |
|
||
| 7 7 1 5 | 5 7 1 2 | 5 103 | (-) 52791 | 0.003522 |
|
||
| 7 4 2 1 | 9 8 1 3 | 33 24 | (+) 55615 | -0.003392 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 40 | (+) 56735 | -0.003392 |
|
||
| 8 2 1 3 | 1 1 3 1 | 17 40 | (+) 56751 | 0.006640 |
|
||
| 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | -0.007720 |
|
||
| 8 2 1 3 | 5 1 3 1 | 21 40 | (+) 56755 | 0.004876 |
|
||
| 8 2 1 3 | 8 2 2 1 | 16 41 | (+) 56822 | -0.003733 |
|
||
| 8 2 1 3 | 1 2 3 1 | 17 41 | (+) 56823 | -0.004171 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9615
|
||
|
||
|
||
Printed all single excitations greater than 0.199291
|
||
|
||
|
||
Printed all double excitations greater than 0.003365
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.6350 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2539 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1490 % / 0.5971 %
|
||
|
||
||T1||/||T2|| : 11.5337
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 85 | | 0.644890 |
|
||
| 6 2 | 2 1 | 86 | | 0.273324 |
|
||
| 7 3 | 1 1 | 101 | | -0.644890 |
|
||
| 7 3 | 2 1 | 102 | | -0.273324 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | 0.008038 |
|
||
| 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | 0.008282 |
|
||
| 5 2 1 2 | 16 3 1 1 | 16 84 | (-) 14126 | -0.010106 |
|
||
| 5 2 1 2 | 19 3 1 1 | 19 84 | (-) 14129 | 0.006274 |
|
||
| 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | -0.006930 |
|
||
| 5 2 1 2 | 4 3 3 1 | 60 84 | (-) 14170 | -0.006727 |
|
||
| 5 2 1 2 | 7 3 3 1 | 63 84 | (-) 14173 | -0.004530 |
|
||
| 5 2 1 2 | 12 4 1 1 | 12 85 | (-) 14292 | -0.004149 |
|
||
| 5 2 1 2 | 13 4 1 1 | 13 85 | (-) 14293 | -0.004553 |
|
||
| 5 2 1 2 | 14 4 1 1 | 14 85 | (-) 14294 | -0.005432 |
|
||
| 5 2 1 2 | 16 4 1 1 | 16 85 | (-) 14296 | 0.004038 |
|
||
| 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | 0.003898 |
|
||
| 5 2 1 2 | 9 5 1 1 | 9 86 | (-) 14459 | -0.003867 |
|
||
| 5 2 1 2 | 11 5 1 1 | 11 86 | (-) 14461 | -0.003689 |
|
||
| 5 2 1 2 | 8 6 1 1 | 8 87 | (-) 14628 | 0.003901 |
|
||
| 1 2 5 2 | 3 2 1 1 | 119 83 | (+) 14059 | 0.004154 |
|
||
| 1 2 5 2 | 27 2 1 1 | 143 83 | (+) 14083 | -0.005637 |
|
||
| 1 2 5 2 | 27 2 1 1 | 143 83 | (-) 14083 | 0.005585 |
|
||
| 1 2 5 2 | 1 2 2 1 | 144 83 | (+) 14084 | -0.004777 |
|
||
| 1 2 5 2 | 1 2 2 1 | 144 83 | (-) 14084 | 0.007719 |
|
||
| 1 2 5 2 | 3 2 2 1 | 146 83 | (-) 14086 | 0.005398 |
|
||
| 1 2 5 2 | 4 2 2 1 | 147 83 | (+) 14087 | -0.004687 |
|
||
| 1 2 5 2 | 4 2 2 1 | 147 83 | (-) 14087 | 0.005358 |
|
||
| 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | 0.012448 |
|
||
| 1 2 5 2 | 24 3 1 1 | 140 84 | (+) 14250 | 0.003916 |
|
||
| 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | -0.006035 |
|
||
| 5 3 1 3 | 15 3 3 1 | 71 99 | (+) 16731 | -0.004154 |
|
||
| 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | 0.006930 |
|
||
| 5 3 1 3 | 12 4 1 1 | 12 100 | (-) 16842 | 0.006727 |
|
||
| 5 3 1 3 | 15 4 1 1 | 15 100 | (-) 16845 | 0.004530 |
|
||
| 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | -0.003898 |
|
||
| 6 3 2 3 | 11 3 1 1 | 95 99 | (+) 16755 | 0.005637 |
|
||
| 6 3 2 3 | 11 3 1 1 | 95 99 | (-) 16755 | -0.005585 |
|
||
| 6 3 2 3 | 12 3 1 1 | 96 99 | (+) 16756 | 0.004777 |
|
||
| 6 3 2 3 | 12 3 1 1 | 96 99 | (-) 16756 | -0.007719 |
|
||
| 6 3 2 3 | 14 3 1 1 | 98 99 | (-) 16758 | -0.005398 |
|
||
| 6 3 2 3 | 15 3 1 1 | 99 99 | (+) 16759 | 0.004687 |
|
||
| 6 3 2 3 | 15 3 1 1 | 99 99 | (-) 16759 | -0.005358 |
|
||
| 6 3 2 3 | 8 4 1 1 | 92 100 | (+) 16922 | -0.003916 |
|
||
| 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | 0.006035 |
|
||
| 7 3 3 3 | 16 5 1 1 | 116 101 | (-) 17116 | 0.003867 |
|
||
| 7 3 3 3 | 15 6 1 1 | 115 102 | (-) 17285 | -0.003901 |
|
||
| 1 3 5 3 | 6 3 1 1 | 122 99 | (+) 16782 | 0.007508 |
|
||
| 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | -0.008282 |
|
||
| 1 3 5 3 | 7 3 1 1 | 123 99 | (-) 16783 | 0.010106 |
|
||
| 1 3 5 3 | 8 3 1 1 | 124 99 | (+) 16784 | 0.006729 |
|
||
| 1 3 5 3 | 10 3 1 1 | 126 99 | (-) 16786 | -0.006274 |
|
||
| 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | -0.012448 |
|
||
| 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | -0.008038 |
|
||
| 1 3 5 3 | 3 4 1 1 | 119 100 | (-) 16949 | 0.004149 |
|
||
| 1 3 5 3 | 4 4 1 1 | 120 100 | (+) 16950 | 0.003642 |
|
||
| 1 3 5 3 | 4 4 1 1 | 120 100 | (-) 16950 | 0.004553 |
|
||
| 1 3 5 3 | 5 4 1 1 | 121 100 | (-) 16951 | 0.005432 |
|
||
| 1 3 5 3 | 7 4 1 1 | 123 100 | (-) 16953 | -0.004038 |
|
||
| 1 3 5 3 | 2 5 1 1 | 118 101 | (-) 17118 | 0.003689 |
|
||
| 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 30217 | -0.003541 |
|
||
| 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | 0.007978 |
|
||
| 6 2 1 1 | 4 2 2 2 | 20 17 | (-) 30234 | 0.006470 |
|
||
| 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | -0.004655 |
|
||
| 6 2 1 1 | 10 2 3 2 | 42 17 | (-) 30256 | -0.004874 |
|
||
| 6 2 1 1 | 14 3 1 2 | 14 18 | (-) 30342 | 0.004285 |
|
||
| 6 2 1 1 | 2 3 3 3 | 34 33 | (-) 32072 | -0.004986 |
|
||
| 6 2 1 1 | 15 4 2 3 | 31 34 | (-) 32183 | 0.004189 |
|
||
| 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | -0.004881 |
|
||
| 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | -0.006379 |
|
||
| 8 2 3 1 | 6 2 1 3 | 82 32 | (-) 32006 | 0.003601 |
|
||
| 2 2 5 1 | 3 1 2 2 | 102 16 | (-) 30202 | 0.003577 |
|
||
| 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | 0.003599 |
|
||
| 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | 0.008426 |
|
||
| 2 2 5 1 | 10 3 1 3 | 94 33 | (-) 32132 | 0.003808 |
|
||
| 2 2 5 1 | 12 3 1 3 | 96 33 | (-) 32134 | 0.004538 |
|
||
| 6 1 1 2 | 1 4 1 1 | 1 49 | (+) 33863 | -0.004814 |
|
||
| 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | 0.005971 |
|
||
| 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | 0.005067 |
|
||
| 2 1 5 2 | 12 5 2 1 | 111 50 | (+) 34087 | -0.005608 |
|
||
| 2 1 5 2 | 12 5 2 1 | 111 50 | (-) 34087 | 0.006747 |
|
||
| 2 1 5 2 | 13 5 2 1 | 112 50 | (-) 34088 | 0.004803 |
|
||
| 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | -0.008122 |
|
||
| 2 1 5 2 | 11 6 2 1 | 110 51 | (-) 34200 | -0.004704 |
|
||
| 2 1 5 2 | 8 7 2 1 | 107 52 | (-) 34311 | 0.003570 |
|
||
| 2 1 5 2 | 6 8 2 1 | 105 53 | (-) 34423 | 0.004601 |
|
||
| 2 1 5 2 | 2 10 2 1 | 101 55 | (-) 34647 | -0.005212 |
|
||
| 2 1 5 2 | 3 10 2 1 | 102 55 | (-) 34648 | -0.003571 |
|
||
| 6 6 1 5 | 11 4 1 2 | 11 100 | (-) 39687 | -0.003986 |
|
||
| 7 3 1 1 | 3 2 1 2 | 3 17 | (-) 42985 | 0.003541 |
|
||
| 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | 0.004655 |
|
||
| 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 42997 | 0.004874 |
|
||
| 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | 0.007978 |
|
||
| 7 3 1 1 | 12 2 2 2 | 28 17 | (-) 43010 | 0.006470 |
|
||
| 7 3 1 1 | 6 3 2 2 | 22 18 | (-) 43118 | 0.004285 |
|
||
| 7 3 1 1 | 2 3 3 3 | 34 33 | (-) 44840 | 0.004986 |
|
||
| 7 3 1 1 | 15 4 2 3 | 31 34 | (-) 44951 | -0.004189 |
|
||
| 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | 0.004881 |
|
||
| 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | 0.006379 |
|
||
| 5 3 3 1 | 26 2 1 3 | 82 32 | (-) 44774 | -0.003601 |
|
||
| 3 3 5 1 | 3 1 2 2 | 102 16 | (-) 42970 | -0.003577 |
|
||
| 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | -0.003599 |
|
||
| 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | 0.008426 |
|
||
| 3 3 5 1 | 3 3 2 3 | 102 33 | (-) 44908 | -0.003808 |
|
||
| 3 3 5 1 | 5 3 2 3 | 104 33 | (-) 44910 | 0.004538 |
|
||
| 3 1 5 3 | 15 3 1 1 | 99 56 | (+) 47527 | 0.004814 |
|
||
| 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.005971 |
|
||
| 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | -0.005067 |
|
||
| 3 1 5 3 | 11 5 1 1 | 95 58 | (+) 47751 | 0.005608 |
|
||
| 3 1 5 3 | 11 5 1 1 | 95 58 | (-) 47751 | -0.006747 |
|
||
| 3 1 5 3 | 12 5 1 1 | 96 58 | (-) 47752 | -0.004803 |
|
||
| 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | -0.008122 |
|
||
| 3 1 5 3 | 10 6 1 1 | 94 59 | (-) 47864 | -0.004704 |
|
||
| 3 1 5 3 | 7 7 1 1 | 91 60 | (-) 47975 | -0.003570 |
|
||
| 3 1 5 3 | 5 8 1 1 | 89 61 | (-) 48087 | -0.004601 |
|
||
| 3 1 5 3 | 1 10 1 1 | 85 63 | (-) 48311 | -0.005212 |
|
||
| 3 1 5 3 | 2 10 1 1 | 86 63 | (-) 48312 | -0.003571 |
|
||
| 7 7 1 5 | 11 4 1 2 | 11 100 | (-) 52455 | 0.003986 |
|
||
| 7 4 2 1 | 9 8 1 3 | 33 24 | (+) 55615 | 0.003692 |
|
||
| 7 4 2 1 | 9 8 1 3 | 33 24 | (-) 55615 | 0.004423 |
|
||
| 7 4 2 1 | 10 8 1 3 | 34 24 | (-) 55616 | 0.004158 |
|
||
| 6 4 3 1 | 1 8 1 3 | 41 24 | (-) 55623 | 0.006014 |
|
||
| 4 4 5 1 | 3 8 2 3 | 67 24 | (-) 55649 | -0.004850 |
|
||
| 8 3 1 2 | 7 1 2 1 | 15 25 | (-) 55669 | -0.005294 |
|
||
| 8 3 1 2 | 8 1 2 1 | 16 25 | (-) 55670 | 0.003717 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 40 | (+) 56735 | -0.003692 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 40 | (-) 56735 | -0.004423 |
|
||
| 8 2 1 3 | 2 1 1 1 | 2 40 | (-) 56736 | -0.004158 |
|
||
| 8 2 1 3 | 1 1 2 1 | 9 40 | (-) 56743 | -0.006014 |
|
||
| 8 2 1 3 | 1 1 3 1 | 17 40 | (+) 56751 | 0.007508 |
|
||
| 8 2 1 3 | 3 1 3 1 | 19 40 | (+) 56753 | 0.006729 |
|
||
| 8 2 1 3 | 4 1 3 1 | 20 40 | (-) 56754 | 0.004850 |
|
||
| 8 2 1 3 | 8 2 2 1 | 16 41 | (+) 56822 | 0.003642 |
|
||
| 6 2 3 3 | 15 1 1 1 | 55 40 | (-) 56789 | 0.005294 |
|
||
| 6 2 3 3 | 16 1 1 1 | 56 40 | (-) 56790 | -0.003717 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9926
|
||
|
||
|
||
Printed all single excitations greater than 0.199252
|
||
|
||
|
||
Printed all double excitations greater than 0.003455
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.9249 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6911 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2612 % / 1.0477 %
|
||
|
||
||T1||/||T2|| : 8.6833
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 2 | 144 | | -0.526646 |
|
||
| 5 1 | 1 3 | 57 | | 0.775451 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 1 2 3 3 | 57 56 | (-) 9407 | 0.023800 |
|
||
| 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | 0.025451 |
|
||
| 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | 0.025451 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9384
|
||
|
||
|
||
Printed all single excitations greater than 0.198687
|
||
|
||
|
||
Printed all double excitations greater than 0.022882
|
||
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.585230
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.533974 14.530161
|
||
2 0.574579 15.635076
|
||
3 0.585228 15.924853
|
||
|
||
Converged root to diff. 0.000003 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 3 -108.577428076665512
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.5302 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2925 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1752 % / 0.5323 %
|
||
|
||
||T1||/||T2|| : 11.8463
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 85 | | 0.610201 |
|
||
| 6 2 | 2 1 | 86 | | 0.296385 |
|
||
| 7 3 | 1 1 | 101 | | 0.610201 |
|
||
| 7 3 | 2 1 | 102 | | 0.296385 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 1 2 3 3 | 57 56 | (-) 9407 | 0.003972 |
|
||
| 5 1 1 1 | 28 2 3 3 | 84 56 | (-) 9434 | 0.005685 |
|
||
| 6 1 2 1 | 15 2 1 3 | 99 56 | (-) 9449 | 0.005685 |
|
||
| 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | 0.007541 |
|
||
| 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | 0.008947 |
|
||
| 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | 0.006483 |
|
||
| 5 2 1 2 | 4 3 3 1 | 60 84 | (-) 14170 | -0.005554 |
|
||
| 5 2 1 2 | 7 3 3 1 | 63 84 | (-) 14173 | -0.003940 |
|
||
| 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | 0.007340 |
|
||
| 5 2 1 2 | 24 5 2 1 | 52 86 | (-) 14502 | 0.003826 |
|
||
| 1 2 5 2 | 2 2 1 1 | 118 83 | (+) 14058 | 0.003391 |
|
||
| 1 2 5 2 | 3 2 1 1 | 119 83 | (+) 14059 | 0.003867 |
|
||
| 1 2 5 2 | 27 2 1 1 | 143 83 | (+) 14083 | -0.007126 |
|
||
| 1 2 5 2 | 1 2 2 1 | 144 83 | (+) 14084 | -0.003366 |
|
||
| 1 2 5 2 | 1 2 2 1 | 144 83 | (-) 14084 | 0.006868 |
|
||
| 1 2 5 2 | 3 2 2 1 | 146 83 | (-) 14086 | 0.005060 |
|
||
| 1 2 5 2 | 4 2 2 1 | 147 83 | (+) 14087 | -0.003981 |
|
||
| 1 2 5 2 | 4 2 2 1 | 147 83 | (-) 14087 | 0.004517 |
|
||
| 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | 0.011429 |
|
||
| 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | -0.010147 |
|
||
| 1 2 5 2 | 21 4 1 1 | 137 85 | (-) 14417 | -0.003910 |
|
||
| 1 2 5 2 | 18 5 1 1 | 134 86 | (-) 14584 | 0.003952 |
|
||
| 5 3 1 3 | 14 3 3 1 | 70 99 | (+) 16730 | -0.003391 |
|
||
| 5 3 1 3 | 15 3 3 1 | 71 99 | (+) 16731 | 0.003867 |
|
||
| 5 3 1 3 | 12 4 1 1 | 12 100 | (-) 16842 | -0.005554 |
|
||
| 5 3 1 3 | 15 4 1 1 | 15 100 | (-) 16845 | -0.003940 |
|
||
| 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | 0.007340 |
|
||
| 5 3 1 3 | 4 6 1 1 | 4 102 | (-) 17174 | 0.003826 |
|
||
| 6 3 2 3 | 11 3 1 1 | 95 99 | (+) 16755 | -0.007126 |
|
||
| 6 3 2 3 | 12 3 1 1 | 96 99 | (+) 16756 | -0.003366 |
|
||
| 6 3 2 3 | 12 3 1 1 | 96 99 | (-) 16756 | 0.006868 |
|
||
| 6 3 2 3 | 14 3 1 1 | 98 99 | (-) 16758 | 0.005060 |
|
||
| 6 3 2 3 | 15 3 1 1 | 99 99 | (+) 16759 | -0.003981 |
|
||
| 6 3 2 3 | 15 3 1 1 | 99 99 | (-) 16759 | 0.004517 |
|
||
| 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | -0.010147 |
|
||
| 6 3 2 3 | 5 5 1 1 | 89 101 | (-) 17089 | -0.003910 |
|
||
| 6 3 2 3 | 2 6 1 1 | 86 102 | (-) 17256 | 0.003952 |
|
||
| 1 3 5 3 | 6 3 1 1 | 122 99 | (+) 16782 | -0.006640 |
|
||
| 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | 0.008947 |
|
||
| 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | 0.007720 |
|
||
| 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | 0.006483 |
|
||
| 1 3 5 3 | 10 3 1 1 | 126 99 | (+) 16786 | -0.004876 |
|
||
| 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | 0.011429 |
|
||
| 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | 0.007541 |
|
||
| 1 3 5 3 | 4 4 1 1 | 120 100 | (+) 16950 | 0.003733 |
|
||
| 1 3 5 3 | 5 4 1 1 | 121 100 | (+) 16951 | 0.004171 |
|
||
| 5 5 1 5 | 8 3 1 2 | 8 142 | (-) 23978 | -0.005755 |
|
||
| 5 5 1 5 | 10 3 1 2 | 10 142 | (-) 23980 | -0.004493 |
|
||
| 5 5 1 5 | 12 3 1 2 | 12 142 | (-) 23982 | 0.003548 |
|
||
| 1 5 5 5 | 20 2 2 2 | 163 141 | (-) 23963 | -0.005755 |
|
||
| 1 5 5 5 | 22 2 2 2 | 165 141 | (-) 23965 | -0.004493 |
|
||
| 1 5 5 5 | 24 2 2 2 | 167 141 | (-) 23967 | 0.003548 |
|
||
| 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 30217 | -0.003434 |
|
||
| 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | 0.007648 |
|
||
| 6 2 1 1 | 4 2 2 2 | 20 17 | (-) 30234 | 0.006011 |
|
||
| 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | -0.007649 |
|
||
| 6 2 1 1 | 10 2 3 2 | 42 17 | (-) 30256 | -0.006009 |
|
||
| 6 2 1 1 | 14 3 1 2 | 14 18 | (-) 30342 | 0.004365 |
|
||
| 6 2 1 1 | 7 3 3 2 | 39 18 | (-) 30367 | -0.004366 |
|
||
| 6 2 1 1 | 9 3 1 3 | 9 33 | (-) 32047 | -0.008494 |
|
||
| 6 2 1 1 | 2 3 3 3 | 34 33 | (-) 32072 | -0.004856 |
|
||
| 6 2 1 1 | 7 4 1 3 | 7 34 | (-) 32159 | -0.004091 |
|
||
| 6 2 1 1 | 15 4 2 3 | 31 34 | (-) 32183 | 0.004191 |
|
||
| 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | -0.004801 |
|
||
| 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | -0.006081 |
|
||
| 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | 0.008495 |
|
||
| 2 2 5 1 | 12 3 1 3 | 96 33 | (-) 32134 | 0.004092 |
|
||
| 6 1 1 2 | 1 4 1 1 | 1 49 | (+) 33863 | -0.005292 |
|
||
| 2 1 5 2 | 12 5 2 1 | 111 50 | (+) 34087 | -0.004795 |
|
||
| 2 1 5 2 | 12 5 2 1 | 111 50 | (-) 34087 | 0.005810 |
|
||
| 2 1 5 2 | 13 5 2 1 | 112 50 | (-) 34088 | 0.004231 |
|
||
| 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | -0.008173 |
|
||
| 2 1 5 2 | 11 6 2 1 | 110 51 | (-) 34200 | -0.004586 |
|
||
| 2 1 5 2 | 8 7 2 1 | 107 52 | (-) 34311 | 0.003788 |
|
||
| 2 1 5 2 | 9 7 2 1 | 108 52 | (+) 34312 | -0.003686 |
|
||
| 2 1 5 2 | 6 8 2 1 | 105 53 | (-) 34423 | 0.004220 |
|
||
| 2 1 5 2 | 2 10 2 1 | 101 55 | (-) 34647 | -0.005119 |
|
||
| 2 1 5 2 | 3 10 2 1 | 102 55 | (-) 34648 | -0.003481 |
|
||
| 6 4 1 3 | 10 4 1 1 | 10 76 | (+) 36950 | -0.005706 |
|
||
| 5 4 2 3 | 11 4 1 1 | 59 76 | (-) 36999 | -0.008172 |
|
||
| 5 4 2 3 | 12 4 1 1 | 60 76 | (-) 37000 | -0.004585 |
|
||
| 5 4 2 3 | 9 5 1 1 | 57 77 | (-) 37111 | 0.005121 |
|
||
| 5 4 2 3 | 10 5 1 1 | 58 77 | (-) 37112 | 0.003482 |
|
||
| 6 6 1 5 | 13 3 1 2 | 13 99 | (-) 39575 | -0.003619 |
|
||
| 6 6 1 5 | 11 4 1 2 | 11 100 | (-) 39687 | -0.004001 |
|
||
| 6 6 1 5 | 5 7 1 2 | 5 103 | (-) 40023 | 0.003522 |
|
||
| 7 3 1 1 | 3 2 1 2 | 3 17 | (-) 42985 | -0.003434 |
|
||
| 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | -0.007649 |
|
||
| 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 42997 | -0.006009 |
|
||
| 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | -0.007648 |
|
||
| 7 3 1 1 | 12 2 2 2 | 28 17 | (-) 43010 | -0.006011 |
|
||
| 7 3 1 1 | 12 3 1 2 | 12 18 | (-) 43108 | -0.004366 |
|
||
| 7 3 1 1 | 6 3 2 2 | 22 18 | (-) 43118 | -0.004365 |
|
||
| 7 3 1 1 | 2 3 3 3 | 34 33 | (-) 44840 | -0.004856 |
|
||
| 7 3 1 1 | 15 4 2 3 | 31 34 | (-) 44951 | 0.004191 |
|
||
| 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | -0.004801 |
|
||
| 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | -0.006081 |
|
||
| 3 3 5 1 | 12 2 1 3 | 96 32 | (-) 44788 | -0.008494 |
|
||
| 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | -0.008495 |
|
||
| 3 3 5 1 | 10 3 1 3 | 94 33 | (-) 44900 | -0.004091 |
|
||
| 3 3 5 1 | 5 3 2 3 | 104 33 | (-) 44910 | -0.004092 |
|
||
| 7 4 1 2 | 1 4 1 1 | 1 49 | (-) 46631 | -0.008172 |
|
||
| 7 4 1 2 | 2 4 1 1 | 2 49 | (-) 46632 | -0.004585 |
|
||
| 3 4 5 2 | 14 4 2 1 | 113 49 | (-) 46743 | 0.005121 |
|
||
| 3 4 5 2 | 15 4 2 1 | 114 49 | (-) 46744 | 0.003482 |
|
||
| 7 1 1 3 | 10 6 3 1 | 42 59 | (+) 47812 | -0.005707 |
|
||
| 3 1 5 3 | 15 3 1 1 | 99 56 | (+) 47527 | -0.005292 |
|
||
| 3 1 5 3 | 11 5 1 1 | 95 58 | (+) 47751 | -0.004795 |
|
||
| 3 1 5 3 | 11 5 1 1 | 95 58 | (-) 47751 | 0.005810 |
|
||
| 3 1 5 3 | 12 5 1 1 | 96 58 | (-) 47752 | 0.004231 |
|
||
| 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | 0.008173 |
|
||
| 3 1 5 3 | 10 6 1 1 | 94 59 | (-) 47864 | 0.004586 |
|
||
| 3 1 5 3 | 7 7 1 1 | 91 60 | (-) 47975 | 0.003788 |
|
||
| 3 1 5 3 | 8 7 1 1 | 92 60 | (+) 47976 | -0.003686 |
|
||
| 3 1 5 3 | 5 8 1 1 | 89 61 | (-) 48087 | 0.004220 |
|
||
| 3 1 5 3 | 1 10 1 1 | 85 63 | (-) 48311 | 0.005119 |
|
||
| 3 1 5 3 | 2 10 1 1 | 86 63 | (-) 48312 | 0.003481 |
|
||
| 7 7 1 5 | 13 3 1 2 | 13 99 | (-) 52343 | -0.003619 |
|
||
| 7 7 1 5 | 11 4 1 2 | 11 100 | (-) 52455 | -0.004001 |
|
||
| 7 7 1 5 | 5 7 1 2 | 5 103 | (-) 52791 | 0.003522 |
|
||
| 7 4 2 1 | 9 8 1 3 | 33 24 | (+) 55615 | -0.003392 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 40 | (+) 56735 | -0.003392 |
|
||
| 8 2 1 3 | 1 1 3 1 | 17 40 | (+) 56751 | 0.006640 |
|
||
| 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | -0.007720 |
|
||
| 8 2 1 3 | 5 1 3 1 | 21 40 | (+) 56755 | 0.004876 |
|
||
| 8 2 1 3 | 8 2 2 1 | 16 41 | (+) 56822 | -0.003733 |
|
||
| 8 2 1 3 | 1 2 3 1 | 17 41 | (+) 56823 | -0.004171 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9615
|
||
|
||
|
||
Printed all single excitations greater than 0.199291
|
||
|
||
|
||
Printed all double excitations greater than 0.003365
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.6351 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2539 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1490 % / 0.5971 %
|
||
|
||
||T1||/||T2|| : 11.5337
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 85 | | 0.644890 |
|
||
| 6 2 | 2 1 | 86 | | 0.273324 |
|
||
| 7 3 | 1 1 | 101 | | -0.644890 |
|
||
| 7 3 | 2 1 | 102 | | -0.273324 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | 0.008038 |
|
||
| 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | 0.008282 |
|
||
| 5 2 1 2 | 16 3 1 1 | 16 84 | (-) 14126 | -0.010106 |
|
||
| 5 2 1 2 | 19 3 1 1 | 19 84 | (-) 14129 | 0.006274 |
|
||
| 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | -0.006930 |
|
||
| 5 2 1 2 | 4 3 3 1 | 60 84 | (-) 14170 | -0.006727 |
|
||
| 5 2 1 2 | 7 3 3 1 | 63 84 | (-) 14173 | -0.004530 |
|
||
| 5 2 1 2 | 12 4 1 1 | 12 85 | (-) 14292 | -0.004149 |
|
||
| 5 2 1 2 | 13 4 1 1 | 13 85 | (-) 14293 | -0.004553 |
|
||
| 5 2 1 2 | 14 4 1 1 | 14 85 | (-) 14294 | -0.005432 |
|
||
| 5 2 1 2 | 16 4 1 1 | 16 85 | (-) 14296 | 0.004038 |
|
||
| 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | 0.003898 |
|
||
| 5 2 1 2 | 9 5 1 1 | 9 86 | (-) 14459 | -0.003867 |
|
||
| 5 2 1 2 | 11 5 1 1 | 11 86 | (-) 14461 | -0.003689 |
|
||
| 5 2 1 2 | 8 6 1 1 | 8 87 | (-) 14628 | 0.003901 |
|
||
| 1 2 5 2 | 3 2 1 1 | 119 83 | (+) 14059 | 0.004154 |
|
||
| 1 2 5 2 | 27 2 1 1 | 143 83 | (+) 14083 | -0.005637 |
|
||
| 1 2 5 2 | 27 2 1 1 | 143 83 | (-) 14083 | 0.005585 |
|
||
| 1 2 5 2 | 1 2 2 1 | 144 83 | (+) 14084 | -0.004777 |
|
||
| 1 2 5 2 | 1 2 2 1 | 144 83 | (-) 14084 | 0.007719 |
|
||
| 1 2 5 2 | 3 2 2 1 | 146 83 | (-) 14086 | 0.005398 |
|
||
| 1 2 5 2 | 4 2 2 1 | 147 83 | (+) 14087 | -0.004687 |
|
||
| 1 2 5 2 | 4 2 2 1 | 147 83 | (-) 14087 | 0.005358 |
|
||
| 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | 0.012448 |
|
||
| 1 2 5 2 | 24 3 1 1 | 140 84 | (+) 14250 | 0.003916 |
|
||
| 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | -0.006035 |
|
||
| 5 3 1 3 | 15 3 3 1 | 71 99 | (+) 16731 | -0.004154 |
|
||
| 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | 0.006930 |
|
||
| 5 3 1 3 | 12 4 1 1 | 12 100 | (-) 16842 | 0.006727 |
|
||
| 5 3 1 3 | 15 4 1 1 | 15 100 | (-) 16845 | 0.004530 |
|
||
| 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | -0.003898 |
|
||
| 6 3 2 3 | 11 3 1 1 | 95 99 | (+) 16755 | 0.005637 |
|
||
| 6 3 2 3 | 11 3 1 1 | 95 99 | (-) 16755 | -0.005585 |
|
||
| 6 3 2 3 | 12 3 1 1 | 96 99 | (+) 16756 | 0.004777 |
|
||
| 6 3 2 3 | 12 3 1 1 | 96 99 | (-) 16756 | -0.007719 |
|
||
| 6 3 2 3 | 14 3 1 1 | 98 99 | (-) 16758 | -0.005398 |
|
||
| 6 3 2 3 | 15 3 1 1 | 99 99 | (+) 16759 | 0.004687 |
|
||
| 6 3 2 3 | 15 3 1 1 | 99 99 | (-) 16759 | -0.005358 |
|
||
| 6 3 2 3 | 8 4 1 1 | 92 100 | (+) 16922 | -0.003916 |
|
||
| 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | 0.006035 |
|
||
| 7 3 3 3 | 16 5 1 1 | 116 101 | (-) 17116 | 0.003867 |
|
||
| 7 3 3 3 | 15 6 1 1 | 115 102 | (-) 17285 | -0.003901 |
|
||
| 1 3 5 3 | 6 3 1 1 | 122 99 | (+) 16782 | 0.007508 |
|
||
| 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | -0.008282 |
|
||
| 1 3 5 3 | 7 3 1 1 | 123 99 | (-) 16783 | 0.010106 |
|
||
| 1 3 5 3 | 8 3 1 1 | 124 99 | (+) 16784 | 0.006729 |
|
||
| 1 3 5 3 | 10 3 1 1 | 126 99 | (-) 16786 | -0.006274 |
|
||
| 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | -0.012448 |
|
||
| 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | -0.008038 |
|
||
| 1 3 5 3 | 3 4 1 1 | 119 100 | (-) 16949 | 0.004149 |
|
||
| 1 3 5 3 | 4 4 1 1 | 120 100 | (+) 16950 | 0.003642 |
|
||
| 1 3 5 3 | 4 4 1 1 | 120 100 | (-) 16950 | 0.004553 |
|
||
| 1 3 5 3 | 5 4 1 1 | 121 100 | (-) 16951 | 0.005432 |
|
||
| 1 3 5 3 | 7 4 1 1 | 123 100 | (-) 16953 | -0.004038 |
|
||
| 1 3 5 3 | 2 5 1 1 | 118 101 | (-) 17118 | 0.003689 |
|
||
| 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 30217 | -0.003541 |
|
||
| 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | 0.007978 |
|
||
| 6 2 1 1 | 4 2 2 2 | 20 17 | (-) 30234 | 0.006470 |
|
||
| 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | -0.004655 |
|
||
| 6 2 1 1 | 10 2 3 2 | 42 17 | (-) 30256 | -0.004874 |
|
||
| 6 2 1 1 | 14 3 1 2 | 14 18 | (-) 30342 | 0.004285 |
|
||
| 6 2 1 1 | 2 3 3 3 | 34 33 | (-) 32072 | -0.004986 |
|
||
| 6 2 1 1 | 15 4 2 3 | 31 34 | (-) 32183 | 0.004189 |
|
||
| 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | -0.004881 |
|
||
| 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | -0.006379 |
|
||
| 8 2 3 1 | 6 2 1 3 | 82 32 | (-) 32006 | 0.003601 |
|
||
| 2 2 5 1 | 3 1 2 2 | 102 16 | (-) 30202 | 0.003577 |
|
||
| 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | 0.003599 |
|
||
| 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | 0.008426 |
|
||
| 2 2 5 1 | 10 3 1 3 | 94 33 | (-) 32132 | 0.003808 |
|
||
| 2 2 5 1 | 12 3 1 3 | 96 33 | (-) 32134 | 0.004538 |
|
||
| 6 1 1 2 | 1 4 1 1 | 1 49 | (+) 33863 | -0.004814 |
|
||
| 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | 0.005971 |
|
||
| 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | 0.005067 |
|
||
| 2 1 5 2 | 12 5 2 1 | 111 50 | (+) 34087 | -0.005608 |
|
||
| 2 1 5 2 | 12 5 2 1 | 111 50 | (-) 34087 | 0.006747 |
|
||
| 2 1 5 2 | 13 5 2 1 | 112 50 | (-) 34088 | 0.004803 |
|
||
| 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | -0.008122 |
|
||
| 2 1 5 2 | 11 6 2 1 | 110 51 | (-) 34200 | -0.004704 |
|
||
| 2 1 5 2 | 8 7 2 1 | 107 52 | (-) 34311 | 0.003570 |
|
||
| 2 1 5 2 | 6 8 2 1 | 105 53 | (-) 34423 | 0.004601 |
|
||
| 2 1 5 2 | 2 10 2 1 | 101 55 | (-) 34647 | -0.005212 |
|
||
| 2 1 5 2 | 3 10 2 1 | 102 55 | (-) 34648 | -0.003571 |
|
||
| 6 6 1 5 | 11 4 1 2 | 11 100 | (-) 39687 | -0.003986 |
|
||
| 7 3 1 1 | 3 2 1 2 | 3 17 | (-) 42985 | 0.003541 |
|
||
| 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | 0.004655 |
|
||
| 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 42997 | 0.004874 |
|
||
| 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | 0.007978 |
|
||
| 7 3 1 1 | 12 2 2 2 | 28 17 | (-) 43010 | 0.006470 |
|
||
| 7 3 1 1 | 6 3 2 2 | 22 18 | (-) 43118 | 0.004285 |
|
||
| 7 3 1 1 | 2 3 3 3 | 34 33 | (-) 44840 | 0.004986 |
|
||
| 7 3 1 1 | 15 4 2 3 | 31 34 | (-) 44951 | -0.004189 |
|
||
| 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | 0.004881 |
|
||
| 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | 0.006379 |
|
||
| 5 3 3 1 | 26 2 1 3 | 82 32 | (-) 44774 | -0.003601 |
|
||
| 3 3 5 1 | 3 1 2 2 | 102 16 | (-) 42970 | -0.003577 |
|
||
| 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | -0.003599 |
|
||
| 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | 0.008426 |
|
||
| 3 3 5 1 | 3 3 2 3 | 102 33 | (-) 44908 | -0.003808 |
|
||
| 3 3 5 1 | 5 3 2 3 | 104 33 | (-) 44910 | 0.004538 |
|
||
| 3 1 5 3 | 15 3 1 1 | 99 56 | (+) 47527 | 0.004814 |
|
||
| 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.005971 |
|
||
| 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | -0.005067 |
|
||
| 3 1 5 3 | 11 5 1 1 | 95 58 | (+) 47751 | 0.005608 |
|
||
| 3 1 5 3 | 11 5 1 1 | 95 58 | (-) 47751 | -0.006747 |
|
||
| 3 1 5 3 | 12 5 1 1 | 96 58 | (-) 47752 | -0.004803 |
|
||
| 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | -0.008122 |
|
||
| 3 1 5 3 | 10 6 1 1 | 94 59 | (-) 47864 | -0.004704 |
|
||
| 3 1 5 3 | 7 7 1 1 | 91 60 | (-) 47975 | -0.003570 |
|
||
| 3 1 5 3 | 5 8 1 1 | 89 61 | (-) 48087 | -0.004601 |
|
||
| 3 1 5 3 | 1 10 1 1 | 85 63 | (-) 48311 | -0.005212 |
|
||
| 3 1 5 3 | 2 10 1 1 | 86 63 | (-) 48312 | -0.003571 |
|
||
| 7 7 1 5 | 11 4 1 2 | 11 100 | (-) 52455 | 0.003986 |
|
||
| 7 4 2 1 | 9 8 1 3 | 33 24 | (+) 55615 | 0.003692 |
|
||
| 7 4 2 1 | 9 8 1 3 | 33 24 | (-) 55615 | 0.004423 |
|
||
| 7 4 2 1 | 10 8 1 3 | 34 24 | (-) 55616 | 0.004158 |
|
||
| 6 4 3 1 | 1 8 1 3 | 41 24 | (-) 55623 | 0.006014 |
|
||
| 4 4 5 1 | 3 8 2 3 | 67 24 | (-) 55649 | -0.004850 |
|
||
| 8 3 1 2 | 7 1 2 1 | 15 25 | (-) 55669 | -0.005294 |
|
||
| 8 3 1 2 | 8 1 2 1 | 16 25 | (-) 55670 | 0.003717 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 40 | (+) 56735 | -0.003692 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 40 | (-) 56735 | -0.004423 |
|
||
| 8 2 1 3 | 2 1 1 1 | 2 40 | (-) 56736 | -0.004158 |
|
||
| 8 2 1 3 | 1 1 2 1 | 9 40 | (-) 56743 | -0.006014 |
|
||
| 8 2 1 3 | 1 1 3 1 | 17 40 | (+) 56751 | 0.007508 |
|
||
| 8 2 1 3 | 3 1 3 1 | 19 40 | (+) 56753 | 0.006729 |
|
||
| 8 2 1 3 | 4 1 3 1 | 20 40 | (-) 56754 | 0.004850 |
|
||
| 8 2 1 3 | 8 2 2 1 | 16 41 | (+) 56822 | 0.003642 |
|
||
| 6 2 3 3 | 15 1 1 1 | 55 40 | (-) 56789 | 0.005294 |
|
||
| 6 2 3 3 | 16 1 1 1 | 56 40 | (-) 56790 | -0.003717 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9926
|
||
|
||
|
||
Printed all single excitations greater than 0.199252
|
||
|
||
|
||
Printed all double excitations greater than 0.003455
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.9249 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6911 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2612 % / 1.0477 %
|
||
|
||
||T1||/||T2|| : 8.6833
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 2 | 144 | | -0.526645 |
|
||
| 5 1 | 1 3 | 57 | | 0.775449 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 1 2 3 3 | 57 56 | (-) 9407 | 0.023800 |
|
||
| 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | 0.025451 |
|
||
| 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | 0.025451 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9384
|
||
|
||
|
||
Printed all single excitations greater than 0.198687
|
||
|
||
|
||
Printed all double excitations greater than 0.022882
|
||
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.574579
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.533976 14.530232
|
||
2 0.574584 15.635235
|
||
|
||
Converged root to diff. -0.000006 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 2 -108.588071348784837
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.5302 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2925 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1752 % / 0.5323 %
|
||
|
||
||T1||/||T2|| : 11.8463
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 85 | | 0.610201 |
|
||
| 6 2 | 2 1 | 86 | | 0.296385 |
|
||
| 7 3 | 1 1 | 101 | | 0.610201 |
|
||
| 7 3 | 2 1 | 102 | | 0.296385 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 1 2 3 3 | 57 56 | (-) 9407 | 0.003972 |
|
||
| 5 1 1 1 | 28 2 3 3 | 84 56 | (-) 9434 | 0.005685 |
|
||
| 6 1 2 1 | 15 2 1 3 | 99 56 | (-) 9449 | 0.005685 |
|
||
| 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | 0.007541 |
|
||
| 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | 0.008947 |
|
||
| 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | 0.006483 |
|
||
| 5 2 1 2 | 4 3 3 1 | 60 84 | (-) 14170 | -0.005554 |
|
||
| 5 2 1 2 | 7 3 3 1 | 63 84 | (-) 14173 | -0.003940 |
|
||
| 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | 0.007340 |
|
||
| 5 2 1 2 | 24 5 2 1 | 52 86 | (-) 14502 | 0.003826 |
|
||
| 1 2 5 2 | 2 2 1 1 | 118 83 | (+) 14058 | 0.003391 |
|
||
| 1 2 5 2 | 3 2 1 1 | 119 83 | (+) 14059 | 0.003867 |
|
||
| 1 2 5 2 | 27 2 1 1 | 143 83 | (+) 14083 | -0.007126 |
|
||
| 1 2 5 2 | 1 2 2 1 | 144 83 | (+) 14084 | -0.003366 |
|
||
| 1 2 5 2 | 1 2 2 1 | 144 83 | (-) 14084 | 0.006868 |
|
||
| 1 2 5 2 | 3 2 2 1 | 146 83 | (-) 14086 | 0.005060 |
|
||
| 1 2 5 2 | 4 2 2 1 | 147 83 | (+) 14087 | -0.003981 |
|
||
| 1 2 5 2 | 4 2 2 1 | 147 83 | (-) 14087 | 0.004517 |
|
||
| 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | 0.011429 |
|
||
| 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | -0.010147 |
|
||
| 1 2 5 2 | 21 4 1 1 | 137 85 | (-) 14417 | -0.003910 |
|
||
| 1 2 5 2 | 18 5 1 1 | 134 86 | (-) 14584 | 0.003952 |
|
||
| 5 3 1 3 | 14 3 3 1 | 70 99 | (+) 16730 | -0.003391 |
|
||
| 5 3 1 3 | 15 3 3 1 | 71 99 | (+) 16731 | 0.003867 |
|
||
| 5 3 1 3 | 12 4 1 1 | 12 100 | (-) 16842 | -0.005554 |
|
||
| 5 3 1 3 | 15 4 1 1 | 15 100 | (-) 16845 | -0.003940 |
|
||
| 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | 0.007340 |
|
||
| 5 3 1 3 | 4 6 1 1 | 4 102 | (-) 17174 | 0.003826 |
|
||
| 6 3 2 3 | 11 3 1 1 | 95 99 | (+) 16755 | -0.007126 |
|
||
| 6 3 2 3 | 12 3 1 1 | 96 99 | (+) 16756 | -0.003366 |
|
||
| 6 3 2 3 | 12 3 1 1 | 96 99 | (-) 16756 | 0.006868 |
|
||
| 6 3 2 3 | 14 3 1 1 | 98 99 | (-) 16758 | 0.005060 |
|
||
| 6 3 2 3 | 15 3 1 1 | 99 99 | (+) 16759 | -0.003981 |
|
||
| 6 3 2 3 | 15 3 1 1 | 99 99 | (-) 16759 | 0.004517 |
|
||
| 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | -0.010147 |
|
||
| 6 3 2 3 | 5 5 1 1 | 89 101 | (-) 17089 | -0.003910 |
|
||
| 6 3 2 3 | 2 6 1 1 | 86 102 | (-) 17256 | 0.003952 |
|
||
| 1 3 5 3 | 6 3 1 1 | 122 99 | (+) 16782 | -0.006640 |
|
||
| 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | 0.008947 |
|
||
| 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | 0.007720 |
|
||
| 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | 0.006483 |
|
||
| 1 3 5 3 | 10 3 1 1 | 126 99 | (+) 16786 | -0.004876 |
|
||
| 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | 0.011429 |
|
||
| 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | 0.007541 |
|
||
| 1 3 5 3 | 4 4 1 1 | 120 100 | (+) 16950 | 0.003733 |
|
||
| 1 3 5 3 | 5 4 1 1 | 121 100 | (+) 16951 | 0.004171 |
|
||
| 5 5 1 5 | 8 3 1 2 | 8 142 | (-) 23978 | -0.005755 |
|
||
| 5 5 1 5 | 10 3 1 2 | 10 142 | (-) 23980 | -0.004493 |
|
||
| 5 5 1 5 | 12 3 1 2 | 12 142 | (-) 23982 | 0.003548 |
|
||
| 1 5 5 5 | 20 2 2 2 | 163 141 | (-) 23963 | -0.005755 |
|
||
| 1 5 5 5 | 22 2 2 2 | 165 141 | (-) 23965 | -0.004493 |
|
||
| 1 5 5 5 | 24 2 2 2 | 167 141 | (-) 23967 | 0.003548 |
|
||
| 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 30217 | -0.003434 |
|
||
| 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | 0.007648 |
|
||
| 6 2 1 1 | 4 2 2 2 | 20 17 | (-) 30234 | 0.006011 |
|
||
| 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | -0.007649 |
|
||
| 6 2 1 1 | 10 2 3 2 | 42 17 | (-) 30256 | -0.006009 |
|
||
| 6 2 1 1 | 14 3 1 2 | 14 18 | (-) 30342 | 0.004365 |
|
||
| 6 2 1 1 | 7 3 3 2 | 39 18 | (-) 30367 | -0.004366 |
|
||
| 6 2 1 1 | 9 3 1 3 | 9 33 | (-) 32047 | -0.008494 |
|
||
| 6 2 1 1 | 2 3 3 3 | 34 33 | (-) 32072 | -0.004856 |
|
||
| 6 2 1 1 | 7 4 1 3 | 7 34 | (-) 32159 | -0.004091 |
|
||
| 6 2 1 1 | 15 4 2 3 | 31 34 | (-) 32183 | 0.004191 |
|
||
| 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | -0.004801 |
|
||
| 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | -0.006081 |
|
||
| 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | 0.008495 |
|
||
| 2 2 5 1 | 12 3 1 3 | 96 33 | (-) 32134 | 0.004092 |
|
||
| 6 1 1 2 | 1 4 1 1 | 1 49 | (+) 33863 | -0.005292 |
|
||
| 2 1 5 2 | 12 5 2 1 | 111 50 | (+) 34087 | -0.004795 |
|
||
| 2 1 5 2 | 12 5 2 1 | 111 50 | (-) 34087 | 0.005810 |
|
||
| 2 1 5 2 | 13 5 2 1 | 112 50 | (-) 34088 | 0.004231 |
|
||
| 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | -0.008173 |
|
||
| 2 1 5 2 | 11 6 2 1 | 110 51 | (-) 34200 | -0.004586 |
|
||
| 2 1 5 2 | 8 7 2 1 | 107 52 | (-) 34311 | 0.003788 |
|
||
| 2 1 5 2 | 9 7 2 1 | 108 52 | (+) 34312 | -0.003686 |
|
||
| 2 1 5 2 | 6 8 2 1 | 105 53 | (-) 34423 | 0.004220 |
|
||
| 2 1 5 2 | 2 10 2 1 | 101 55 | (-) 34647 | -0.005119 |
|
||
| 2 1 5 2 | 3 10 2 1 | 102 55 | (-) 34648 | -0.003481 |
|
||
| 6 4 1 3 | 10 4 1 1 | 10 76 | (+) 36950 | -0.005706 |
|
||
| 5 4 2 3 | 11 4 1 1 | 59 76 | (-) 36999 | -0.008172 |
|
||
| 5 4 2 3 | 12 4 1 1 | 60 76 | (-) 37000 | -0.004585 |
|
||
| 5 4 2 3 | 9 5 1 1 | 57 77 | (-) 37111 | 0.005121 |
|
||
| 5 4 2 3 | 10 5 1 1 | 58 77 | (-) 37112 | 0.003482 |
|
||
| 6 6 1 5 | 13 3 1 2 | 13 99 | (-) 39575 | -0.003619 |
|
||
| 6 6 1 5 | 11 4 1 2 | 11 100 | (-) 39687 | -0.004001 |
|
||
| 6 6 1 5 | 5 7 1 2 | 5 103 | (-) 40023 | 0.003522 |
|
||
| 7 3 1 1 | 3 2 1 2 | 3 17 | (-) 42985 | -0.003434 |
|
||
| 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | -0.007649 |
|
||
| 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 42997 | -0.006009 |
|
||
| 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | -0.007648 |
|
||
| 7 3 1 1 | 12 2 2 2 | 28 17 | (-) 43010 | -0.006011 |
|
||
| 7 3 1 1 | 12 3 1 2 | 12 18 | (-) 43108 | -0.004366 |
|
||
| 7 3 1 1 | 6 3 2 2 | 22 18 | (-) 43118 | -0.004365 |
|
||
| 7 3 1 1 | 2 3 3 3 | 34 33 | (-) 44840 | -0.004856 |
|
||
| 7 3 1 1 | 15 4 2 3 | 31 34 | (-) 44951 | 0.004191 |
|
||
| 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | -0.004801 |
|
||
| 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | -0.006081 |
|
||
| 3 3 5 1 | 12 2 1 3 | 96 32 | (-) 44788 | -0.008494 |
|
||
| 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | -0.008495 |
|
||
| 3 3 5 1 | 10 3 1 3 | 94 33 | (-) 44900 | -0.004091 |
|
||
| 3 3 5 1 | 5 3 2 3 | 104 33 | (-) 44910 | -0.004092 |
|
||
| 7 4 1 2 | 1 4 1 1 | 1 49 | (-) 46631 | -0.008172 |
|
||
| 7 4 1 2 | 2 4 1 1 | 2 49 | (-) 46632 | -0.004585 |
|
||
| 3 4 5 2 | 14 4 2 1 | 113 49 | (-) 46743 | 0.005121 |
|
||
| 3 4 5 2 | 15 4 2 1 | 114 49 | (-) 46744 | 0.003482 |
|
||
| 7 1 1 3 | 10 6 3 1 | 42 59 | (+) 47812 | -0.005707 |
|
||
| 3 1 5 3 | 15 3 1 1 | 99 56 | (+) 47527 | -0.005292 |
|
||
| 3 1 5 3 | 11 5 1 1 | 95 58 | (+) 47751 | -0.004795 |
|
||
| 3 1 5 3 | 11 5 1 1 | 95 58 | (-) 47751 | 0.005810 |
|
||
| 3 1 5 3 | 12 5 1 1 | 96 58 | (-) 47752 | 0.004231 |
|
||
| 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | 0.008173 |
|
||
| 3 1 5 3 | 10 6 1 1 | 94 59 | (-) 47864 | 0.004586 |
|
||
| 3 1 5 3 | 7 7 1 1 | 91 60 | (-) 47975 | 0.003788 |
|
||
| 3 1 5 3 | 8 7 1 1 | 92 60 | (+) 47976 | -0.003686 |
|
||
| 3 1 5 3 | 5 8 1 1 | 89 61 | (-) 48087 | 0.004220 |
|
||
| 3 1 5 3 | 1 10 1 1 | 85 63 | (-) 48311 | 0.005119 |
|
||
| 3 1 5 3 | 2 10 1 1 | 86 63 | (-) 48312 | 0.003481 |
|
||
| 7 7 1 5 | 13 3 1 2 | 13 99 | (-) 52343 | -0.003619 |
|
||
| 7 7 1 5 | 11 4 1 2 | 11 100 | (-) 52455 | -0.004001 |
|
||
| 7 7 1 5 | 5 7 1 2 | 5 103 | (-) 52791 | 0.003522 |
|
||
| 7 4 2 1 | 9 8 1 3 | 33 24 | (+) 55615 | -0.003392 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 40 | (+) 56735 | -0.003392 |
|
||
| 8 2 1 3 | 1 1 3 1 | 17 40 | (+) 56751 | 0.006640 |
|
||
| 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | -0.007720 |
|
||
| 8 2 1 3 | 5 1 3 1 | 21 40 | (+) 56755 | 0.004876 |
|
||
| 8 2 1 3 | 8 2 2 1 | 16 41 | (+) 56822 | -0.003733 |
|
||
| 8 2 1 3 | 1 2 3 1 | 17 41 | (+) 56823 | -0.004171 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9615
|
||
|
||
|
||
Printed all single excitations greater than 0.199291
|
||
|
||
|
||
Printed all double excitations greater than 0.003365
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.6352 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2539 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1490 % / 0.5971 %
|
||
|
||
||T1||/||T2|| : 11.5337
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 85 | | 0.644890 |
|
||
| 6 2 | 2 1 | 86 | | 0.273324 |
|
||
| 7 3 | 1 1 | 101 | | -0.644890 |
|
||
| 7 3 | 2 1 | 102 | | -0.273324 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | 0.008038 |
|
||
| 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | 0.008282 |
|
||
| 5 2 1 2 | 16 3 1 1 | 16 84 | (-) 14126 | -0.010106 |
|
||
| 5 2 1 2 | 19 3 1 1 | 19 84 | (-) 14129 | 0.006274 |
|
||
| 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | -0.006930 |
|
||
| 5 2 1 2 | 4 3 3 1 | 60 84 | (-) 14170 | -0.006727 |
|
||
| 5 2 1 2 | 7 3 3 1 | 63 84 | (-) 14173 | -0.004530 |
|
||
| 5 2 1 2 | 12 4 1 1 | 12 85 | (-) 14292 | -0.004149 |
|
||
| 5 2 1 2 | 13 4 1 1 | 13 85 | (-) 14293 | -0.004553 |
|
||
| 5 2 1 2 | 14 4 1 1 | 14 85 | (-) 14294 | -0.005432 |
|
||
| 5 2 1 2 | 16 4 1 1 | 16 85 | (-) 14296 | 0.004038 |
|
||
| 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | 0.003898 |
|
||
| 5 2 1 2 | 9 5 1 1 | 9 86 | (-) 14459 | -0.003867 |
|
||
| 5 2 1 2 | 11 5 1 1 | 11 86 | (-) 14461 | -0.003689 |
|
||
| 5 2 1 2 | 8 6 1 1 | 8 87 | (-) 14628 | 0.003901 |
|
||
| 1 2 5 2 | 3 2 1 1 | 119 83 | (+) 14059 | 0.004154 |
|
||
| 1 2 5 2 | 27 2 1 1 | 143 83 | (+) 14083 | -0.005637 |
|
||
| 1 2 5 2 | 27 2 1 1 | 143 83 | (-) 14083 | 0.005585 |
|
||
| 1 2 5 2 | 1 2 2 1 | 144 83 | (+) 14084 | -0.004777 |
|
||
| 1 2 5 2 | 1 2 2 1 | 144 83 | (-) 14084 | 0.007719 |
|
||
| 1 2 5 2 | 3 2 2 1 | 146 83 | (-) 14086 | 0.005398 |
|
||
| 1 2 5 2 | 4 2 2 1 | 147 83 | (+) 14087 | -0.004687 |
|
||
| 1 2 5 2 | 4 2 2 1 | 147 83 | (-) 14087 | 0.005358 |
|
||
| 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | 0.012448 |
|
||
| 1 2 5 2 | 24 3 1 1 | 140 84 | (+) 14250 | 0.003916 |
|
||
| 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | -0.006035 |
|
||
| 5 3 1 3 | 15 3 3 1 | 71 99 | (+) 16731 | -0.004154 |
|
||
| 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | 0.006930 |
|
||
| 5 3 1 3 | 12 4 1 1 | 12 100 | (-) 16842 | 0.006727 |
|
||
| 5 3 1 3 | 15 4 1 1 | 15 100 | (-) 16845 | 0.004530 |
|
||
| 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | -0.003898 |
|
||
| 6 3 2 3 | 11 3 1 1 | 95 99 | (+) 16755 | 0.005637 |
|
||
| 6 3 2 3 | 11 3 1 1 | 95 99 | (-) 16755 | -0.005585 |
|
||
| 6 3 2 3 | 12 3 1 1 | 96 99 | (+) 16756 | 0.004777 |
|
||
| 6 3 2 3 | 12 3 1 1 | 96 99 | (-) 16756 | -0.007719 |
|
||
| 6 3 2 3 | 14 3 1 1 | 98 99 | (-) 16758 | -0.005398 |
|
||
| 6 3 2 3 | 15 3 1 1 | 99 99 | (+) 16759 | 0.004687 |
|
||
| 6 3 2 3 | 15 3 1 1 | 99 99 | (-) 16759 | -0.005358 |
|
||
| 6 3 2 3 | 8 4 1 1 | 92 100 | (+) 16922 | -0.003916 |
|
||
| 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | 0.006035 |
|
||
| 7 3 3 3 | 16 5 1 1 | 116 101 | (-) 17116 | 0.003867 |
|
||
| 7 3 3 3 | 15 6 1 1 | 115 102 | (-) 17285 | -0.003901 |
|
||
| 1 3 5 3 | 6 3 1 1 | 122 99 | (+) 16782 | 0.007508 |
|
||
| 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | -0.008282 |
|
||
| 1 3 5 3 | 7 3 1 1 | 123 99 | (-) 16783 | 0.010106 |
|
||
| 1 3 5 3 | 8 3 1 1 | 124 99 | (+) 16784 | 0.006729 |
|
||
| 1 3 5 3 | 10 3 1 1 | 126 99 | (-) 16786 | -0.006274 |
|
||
| 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | -0.012448 |
|
||
| 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | -0.008038 |
|
||
| 1 3 5 3 | 3 4 1 1 | 119 100 | (-) 16949 | 0.004149 |
|
||
| 1 3 5 3 | 4 4 1 1 | 120 100 | (+) 16950 | 0.003642 |
|
||
| 1 3 5 3 | 4 4 1 1 | 120 100 | (-) 16950 | 0.004553 |
|
||
| 1 3 5 3 | 5 4 1 1 | 121 100 | (-) 16951 | 0.005432 |
|
||
| 1 3 5 3 | 7 4 1 1 | 123 100 | (-) 16953 | -0.004038 |
|
||
| 1 3 5 3 | 2 5 1 1 | 118 101 | (-) 17118 | 0.003689 |
|
||
| 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 30217 | -0.003541 |
|
||
| 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | 0.007978 |
|
||
| 6 2 1 1 | 4 2 2 2 | 20 17 | (-) 30234 | 0.006470 |
|
||
| 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | -0.004655 |
|
||
| 6 2 1 1 | 10 2 3 2 | 42 17 | (-) 30256 | -0.004874 |
|
||
| 6 2 1 1 | 14 3 1 2 | 14 18 | (-) 30342 | 0.004285 |
|
||
| 6 2 1 1 | 2 3 3 3 | 34 33 | (-) 32072 | -0.004986 |
|
||
| 6 2 1 1 | 15 4 2 3 | 31 34 | (-) 32183 | 0.004189 |
|
||
| 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | -0.004881 |
|
||
| 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | -0.006379 |
|
||
| 8 2 3 1 | 6 2 1 3 | 82 32 | (-) 32006 | 0.003601 |
|
||
| 2 2 5 1 | 3 1 2 2 | 102 16 | (-) 30202 | 0.003577 |
|
||
| 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | 0.003599 |
|
||
| 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | 0.008426 |
|
||
| 2 2 5 1 | 10 3 1 3 | 94 33 | (-) 32132 | 0.003808 |
|
||
| 2 2 5 1 | 12 3 1 3 | 96 33 | (-) 32134 | 0.004538 |
|
||
| 6 1 1 2 | 1 4 1 1 | 1 49 | (+) 33863 | -0.004814 |
|
||
| 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | 0.005971 |
|
||
| 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | 0.005067 |
|
||
| 2 1 5 2 | 12 5 2 1 | 111 50 | (+) 34087 | -0.005608 |
|
||
| 2 1 5 2 | 12 5 2 1 | 111 50 | (-) 34087 | 0.006747 |
|
||
| 2 1 5 2 | 13 5 2 1 | 112 50 | (-) 34088 | 0.004803 |
|
||
| 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | -0.008122 |
|
||
| 2 1 5 2 | 11 6 2 1 | 110 51 | (-) 34200 | -0.004704 |
|
||
| 2 1 5 2 | 8 7 2 1 | 107 52 | (-) 34311 | 0.003570 |
|
||
| 2 1 5 2 | 6 8 2 1 | 105 53 | (-) 34423 | 0.004601 |
|
||
| 2 1 5 2 | 2 10 2 1 | 101 55 | (-) 34647 | -0.005212 |
|
||
| 2 1 5 2 | 3 10 2 1 | 102 55 | (-) 34648 | -0.003571 |
|
||
| 6 6 1 5 | 11 4 1 2 | 11 100 | (-) 39687 | -0.003986 |
|
||
| 7 3 1 1 | 3 2 1 2 | 3 17 | (-) 42985 | 0.003541 |
|
||
| 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | 0.004655 |
|
||
| 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 42997 | 0.004874 |
|
||
| 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | 0.007978 |
|
||
| 7 3 1 1 | 12 2 2 2 | 28 17 | (-) 43010 | 0.006470 |
|
||
| 7 3 1 1 | 6 3 2 2 | 22 18 | (-) 43118 | 0.004285 |
|
||
| 7 3 1 1 | 2 3 3 3 | 34 33 | (-) 44840 | 0.004986 |
|
||
| 7 3 1 1 | 15 4 2 3 | 31 34 | (-) 44951 | -0.004189 |
|
||
| 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | 0.004881 |
|
||
| 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | 0.006379 |
|
||
| 5 3 3 1 | 26 2 1 3 | 82 32 | (-) 44774 | -0.003601 |
|
||
| 3 3 5 1 | 3 1 2 2 | 102 16 | (-) 42970 | -0.003577 |
|
||
| 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | -0.003599 |
|
||
| 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | 0.008426 |
|
||
| 3 3 5 1 | 3 3 2 3 | 102 33 | (-) 44908 | -0.003808 |
|
||
| 3 3 5 1 | 5 3 2 3 | 104 33 | (-) 44910 | 0.004538 |
|
||
| 3 1 5 3 | 15 3 1 1 | 99 56 | (+) 47527 | 0.004814 |
|
||
| 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.005971 |
|
||
| 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | -0.005067 |
|
||
| 3 1 5 3 | 11 5 1 1 | 95 58 | (+) 47751 | 0.005608 |
|
||
| 3 1 5 3 | 11 5 1 1 | 95 58 | (-) 47751 | -0.006747 |
|
||
| 3 1 5 3 | 12 5 1 1 | 96 58 | (-) 47752 | -0.004803 |
|
||
| 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | -0.008122 |
|
||
| 3 1 5 3 | 10 6 1 1 | 94 59 | (-) 47864 | -0.004704 |
|
||
| 3 1 5 3 | 7 7 1 1 | 91 60 | (-) 47975 | -0.003570 |
|
||
| 3 1 5 3 | 5 8 1 1 | 89 61 | (-) 48087 | -0.004601 |
|
||
| 3 1 5 3 | 1 10 1 1 | 85 63 | (-) 48311 | -0.005212 |
|
||
| 3 1 5 3 | 2 10 1 1 | 86 63 | (-) 48312 | -0.003571 |
|
||
| 7 7 1 5 | 11 4 1 2 | 11 100 | (-) 52455 | 0.003986 |
|
||
| 7 4 2 1 | 9 8 1 3 | 33 24 | (+) 55615 | 0.003692 |
|
||
| 7 4 2 1 | 9 8 1 3 | 33 24 | (-) 55615 | 0.004423 |
|
||
| 7 4 2 1 | 10 8 1 3 | 34 24 | (-) 55616 | 0.004158 |
|
||
| 6 4 3 1 | 1 8 1 3 | 41 24 | (-) 55623 | 0.006014 |
|
||
| 4 4 5 1 | 3 8 2 3 | 67 24 | (-) 55649 | -0.004850 |
|
||
| 8 3 1 2 | 7 1 2 1 | 15 25 | (-) 55669 | -0.005294 |
|
||
| 8 3 1 2 | 8 1 2 1 | 16 25 | (-) 55670 | 0.003717 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 40 | (+) 56735 | -0.003692 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 40 | (-) 56735 | -0.004423 |
|
||
| 8 2 1 3 | 2 1 1 1 | 2 40 | (-) 56736 | -0.004158 |
|
||
| 8 2 1 3 | 1 1 2 1 | 9 40 | (-) 56743 | -0.006014 |
|
||
| 8 2 1 3 | 1 1 3 1 | 17 40 | (+) 56751 | 0.007508 |
|
||
| 8 2 1 3 | 3 1 3 1 | 19 40 | (+) 56753 | 0.006729 |
|
||
| 8 2 1 3 | 4 1 3 1 | 20 40 | (-) 56754 | 0.004850 |
|
||
| 8 2 1 3 | 8 2 2 1 | 16 41 | (+) 56822 | 0.003642 |
|
||
| 6 2 3 3 | 15 1 1 1 | 55 40 | (-) 56789 | 0.005294 |
|
||
| 6 2 3 3 | 16 1 1 1 | 56 40 | (-) 56790 | -0.003717 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9926
|
||
|
||
|
||
Printed all single excitations greater than 0.199252
|
||
|
||
|
||
Printed all double excitations greater than 0.003455
|
||
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.533976
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.534020 14.531436
|
||
|
||
Converged root to diff. -0.000044 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 1 -108.628635188083692
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.5314 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2937 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1749 % / 0.5314 %
|
||
|
||
||T1||/||T2|| : 11.8565
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 85 | | 0.610203 |
|
||
| 6 2 | 2 1 | 86 | | 0.296369 |
|
||
| 7 3 | 1 1 | 101 | | 0.610203 |
|
||
| 7 3 | 2 1 | 102 | | 0.296369 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 1 2 3 3 | 57 56 | (-) 9407 | 0.003962 |
|
||
| 5 1 1 1 | 28 2 3 3 | 84 56 | (-) 9434 | 0.005673 |
|
||
| 6 1 2 1 | 15 2 1 3 | 99 56 | (-) 9449 | 0.005673 |
|
||
| 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | 0.007534 |
|
||
| 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | 0.008926 |
|
||
| 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | 0.006476 |
|
||
| 5 2 1 2 | 4 3 3 1 | 60 84 | (-) 14170 | -0.005548 |
|
||
| 5 2 1 2 | 7 3 3 1 | 63 84 | (-) 14173 | -0.003938 |
|
||
| 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | 0.007330 |
|
||
| 5 2 1 2 | 24 5 2 1 | 52 86 | (-) 14502 | 0.003824 |
|
||
| 1 2 5 2 | 2 2 1 1 | 118 83 | (+) 14058 | 0.003388 |
|
||
| 1 2 5 2 | 3 2 1 1 | 119 83 | (+) 14059 | 0.003863 |
|
||
| 1 2 5 2 | 27 2 1 1 | 143 83 | (+) 14083 | -0.007105 |
|
||
| 1 2 5 2 | 1 2 2 1 | 144 83 | (-) 14084 | 0.006851 |
|
||
| 1 2 5 2 | 3 2 2 1 | 146 83 | (-) 14086 | 0.005054 |
|
||
| 1 2 5 2 | 4 2 2 1 | 147 83 | (+) 14087 | -0.003976 |
|
||
| 1 2 5 2 | 4 2 2 1 | 147 83 | (-) 14087 | 0.004512 |
|
||
| 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | 0.011407 |
|
||
| 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | -0.010133 |
|
||
| 1 2 5 2 | 21 4 1 1 | 137 85 | (-) 14417 | -0.003908 |
|
||
| 1 2 5 2 | 18 5 1 1 | 134 86 | (-) 14584 | 0.003951 |
|
||
| 5 3 1 3 | 14 3 3 1 | 70 99 | (+) 16730 | -0.003388 |
|
||
| 5 3 1 3 | 15 3 3 1 | 71 99 | (+) 16731 | 0.003863 |
|
||
| 5 3 1 3 | 12 4 1 1 | 12 100 | (-) 16842 | -0.005548 |
|
||
| 5 3 1 3 | 15 4 1 1 | 15 100 | (-) 16845 | -0.003938 |
|
||
| 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | 0.007330 |
|
||
| 5 3 1 3 | 4 6 1 1 | 4 102 | (-) 17174 | 0.003824 |
|
||
| 6 3 2 3 | 11 3 1 1 | 95 99 | (+) 16755 | -0.007105 |
|
||
| 6 3 2 3 | 12 3 1 1 | 96 99 | (-) 16756 | 0.006851 |
|
||
| 6 3 2 3 | 14 3 1 1 | 98 99 | (-) 16758 | 0.005054 |
|
||
| 6 3 2 3 | 15 3 1 1 | 99 99 | (+) 16759 | -0.003976 |
|
||
| 6 3 2 3 | 15 3 1 1 | 99 99 | (-) 16759 | 0.004512 |
|
||
| 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | -0.010133 |
|
||
| 6 3 2 3 | 5 5 1 1 | 89 101 | (-) 17089 | -0.003908 |
|
||
| 6 3 2 3 | 2 6 1 1 | 86 102 | (-) 17256 | 0.003951 |
|
||
| 1 3 5 3 | 6 3 1 1 | 122 99 | (+) 16782 | -0.006622 |
|
||
| 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | 0.008926 |
|
||
| 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | 0.007712 |
|
||
| 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | 0.006476 |
|
||
| 1 3 5 3 | 10 3 1 1 | 126 99 | (+) 16786 | -0.004876 |
|
||
| 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | 0.011407 |
|
||
| 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | 0.007534 |
|
||
| 1 3 5 3 | 4 4 1 1 | 120 100 | (+) 16950 | 0.003731 |
|
||
| 1 3 5 3 | 5 4 1 1 | 121 100 | (+) 16951 | 0.004168 |
|
||
| 5 5 1 5 | 8 3 1 2 | 8 142 | (-) 23978 | -0.005746 |
|
||
| 5 5 1 5 | 10 3 1 2 | 10 142 | (-) 23980 | -0.004492 |
|
||
| 5 5 1 5 | 12 3 1 2 | 12 142 | (-) 23982 | 0.003549 |
|
||
| 1 5 5 5 | 20 2 2 2 | 163 141 | (-) 23963 | -0.005746 |
|
||
| 1 5 5 5 | 22 2 2 2 | 165 141 | (-) 23965 | -0.004492 |
|
||
| 1 5 5 5 | 24 2 2 2 | 167 141 | (-) 23967 | 0.003549 |
|
||
| 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 30217 | -0.003433 |
|
||
| 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | 0.007642 |
|
||
| 6 2 1 1 | 4 2 2 2 | 20 17 | (-) 30234 | 0.006009 |
|
||
| 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | -0.007643 |
|
||
| 6 2 1 1 | 10 2 3 2 | 42 17 | (-) 30256 | -0.006007 |
|
||
| 6 2 1 1 | 14 3 1 2 | 14 18 | (-) 30342 | 0.004363 |
|
||
| 6 2 1 1 | 7 3 3 2 | 39 18 | (-) 30367 | -0.004363 |
|
||
| 6 2 1 1 | 9 3 1 3 | 9 33 | (-) 32047 | -0.008486 |
|
||
| 6 2 1 1 | 2 3 3 3 | 34 33 | (-) 32072 | -0.004848 |
|
||
| 6 2 1 1 | 7 4 1 3 | 7 34 | (-) 32159 | -0.004090 |
|
||
| 6 2 1 1 | 15 4 2 3 | 31 34 | (-) 32183 | 0.004184 |
|
||
| 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | -0.004796 |
|
||
| 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | -0.006077 |
|
||
| 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | 0.008487 |
|
||
| 2 2 5 1 | 12 3 1 3 | 96 33 | (-) 32134 | 0.004090 |
|
||
| 6 1 1 2 | 1 4 1 1 | 1 49 | (+) 33863 | -0.005278 |
|
||
| 2 1 5 2 | 12 5 2 1 | 111 50 | (+) 34087 | -0.004789 |
|
||
| 2 1 5 2 | 12 5 2 1 | 111 50 | (-) 34087 | 0.005806 |
|
||
| 2 1 5 2 | 13 5 2 1 | 112 50 | (-) 34088 | 0.004229 |
|
||
| 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | -0.008166 |
|
||
| 2 1 5 2 | 11 6 2 1 | 110 51 | (-) 34200 | -0.004584 |
|
||
| 2 1 5 2 | 8 7 2 1 | 107 52 | (-) 34311 | 0.003785 |
|
||
| 2 1 5 2 | 9 7 2 1 | 108 52 | (+) 34312 | -0.003683 |
|
||
| 2 1 5 2 | 6 8 2 1 | 105 53 | (-) 34423 | 0.004219 |
|
||
| 2 1 5 2 | 2 10 2 1 | 101 55 | (-) 34647 | -0.005118 |
|
||
| 2 1 5 2 | 3 10 2 1 | 102 55 | (-) 34648 | -0.003480 |
|
||
| 6 4 1 3 | 10 4 1 1 | 10 76 | (+) 36950 | -0.005701 |
|
||
| 5 4 2 3 | 11 4 1 1 | 59 76 | (-) 36999 | -0.008165 |
|
||
| 5 4 2 3 | 12 4 1 1 | 60 76 | (-) 37000 | -0.004583 |
|
||
| 5 4 2 3 | 9 5 1 1 | 57 77 | (-) 37111 | 0.005120 |
|
||
| 5 4 2 3 | 10 5 1 1 | 58 77 | (-) 37112 | 0.003481 |
|
||
| 6 6 1 5 | 13 3 1 2 | 13 99 | (-) 39575 | -0.003618 |
|
||
| 6 6 1 5 | 11 4 1 2 | 11 100 | (-) 39687 | -0.003998 |
|
||
| 6 6 1 5 | 5 7 1 2 | 5 103 | (-) 40023 | 0.003522 |
|
||
| 7 3 1 1 | 3 2 1 2 | 3 17 | (-) 42985 | -0.003433 |
|
||
| 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | -0.007643 |
|
||
| 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 42997 | -0.006007 |
|
||
| 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | -0.007642 |
|
||
| 7 3 1 1 | 12 2 2 2 | 28 17 | (-) 43010 | -0.006009 |
|
||
| 7 3 1 1 | 12 3 1 2 | 12 18 | (-) 43108 | -0.004363 |
|
||
| 7 3 1 1 | 6 3 2 2 | 22 18 | (-) 43118 | -0.004363 |
|
||
| 7 3 1 1 | 2 3 3 3 | 34 33 | (-) 44840 | -0.004848 |
|
||
| 7 3 1 1 | 15 4 2 3 | 31 34 | (-) 44951 | 0.004184 |
|
||
| 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | -0.004796 |
|
||
| 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | -0.006077 |
|
||
| 3 3 5 1 | 12 2 1 3 | 96 32 | (-) 44788 | -0.008486 |
|
||
| 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | -0.008487 |
|
||
| 3 3 5 1 | 10 3 1 3 | 94 33 | (-) 44900 | -0.004090 |
|
||
| 3 3 5 1 | 5 3 2 3 | 104 33 | (-) 44910 | -0.004090 |
|
||
| 7 4 1 2 | 1 4 1 1 | 1 49 | (-) 46631 | -0.008165 |
|
||
| 7 4 1 2 | 2 4 1 1 | 2 49 | (-) 46632 | -0.004583 |
|
||
| 3 4 5 2 | 14 4 2 1 | 113 49 | (-) 46743 | 0.005120 |
|
||
| 3 4 5 2 | 15 4 2 1 | 114 49 | (-) 46744 | 0.003481 |
|
||
| 7 1 1 3 | 10 6 3 1 | 42 59 | (+) 47812 | -0.005702 |
|
||
| 3 1 5 3 | 15 3 1 1 | 99 56 | (+) 47527 | -0.005278 |
|
||
| 3 1 5 3 | 11 5 1 1 | 95 58 | (+) 47751 | -0.004789 |
|
||
| 3 1 5 3 | 11 5 1 1 | 95 58 | (-) 47751 | 0.005806 |
|
||
| 3 1 5 3 | 12 5 1 1 | 96 58 | (-) 47752 | 0.004229 |
|
||
| 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | 0.008166 |
|
||
| 3 1 5 3 | 10 6 1 1 | 94 59 | (-) 47864 | 0.004584 |
|
||
| 3 1 5 3 | 7 7 1 1 | 91 60 | (-) 47975 | 0.003785 |
|
||
| 3 1 5 3 | 8 7 1 1 | 92 60 | (+) 47976 | -0.003683 |
|
||
| 3 1 5 3 | 5 8 1 1 | 89 61 | (-) 48087 | 0.004219 |
|
||
| 3 1 5 3 | 1 10 1 1 | 85 63 | (-) 48311 | 0.005118 |
|
||
| 3 1 5 3 | 2 10 1 1 | 86 63 | (-) 48312 | 0.003480 |
|
||
| 7 7 1 5 | 13 3 1 2 | 13 99 | (-) 52343 | -0.003618 |
|
||
| 7 7 1 5 | 11 4 1 2 | 11 100 | (-) 52455 | -0.003998 |
|
||
| 7 7 1 5 | 5 7 1 2 | 5 103 | (-) 52791 | 0.003522 |
|
||
| 7 4 2 1 | 9 8 1 3 | 33 24 | (+) 55615 | -0.003389 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 40 | (+) 56735 | -0.003389 |
|
||
| 8 2 1 3 | 1 1 3 1 | 17 40 | (+) 56751 | 0.006622 |
|
||
| 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | -0.007712 |
|
||
| 8 2 1 3 | 5 1 3 1 | 21 40 | (+) 56755 | 0.004876 |
|
||
| 8 2 1 3 | 8 2 2 1 | 16 41 | (+) 56822 | -0.003731 |
|
||
| 8 2 1 3 | 1 2 3 1 | 17 41 | (+) 56823 | -0.004168 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9614
|
||
|
||
|
||
Printed all single excitations greater than 0.199292
|
||
|
||
|
||
Printed all double excitations greater than 0.003362
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 54236
|
||
Converging for 3 roots.
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.776402
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5030694448 13.6892159477
|
||
2 0.6760644641 18.3966498832
|
||
3 0.7694436295 20.9376262296
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -108.659586222702799
|
||
@@ 6 2 -108.486591203443112
|
||
@@ 6 3 -108.393212038062345
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.6892 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.5634 %
|
||
|
||
Double Excitation Contribution : 6.4366 %
|
||
|
||
||T1||/||T2|| : 3.8126
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 3 | 33 | | 0.918816 |
|
||
| 6 1 | 2 3 | 34 | | 0.281392 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 21 22 3 1 | 77 67 | 11297 | 0.073534 |
|
||
| 5 1 1 2 | 19 23 1 1 | 19 68 | 11409 | 0.058767 |
|
||
| 6 1 2 2 | 13 12 1 1 | 97 57 | 9617 | 0.072590 |
|
||
| 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.112957 |
|
||
| 1 1 5 2 | 13 11 2 1 | 156 56 | 9506 | 0.053910 |
|
||
| 1 6 5 5 | 17 15 1 1 | 133 95 | 16113 | -0.052973 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9778
|
||
|
||
Printed all single excitations greater than 0.193456
|
||
|
||
Printed all double excitations greater than 0.050741
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.3966 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.0956 %
|
||
|
||
Double Excitation Contribution : 6.9044 %
|
||
|
||
||T1||/||T2|| : 3.6720
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 2 | 100 | | 0.953494 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 3 12 2 1 | 31 57 | 9551 | 0.067187 |
|
||
| 5 1 1 2 | 11 22 1 1 | 11 67 | 11231 | 0.083823 |
|
||
| 6 1 2 2 | 5 11 1 1 | 89 56 | 9439 | 0.081458 |
|
||
| 1 1 5 2 | 7 22 1 1 | 123 67 | 11343 | 0.068076 |
|
||
| 5 6 1 5 | 11 15 3 1 | 67 95 | 16047 | -0.060469 |
|
||
| 5 5 2 5 | 10 7 1 2 | 58 146 | 35628 | -0.075915 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9702
|
||
|
||
Printed all single excitations greater than 0.192972
|
||
|
||
Printed all double excitations greater than 0.052552
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.9376 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.6387 %
|
||
|
||
Double Excitation Contribution : 5.3613 %
|
||
|
||
||T1||/||T2|| : 4.2014
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 49 | | 0.963244 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 23 8 3 3 | 79 38 | 6369 | 0.051203 |
|
||
| 6 1 1 1 | 12 22 1 2 | 12 49 | 24524 | 0.050683 |
|
||
| 6 1 1 1 | 4 18 1 3 | 4 72 | 27138 | -0.063314 |
|
||
| 6 1 1 1 | 3 18 2 3 | 19 72 | 27153 | -0.055845 |
|
||
| 5 1 2 1 | 14 18 1 3 | 62 72 | 27196 | 0.072472 |
|
||
| 5 1 2 1 | 16 18 1 3 | 64 72 | 27198 | 0.048350 |
|
||
| 2 1 5 1 | 7 17 1 3 | 91 71 | 27111 | -0.060218 |
|
||
| 2 1 5 1 | 8 17 1 3 | 92 71 | 27112 | -0.048464 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9766
|
||
|
||
Printed all single excitations greater than 0.194565
|
||
|
||
Printed all double excitations greater than 0.046309
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.769444
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.503074 13.689350
|
||
2 0.676068 18.396738
|
||
3 0.769458 20.938016
|
||
|
||
Converged root to diff. -0.000014 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 3 -108.393197702720599
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.6894 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.5658 %
|
||
|
||
Double Excitation Contribution : 6.4342 %
|
||
|
||
||T1||/||T2|| : 3.8134
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 3 | 33 | | 0.918830 |
|
||
| 6 1 | 2 3 | 34 | | 0.281388 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 21 22 3 1 | 77 67 | 11297 | 0.073513 |
|
||
| 5 1 1 2 | 19 23 1 1 | 19 68 | 11409 | 0.058758 |
|
||
| 6 1 2 2 | 13 12 1 1 | 97 57 | 9617 | 0.072581 |
|
||
| 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.112934 |
|
||
| 1 1 5 2 | 13 11 2 1 | 156 56 | 9506 | 0.053904 |
|
||
| 1 6 5 5 | 17 15 1 1 | 133 95 | 16113 | -0.052955 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9778
|
||
|
||
Printed all single excitations greater than 0.193459
|
||
|
||
Printed all double excitations greater than 0.050731
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.3967 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.0994 %
|
||
|
||
Double Excitation Contribution : 6.9006 %
|
||
|
||
||T1||/||T2|| : 3.6731
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 2 | 100 | | 0.953515 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 3 12 2 1 | 31 57 | 9551 | 0.067175 |
|
||
| 5 1 1 2 | 11 22 1 1 | 11 67 | 11231 | 0.083794 |
|
||
| 6 1 2 2 | 5 11 1 1 | 89 56 | 9439 | 0.081430 |
|
||
| 1 1 5 2 | 7 22 1 1 | 123 67 | 11343 | 0.068063 |
|
||
| 5 6 1 5 | 11 15 3 1 | 67 95 | 16047 | -0.060434 |
|
||
| 5 5 2 5 | 10 7 1 2 | 58 146 | 35628 | -0.075877 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9703
|
||
|
||
Printed all single excitations greater than 0.192976
|
||
|
||
Printed all double excitations greater than 0.052538
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.9380 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.6416 %
|
||
|
||
Double Excitation Contribution : 5.3584 %
|
||
|
||
||T1||/||T2|| : 4.2027
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 49 | | 0.963259 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 23 8 3 3 | 79 38 | 6369 | 0.051187 |
|
||
| 6 1 1 1 | 12 22 1 2 | 12 49 | 24524 | 0.050664 |
|
||
| 6 1 1 1 | 4 18 1 3 | 4 72 | 27138 | -0.063287 |
|
||
| 6 1 1 1 | 3 18 2 3 | 19 72 | 27153 | -0.055820 |
|
||
| 5 1 2 1 | 14 18 1 3 | 62 72 | 27196 | 0.072442 |
|
||
| 5 1 2 1 | 16 18 1 3 | 64 72 | 27198 | 0.048340 |
|
||
| 2 1 5 1 | 7 17 1 3 | 91 71 | 27111 | -0.060188 |
|
||
| 2 1 5 1 | 8 17 1 3 | 92 71 | 27112 | -0.048442 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9766
|
||
|
||
Printed all single excitations greater than 0.194568
|
||
|
||
Printed all double excitations greater than 0.046296
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.676068
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.503125 13.690741
|
||
2 0.676097 18.397525
|
||
|
||
Converged root to diff. -0.000029 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 2 -108.486559026484940
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.6907 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.6039 %
|
||
|
||
Double Excitation Contribution : 6.3961 %
|
||
|
||
||T1||/||T2|| : 3.8255
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 3 | 33 | | 0.919035 |
|
||
| 6 1 | 2 3 | 34 | | 0.281380 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 21 22 3 1 | 77 67 | 11297 | 0.073178 |
|
||
| 5 1 1 2 | 19 23 1 1 | 19 68 | 11409 | 0.058600 |
|
||
| 6 1 2 2 | 13 12 1 1 | 97 57 | 9617 | 0.072402 |
|
||
| 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.112479 |
|
||
| 1 1 5 2 | 13 11 2 1 | 156 56 | 9506 | 0.053759 |
|
||
| 1 6 5 5 | 17 15 1 1 | 133 95 | 16113 | -0.052707 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9778
|
||
|
||
Printed all single excitations greater than 0.193498
|
||
|
||
Printed all double excitations greater than 0.050581
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.3975 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.1539 %
|
||
|
||
Double Excitation Contribution : 6.8461 %
|
||
|
||
||T1||/||T2|| : 3.6887
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 2 | 100 | | 0.953811 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 3 12 2 1 | 31 57 | 9551 | 0.066974 |
|
||
| 5 1 1 2 | 11 22 1 1 | 11 67 | 11231 | 0.083313 |
|
||
| 6 1 2 2 | 5 11 1 1 | 89 56 | 9439 | 0.080987 |
|
||
| 1 1 5 2 | 7 22 1 1 | 123 67 | 11343 | 0.067846 |
|
||
| 5 6 1 5 | 11 15 3 1 | 67 95 | 16047 | -0.060060 |
|
||
| 5 5 2 5 | 10 7 1 2 | 58 146 | 35628 | -0.075333 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9704
|
||
|
||
Printed all single excitations greater than 0.193033
|
||
|
||
Printed all double excitations greater than 0.052330
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.503125
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.503225 13.693455
|
||
|
||
Converged root to diff. -0.000100 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 1 -108.659430435603127
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.6935 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.6684 %
|
||
|
||
Double Excitation Contribution : 6.3316 %
|
||
|
||
||T1||/||T2|| : 3.8463
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 3 | 33 | | 0.919378 |
|
||
| 6 1 | 2 3 | 34 | | 0.281374 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 21 22 3 1 | 77 67 | 11297 | 0.072627 |
|
||
| 5 1 1 2 | 19 23 1 1 | 19 68 | 11409 | 0.058329 |
|
||
| 6 1 2 2 | 13 12 1 1 | 97 57 | 9617 | 0.072087 |
|
||
| 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.111707 |
|
||
| 1 1 5 2 | 13 11 2 1 | 156 56 | 9506 | 0.053507 |
|
||
| 1 6 5 5 | 17 15 1 1 | 133 95 | 16113 | -0.052294 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9779
|
||
|
||
Printed all single excitations greater than 0.193565
|
||
|
||
Printed all double excitations greater than 0.050325
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 108358
|
||
Converging for 3 roots.
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.770024
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4513665095 12.2823075099
|
||
2 0.6694827310 18.2175518157
|
||
3 0.7637042515 20.7814498114
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -108.711289158024897
|
||
@@ 6 2 -108.493172936518775
|
||
@@ 6 3 -108.398951415999903
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.2823 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6302 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2700 % / 1.0998 %
|
||
|
||
||T1||/||T2|| : 8.4856
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 3 | 33 | | 0.923753 |
|
||
| 6 1 | 2 3 | 34 | | 0.351545 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 21 22 3 1 | 77 67 | (-) 11297 | 0.039273 |
|
||
| 5 1 1 2 | 19 23 1 1 | 19 68 | (-) 11409 | 0.031186 |
|
||
| 6 1 2 2 | 13 12 1 1 | 97 57 | (-) 9617 | 0.024332 |
|
||
| 1 6 5 5 | 17 15 1 1 | 133 95 | (-) 16113 | -0.023645 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9902
|
||
|
||
|
||
Printed all single excitations greater than 0.198626
|
||
|
||
|
||
Printed all double excitations greater than 0.023407
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.2176 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0171 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2969 % / 1.6859 %
|
||
|
||
||T1||/||T2|| : 7.0308
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 2 | 100 | | 0.968928 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 3 12 2 1 | 31 57 | (-) 9551 | 0.033418 |
|
||
| 5 1 1 2 | 11 22 1 1 | 11 67 | (-) 11231 | 0.041640 |
|
||
| 6 1 2 2 | 5 11 1 1 | 89 56 | (-) 9439 | 0.041747 |
|
||
| 1 1 5 2 | 7 22 1 1 | 123 67 | (-) 11343 | 0.033943 |
|
||
| 5 5 2 5 | 10 7 1 2 | 58 146 | (-) 35628 | 0.042710 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9728
|
||
|
||
|
||
Printed all single excitations greater than 0.198007
|
||
|
||
|
||
Printed all double excitations greater than 0.028163
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.7814 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2702 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4100 % / 1.3198 %
|
||
|
||
||T1||/||T2|| : 7.5371
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 49 | | 0.969476 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 1 1 | 12 22 1 2 | 12 49 | (-) 24524 | 0.030690 |
|
||
| 6 1 1 1 | 4 18 1 3 | 4 72 | (-) 27138 | 0.032202 |
|
||
| 6 1 1 1 | 3 18 2 3 | 19 72 | (-) 27153 | 0.028096 |
|
||
| 5 1 2 1 | 14 18 1 3 | 62 72 | (-) 27196 | -0.027378 |
|
||
| 2 1 5 1 | 7 17 1 3 | 91 71 | (-) 27111 | 0.031097 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9718
|
||
|
||
|
||
Printed all single excitations greater than 0.198263
|
||
|
||
|
||
Printed all double excitations greater than 0.026305
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.763704
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.451361 12.282161
|
||
2 0.669468 18.217157
|
||
3 0.763699 20.781299
|
||
|
||
Converged root to diff. 0.000006 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 3 -108.398956968928005
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.2822 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6302 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2700 % / 1.0998 %
|
||
|
||
||T1||/||T2|| : 8.4856
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 3 | 33 | | 0.923753 |
|
||
| 6 1 | 2 3 | 34 | | 0.351544 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 21 22 3 1 | 77 67 | (-) 11297 | 0.039273 |
|
||
| 5 1 1 2 | 19 23 1 1 | 19 68 | (-) 11409 | 0.031186 |
|
||
| 6 1 2 2 | 13 12 1 1 | 97 57 | (-) 9617 | 0.024332 |
|
||
| 1 6 5 5 | 17 15 1 1 | 133 95 | (-) 16113 | -0.023645 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9902
|
||
|
||
|
||
Printed all single excitations greater than 0.198626
|
||
|
||
|
||
Printed all double excitations greater than 0.023407
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.2172 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0171 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2969 % / 1.6859 %
|
||
|
||
||T1||/||T2|| : 7.0308
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 2 | 100 | | 0.968930 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 3 12 2 1 | 31 57 | (-) 9551 | 0.033419 |
|
||
| 5 1 1 2 | 11 22 1 1 | 11 67 | (-) 11231 | 0.041640 |
|
||
| 6 1 2 2 | 5 11 1 1 | 89 56 | (-) 9439 | 0.041747 |
|
||
| 1 1 5 2 | 7 22 1 1 | 123 67 | (-) 11343 | 0.033943 |
|
||
| 5 5 2 5 | 10 7 1 2 | 58 146 | (-) 35628 | 0.042710 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9728
|
||
|
||
|
||
Printed all single excitations greater than 0.198007
|
||
|
||
|
||
Printed all double excitations greater than 0.028163
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.7813 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2702 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4100 % / 1.3198 %
|
||
|
||
||T1||/||T2|| : 7.5372
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 49 | | 0.969477 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 1 1 | 12 22 1 2 | 12 49 | (-) 24524 | 0.030690 |
|
||
| 6 1 1 1 | 4 18 1 3 | 4 72 | (-) 27138 | 0.032202 |
|
||
| 6 1 1 1 | 3 18 2 3 | 19 72 | (-) 27153 | 0.028096 |
|
||
| 5 1 2 1 | 14 18 1 3 | 62 72 | (-) 27196 | -0.027378 |
|
||
| 2 1 5 1 | 7 17 1 3 | 91 71 | (-) 27111 | 0.031097 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9718
|
||
|
||
|
||
Printed all single excitations greater than 0.198263
|
||
|
||
|
||
Printed all double excitations greater than 0.026305
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.669468
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.451429 12.284006
|
||
2 0.669498 18.217979
|
||
|
||
Converged root to diff. -0.000030 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 2 -108.493157219815600
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.2840 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6377 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2686 % / 1.0937 %
|
||
|
||
||T1||/||T2|| : 8.5092
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 3 | 33 | | 0.923827 |
|
||
| 6 1 | 2 3 | 34 | | 0.351456 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 21 22 3 1 | 77 67 | (-) 11297 | 0.039111 |
|
||
| 5 1 1 2 | 19 23 1 1 | 19 68 | (-) 11409 | 0.031108 |
|
||
| 6 1 2 2 | 13 12 1 1 | 97 57 | (-) 9617 | 0.024277 |
|
||
| 1 6 5 5 | 17 15 1 1 | 133 95 | (-) 16113 | -0.023523 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9903
|
||
|
||
|
||
Printed all single excitations greater than 0.198633
|
||
|
||
|
||
Printed all double excitations greater than 0.023343
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.2180 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0335 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2946 % / 1.6719 %
|
||
|
||
||T1||/||T2|| : 7.0607
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 2 | 100 | | 0.969034 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 3 12 2 1 | 31 57 | (-) 9551 | 0.033314 |
|
||
| 5 1 1 2 | 11 22 1 1 | 11 67 | (-) 11231 | 0.041393 |
|
||
| 6 1 2 2 | 5 11 1 1 | 89 56 | (-) 9439 | 0.041513 |
|
||
| 1 1 5 2 | 7 22 1 1 | 123 67 | (-) 11343 | 0.033830 |
|
||
| 5 5 2 5 | 10 7 1 2 | 58 146 | (-) 35628 | 0.042413 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9729
|
||
|
||
|
||
Printed all single excitations greater than 0.198024
|
||
|
||
|
||
Printed all double excitations greater than 0.028046
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.451429
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.451574 12.287965
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.451574
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.451575 12.287968
|
||
|
||
Converged root to diff. -0.000000 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 1 -108.711081141489743
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.2880 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6530 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2659 % / 1.0811 %
|
||
|
||
||T1||/||T2|| : 8.5581
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 3 | 33 | | 0.923961 |
|
||
| 6 1 | 2 3 | 34 | | 0.351318 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 21 22 3 1 | 77 67 | (-) 11297 | 0.038766 |
|
||
| 5 1 1 2 | 19 23 1 1 | 19 68 | (-) 11409 | 0.030934 |
|
||
| 6 1 2 2 | 13 12 1 1 | 97 57 | (-) 9617 | 0.024166 |
|
||
| 1 6 5 5 | 17 15 1 1 | 133 95 | (-) 16113 | -0.023298 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9903
|
||
|
||
|
||
Printed all single excitations greater than 0.198648
|
||
|
||
|
||
Printed all double excitations greater than 0.023212
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 54236
|
||
Converging for 3 roots.
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.776402
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5030694448 13.6892159477
|
||
2 0.6760644641 18.3966498832
|
||
3 0.7694436295 20.9376262296
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -108.659586222702785
|
||
@@ 7 2 -108.486591203442913
|
||
@@ 7 3 -108.393212038062302
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.6892 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.5634 %
|
||
|
||
Double Excitation Contribution : 6.4366 %
|
||
|
||
||T1||/||T2|| : 3.8126
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 3 | 33 | | 0.918816 |
|
||
| 7 1 | 2 3 | 34 | | 0.281392 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.112957 |
|
||
| 5 1 1 3 | 22 14 3 1 | 78 67 | 11298 | 0.053910 |
|
||
| 5 1 1 3 | 19 15 1 1 | 19 68 | 11409 | 0.072590 |
|
||
| 6 1 2 3 | 13 4 1 1 | 97 57 | 9617 | 0.058767 |
|
||
| 1 1 5 3 | 12 3 2 1 | 155 56 | 9505 | 0.073534 |
|
||
| 1 7 5 5 | 17 15 1 1 | 133 95 | 16113 | -0.052973 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9778
|
||
|
||
Printed all single excitations greater than 0.193456
|
||
|
||
Printed all double excitations greater than 0.050741
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.3966 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.0956 %
|
||
|
||
Double Excitation Contribution : 6.9044 %
|
||
|
||
||T1||/||T2|| : 3.6720
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 2 | 100 | | 0.953494 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 3 4 2 1 | 31 57 | 9551 | 0.068076 |
|
||
| 5 1 1 3 | 11 14 1 1 | 11 67 | 11231 | 0.081458 |
|
||
| 6 1 2 3 | 5 3 1 1 | 89 56 | 9439 | 0.083823 |
|
||
| 1 1 5 3 | 7 14 1 1 | 123 67 | 11343 | 0.067187 |
|
||
| 5 7 1 5 | 11 15 3 1 | 67 95 | 16047 | -0.060469 |
|
||
| 5 5 3 5 | 2 7 1 2 | 58 146 | 43608 | -0.075915 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9702
|
||
|
||
Printed all single excitations greater than 0.192972
|
||
|
||
Printed all double excitations greater than 0.052552
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.9376 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.6387 %
|
||
|
||
Double Excitation Contribution : 5.3613 %
|
||
|
||
||T1||/||T2|| : 4.2014
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 57 | | 0.963244 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 23 8 3 3 | 79 38 | 6369 | 0.051203 |
|
||
| 7 1 1 1 | 12 22 1 2 | 12 49 | 32504 | 0.050683 |
|
||
| 7 2 1 2 | 14 3 2 1 | 30 84 | 36512 | 0.072472 |
|
||
| 7 2 1 2 | 16 3 2 1 | 32 84 | 36514 | 0.048350 |
|
||
| 5 2 3 2 | 3 2 1 1 | 59 83 | 36427 | -0.060218 |
|
||
| 5 2 3 2 | 4 2 1 1 | 60 83 | 36428 | -0.048464 |
|
||
| 3 2 5 2 | 2 2 1 1 | 86 83 | 36454 | -0.055845 |
|
||
| 3 2 5 2 | 2 2 2 1 | 101 83 | 36469 | -0.063314 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9766
|
||
|
||
Printed all single excitations greater than 0.194565
|
||
|
||
Printed all double excitations greater than 0.046309
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.769444
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.503074 13.689350
|
||
2 0.676068 18.396738
|
||
3 0.769458 20.938016
|
||
|
||
Converged root to diff. -0.000014 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 3 -108.393197702720542
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.6894 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.5658 %
|
||
|
||
Double Excitation Contribution : 6.4342 %
|
||
|
||
||T1||/||T2|| : 3.8134
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 3 | 33 | | 0.918830 |
|
||
| 7 1 | 2 3 | 34 | | 0.281388 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.112934 |
|
||
| 5 1 1 3 | 22 14 3 1 | 78 67 | 11298 | 0.053904 |
|
||
| 5 1 1 3 | 19 15 1 1 | 19 68 | 11409 | 0.072581 |
|
||
| 6 1 2 3 | 13 4 1 1 | 97 57 | 9617 | 0.058758 |
|
||
| 1 1 5 3 | 12 3 2 1 | 155 56 | 9505 | 0.073513 |
|
||
| 1 7 5 5 | 17 15 1 1 | 133 95 | 16113 | -0.052955 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9778
|
||
|
||
Printed all single excitations greater than 0.193459
|
||
|
||
Printed all double excitations greater than 0.050731
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.3967 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.0994 %
|
||
|
||
Double Excitation Contribution : 6.9006 %
|
||
|
||
||T1||/||T2|| : 3.6731
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 2 | 100 | | 0.953515 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 3 4 2 1 | 31 57 | 9551 | 0.068063 |
|
||
| 5 1 1 3 | 11 14 1 1 | 11 67 | 11231 | 0.081430 |
|
||
| 6 1 2 3 | 5 3 1 1 | 89 56 | 9439 | 0.083794 |
|
||
| 1 1 5 3 | 7 14 1 1 | 123 67 | 11343 | 0.067175 |
|
||
| 5 7 1 5 | 11 15 3 1 | 67 95 | 16047 | -0.060434 |
|
||
| 5 5 3 5 | 2 7 1 2 | 58 146 | 43608 | -0.075877 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9703
|
||
|
||
Printed all single excitations greater than 0.192976
|
||
|
||
Printed all double excitations greater than 0.052538
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.9380 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.6416 %
|
||
|
||
Double Excitation Contribution : 5.3584 %
|
||
|
||
||T1||/||T2|| : 4.2027
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 57 | | 0.963259 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 23 8 3 3 | 79 38 | 6369 | 0.051187 |
|
||
| 7 1 1 1 | 12 22 1 2 | 12 49 | 32504 | 0.050664 |
|
||
| 7 2 1 2 | 14 3 2 1 | 30 84 | 36512 | 0.072442 |
|
||
| 7 2 1 2 | 16 3 2 1 | 32 84 | 36514 | 0.048340 |
|
||
| 5 2 3 2 | 3 2 1 1 | 59 83 | 36427 | -0.060188 |
|
||
| 5 2 3 2 | 4 2 1 1 | 60 83 | 36428 | -0.048442 |
|
||
| 3 2 5 2 | 2 2 1 1 | 86 83 | 36454 | -0.055820 |
|
||
| 3 2 5 2 | 2 2 2 1 | 101 83 | 36469 | -0.063287 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9766
|
||
|
||
Printed all single excitations greater than 0.194568
|
||
|
||
Printed all double excitations greater than 0.046296
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.676068
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.503125 13.690741
|
||
2 0.676097 18.397525
|
||
|
||
Converged root to diff. -0.000029 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 2 -108.486559026484727
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.6907 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.6039 %
|
||
|
||
Double Excitation Contribution : 6.3961 %
|
||
|
||
||T1||/||T2|| : 3.8255
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 3 | 33 | | 0.919035 |
|
||
| 7 1 | 2 3 | 34 | | 0.281380 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.112479 |
|
||
| 5 1 1 3 | 22 14 3 1 | 78 67 | 11298 | 0.053759 |
|
||
| 5 1 1 3 | 19 15 1 1 | 19 68 | 11409 | 0.072402 |
|
||
| 6 1 2 3 | 13 4 1 1 | 97 57 | 9617 | 0.058600 |
|
||
| 1 1 5 3 | 12 3 2 1 | 155 56 | 9505 | 0.073178 |
|
||
| 1 7 5 5 | 17 15 1 1 | 133 95 | 16113 | -0.052707 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9778
|
||
|
||
Printed all single excitations greater than 0.193498
|
||
|
||
Printed all double excitations greater than 0.050581
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.3975 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.1539 %
|
||
|
||
Double Excitation Contribution : 6.8461 %
|
||
|
||
||T1||/||T2|| : 3.6887
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 2 | 100 | | 0.953811 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 3 4 2 1 | 31 57 | 9551 | 0.067846 |
|
||
| 5 1 1 3 | 11 14 1 1 | 11 67 | 11231 | 0.080987 |
|
||
| 6 1 2 3 | 5 3 1 1 | 89 56 | 9439 | 0.083313 |
|
||
| 1 1 5 3 | 7 14 1 1 | 123 67 | 11343 | 0.066974 |
|
||
| 5 7 1 5 | 11 15 3 1 | 67 95 | 16047 | -0.060060 |
|
||
| 5 5 3 5 | 2 7 1 2 | 58 146 | 43608 | -0.075333 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9704
|
||
|
||
Printed all single excitations greater than 0.193033
|
||
|
||
Printed all double excitations greater than 0.052330
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.503125
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.503225 13.693455
|
||
|
||
Converged root to diff. -0.000100 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 1 -108.659430435603127
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.6935 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.6684 %
|
||
|
||
Double Excitation Contribution : 6.3316 %
|
||
|
||
||T1||/||T2|| : 3.8463
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 3 | 33 | | 0.919378 |
|
||
| 7 1 | 2 3 | 34 | | 0.281374 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.111707 |
|
||
| 5 1 1 3 | 22 14 3 1 | 78 67 | 11298 | 0.053507 |
|
||
| 5 1 1 3 | 19 15 1 1 | 19 68 | 11409 | 0.072087 |
|
||
| 6 1 2 3 | 13 4 1 1 | 97 57 | 9617 | 0.058329 |
|
||
| 1 1 5 3 | 12 3 2 1 | 155 56 | 9505 | 0.072627 |
|
||
| 1 7 5 5 | 17 15 1 1 | 133 95 | 16113 | -0.052294 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9779
|
||
|
||
Printed all single excitations greater than 0.193565
|
||
|
||
Printed all double excitations greater than 0.050325
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 108358
|
||
Converging for 3 roots.
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.770024
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4513665095 12.2823075099
|
||
2 0.6694827310 18.2175518157
|
||
3 0.7637042515 20.7814498114
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -108.711289158024897
|
||
@@ 7 2 -108.493172936518576
|
||
@@ 7 3 -108.398951415999903
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.2823 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6302 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2700 % / 1.0998 %
|
||
|
||
||T1||/||T2|| : 8.4856
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 3 | 33 | | 0.923753 |
|
||
| 7 1 | 2 3 | 34 | | 0.351545 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 19 15 1 1 | 19 68 | (-) 11409 | 0.024332 |
|
||
| 6 1 2 3 | 13 4 1 1 | 97 57 | (-) 9617 | 0.031186 |
|
||
| 1 1 5 3 | 12 3 2 1 | 155 56 | (-) 9505 | 0.039273 |
|
||
| 1 7 5 5 | 17 15 1 1 | 133 95 | (-) 16113 | -0.023645 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9902
|
||
|
||
|
||
Printed all single excitations greater than 0.198626
|
||
|
||
|
||
Printed all double excitations greater than 0.023407
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.2176 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0171 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2969 % / 1.6859 %
|
||
|
||
||T1||/||T2|| : 7.0308
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 2 | 100 | | 0.968928 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 3 4 2 1 | 31 57 | (-) 9551 | 0.033943 |
|
||
| 5 1 1 3 | 11 14 1 1 | 11 67 | (-) 11231 | 0.041747 |
|
||
| 6 1 2 3 | 5 3 1 1 | 89 56 | (-) 9439 | 0.041640 |
|
||
| 1 1 5 3 | 7 14 1 1 | 123 67 | (-) 11343 | 0.033418 |
|
||
| 5 5 3 5 | 2 7 1 2 | 58 146 | (-) 43608 | 0.042710 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9728
|
||
|
||
|
||
Printed all single excitations greater than 0.198007
|
||
|
||
|
||
Printed all double excitations greater than 0.028163
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.7814 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2702 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4100 % / 1.3198 %
|
||
|
||
||T1||/||T2|| : 7.5371
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 57 | | 0.969476 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 1 1 | 12 22 1 2 | 12 49 | (-) 32504 | 0.030690 |
|
||
| 7 2 1 2 | 14 3 2 1 | 30 84 | (-) 36512 | -0.027378 |
|
||
| 5 2 3 2 | 3 2 1 1 | 59 83 | (-) 36427 | 0.031097 |
|
||
| 3 2 5 2 | 2 2 1 1 | 86 83 | (-) 36454 | 0.028096 |
|
||
| 3 2 5 2 | 2 2 2 1 | 101 83 | (-) 36469 | 0.032202 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9718
|
||
|
||
|
||
Printed all single excitations greater than 0.198263
|
||
|
||
|
||
Printed all double excitations greater than 0.026305
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.763704
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.451361 12.282161
|
||
2 0.669468 18.217157
|
||
3 0.763699 20.781299
|
||
|
||
Converged root to diff. 0.000006 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 3 -108.398956968928061
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.2822 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6302 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2700 % / 1.0998 %
|
||
|
||
||T1||/||T2|| : 8.4856
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 3 | 33 | | 0.923753 |
|
||
| 7 1 | 2 3 | 34 | | 0.351544 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 19 15 1 1 | 19 68 | (-) 11409 | 0.024332 |
|
||
| 6 1 2 3 | 13 4 1 1 | 97 57 | (-) 9617 | 0.031186 |
|
||
| 1 1 5 3 | 12 3 2 1 | 155 56 | (-) 9505 | 0.039273 |
|
||
| 1 7 5 5 | 17 15 1 1 | 133 95 | (-) 16113 | -0.023645 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9902
|
||
|
||
|
||
Printed all single excitations greater than 0.198626
|
||
|
||
|
||
Printed all double excitations greater than 0.023407
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.2172 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0171 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2969 % / 1.6859 %
|
||
|
||
||T1||/||T2|| : 7.0308
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 2 | 100 | | 0.968930 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 3 4 2 1 | 31 57 | (-) 9551 | 0.033943 |
|
||
| 5 1 1 3 | 11 14 1 1 | 11 67 | (-) 11231 | 0.041747 |
|
||
| 6 1 2 3 | 5 3 1 1 | 89 56 | (-) 9439 | 0.041640 |
|
||
| 1 1 5 3 | 7 14 1 1 | 123 67 | (-) 11343 | 0.033419 |
|
||
| 5 5 3 5 | 2 7 1 2 | 58 146 | (-) 43608 | 0.042710 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9728
|
||
|
||
|
||
Printed all single excitations greater than 0.198007
|
||
|
||
|
||
Printed all double excitations greater than 0.028163
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.7813 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2702 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4100 % / 1.3198 %
|
||
|
||
||T1||/||T2|| : 7.5372
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 57 | | 0.969477 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 1 1 | 12 22 1 2 | 12 49 | (-) 32504 | 0.030690 |
|
||
| 7 2 1 2 | 14 3 2 1 | 30 84 | (-) 36512 | -0.027378 |
|
||
| 5 2 3 2 | 3 2 1 1 | 59 83 | (-) 36427 | 0.031097 |
|
||
| 3 2 5 2 | 2 2 1 1 | 86 83 | (-) 36454 | 0.028096 |
|
||
| 3 2 5 2 | 2 2 2 1 | 101 83 | (-) 36469 | 0.032202 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9718
|
||
|
||
|
||
Printed all single excitations greater than 0.198263
|
||
|
||
|
||
Printed all double excitations greater than 0.026305
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.669468
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.451429 12.284006
|
||
2 0.669498 18.217979
|
||
|
||
Converged root to diff. -0.000030 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 2 -108.493157219815402
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.2840 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6377 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2686 % / 1.0937 %
|
||
|
||
||T1||/||T2|| : 8.5092
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 3 | 33 | | 0.923827 |
|
||
| 7 1 | 2 3 | 34 | | 0.351456 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 19 15 1 1 | 19 68 | (-) 11409 | 0.024277 |
|
||
| 6 1 2 3 | 13 4 1 1 | 97 57 | (-) 9617 | 0.031108 |
|
||
| 1 1 5 3 | 12 3 2 1 | 155 56 | (-) 9505 | 0.039111 |
|
||
| 1 7 5 5 | 17 15 1 1 | 133 95 | (-) 16113 | -0.023523 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9903
|
||
|
||
|
||
Printed all single excitations greater than 0.198633
|
||
|
||
|
||
Printed all double excitations greater than 0.023343
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.2180 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0335 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2946 % / 1.6719 %
|
||
|
||
||T1||/||T2|| : 7.0607
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 2 | 100 | | 0.969034 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 3 4 2 1 | 31 57 | (-) 9551 | 0.033830 |
|
||
| 5 1 1 3 | 11 14 1 1 | 11 67 | (-) 11231 | 0.041513 |
|
||
| 6 1 2 3 | 5 3 1 1 | 89 56 | (-) 9439 | 0.041393 |
|
||
| 1 1 5 3 | 7 14 1 1 | 123 67 | (-) 11343 | 0.033314 |
|
||
| 5 5 3 5 | 2 7 1 2 | 58 146 | (-) 43608 | 0.042413 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9729
|
||
|
||
|
||
Printed all single excitations greater than 0.198024
|
||
|
||
|
||
Printed all double excitations greater than 0.028046
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.451429
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.451574 12.287965
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.451574
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.451575 12.287968
|
||
|
||
Converged root to diff. -0.000000 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 1 -108.711081141489728
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.2880 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6530 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2659 % / 1.0811 %
|
||
|
||
||T1||/||T2|| : 8.5581
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 3 | 33 | | 0.923961 |
|
||
| 7 1 | 2 3 | 34 | | 0.351318 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 19 15 1 1 | 19 68 | (-) 11409 | 0.024166 |
|
||
| 6 1 2 3 | 13 4 1 1 | 97 57 | (-) 9617 | 0.030934 |
|
||
| 1 1 5 3 | 12 3 2 1 | 155 56 | (-) 9505 | 0.038766 |
|
||
| 1 7 5 5 | 17 15 1 1 | 133 95 | (-) 16113 | -0.023298 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9903
|
||
|
||
|
||
Printed all single excitations greater than 0.198648
|
||
|
||
|
||
Printed all double excitations greater than 0.023212
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 49532
|
||
Converging for 3 roots.
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.987066
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6068971466 16.5145114329
|
||
2 0.6146632972 16.7258391396
|
||
3 0.9797319320 26.6598620245
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -108.555758520908711
|
||
@@ 8 2 -108.547992370349689
|
||
@@ 8 3 -108.182923735535653
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.5145 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.1412 %
|
||
|
||
Double Excitation Contribution : 2.8588 %
|
||
|
||
||T1||/||T2|| : 5.8292
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 41 | | 0.650366 |
|
||
| 6 3 | 2 1 | 42 | | 0.245686 |
|
||
| 7 2 | 1 1 | 25 | | -0.650366 |
|
||
| 7 2 | 2 1 | 26 | | -0.245686 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 25 12 1 1 | 25 36 | 5975 | -0.007066 |
|
||
| 5 3 1 2 | 27 12 1 1 | 27 36 | 5977 | -0.007278 |
|
||
| 5 3 1 2 | 13 12 2 1 | 41 36 | 5991 | 0.009722 |
|
||
| 5 3 1 2 | 14 12 2 1 | 42 36 | 5992 | 0.006957 |
|
||
| 5 3 1 2 | 16 12 2 1 | 44 36 | 5994 | -0.006955 |
|
||
| 7 3 3 2 | 9 11 1 1 | 109 35 | 5889 | 0.008650 |
|
||
| 7 3 3 2 | 10 11 1 1 | 110 35 | 5890 | 0.008346 |
|
||
| 1 3 5 2 | 1 11 1 1 | 117 35 | 5897 | 0.012228 |
|
||
| 1 3 5 2 | 10 11 1 1 | 126 35 | 5906 | -0.007909 |
|
||
| 1 3 5 2 | 12 11 1 1 | 128 35 | 5908 | -0.009547 |
|
||
| 1 3 5 2 | 25 11 1 1 | 141 35 | 5921 | 0.014114 |
|
||
| 1 3 5 2 | 27 11 1 1 | 143 35 | 5923 | -0.009547 |
|
||
| 1 3 5 2 | 1 11 2 1 | 144 35 | 5924 | -0.007713 |
|
||
| 1 3 5 2 | 20 11 2 1 | 163 35 | 5943 | -0.010488 |
|
||
| 1 3 5 2 | 21 11 2 1 | 164 35 | 5944 | 0.007483 |
|
||
| 5 2 1 3 | 11 3 2 1 | 39 42 | 7009 | -0.008650 |
|
||
| 5 2 1 3 | 12 3 2 1 | 40 42 | 7010 | -0.008346 |
|
||
| 5 2 1 3 | 19 3 2 1 | 47 42 | 7017 | -0.012228 |
|
||
| 5 2 1 3 | 28 3 2 1 | 56 42 | 7026 | -0.014114 |
|
||
| 5 2 1 3 | 2 3 3 1 | 58 42 | 7028 | 0.009547 |
|
||
| 5 2 1 3 | 3 3 3 1 | 59 42 | 7029 | 0.007713 |
|
||
| 5 2 1 3 | 15 3 3 1 | 71 42 | 7041 | 0.007909 |
|
||
| 5 2 1 3 | 17 3 3 1 | 73 42 | 7043 | 0.009547 |
|
||
| 6 2 2 3 | 9 3 1 1 | 93 42 | 7063 | 0.010488 |
|
||
| 6 2 2 3 | 10 3 1 1 | 94 42 | 7064 | -0.007483 |
|
||
| 1 2 5 3 | 10 3 1 1 | 126 42 | 7096 | -0.009722 |
|
||
| 1 2 5 3 | 11 3 1 1 | 127 42 | 7097 | -0.006957 |
|
||
| 1 2 5 3 | 13 3 1 1 | 129 42 | 7099 | 0.006955 |
|
||
| 1 2 5 3 | 24 3 1 1 | 140 42 | 7110 | 0.007066 |
|
||
| 1 2 5 3 | 26 3 1 1 | 142 42 | 7112 | 0.007278 |
|
||
| 6 3 1 1 | 3 2 1 2 | 3 17 | 13727 | 0.007071 |
|
||
| 6 3 1 1 | 14 2 1 2 | 14 17 | 13738 | 0.016004 |
|
||
| 6 3 1 1 | 15 2 1 2 | 15 17 | 13739 | 0.012862 |
|
||
| 6 3 1 1 | 8 2 2 2 | 24 17 | 13748 | 0.016002 |
|
||
| 6 3 1 1 | 12 2 2 2 | 28 17 | 13752 | 0.012865 |
|
||
| 6 3 1 1 | 12 3 1 2 | 12 18 | 13850 | 0.007964 |
|
||
| 6 3 1 1 | 6 3 2 2 | 22 18 | 13860 | 0.007964 |
|
||
| 6 3 1 1 | 2 3 3 3 | 34 33 | 15582 | 0.010547 |
|
||
| 6 3 1 1 | 15 4 2 3 | 31 34 | 15693 | -0.011030 |
|
||
| 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | 0.009598 |
|
||
| 5 3 2 1 | 18 2 1 2 | 66 17 | 13790 | 0.013152 |
|
||
| 8 3 3 1 | 6 2 1 3 | 82 32 | 15516 | -0.007417 |
|
||
| 2 3 5 1 | 3 1 2 2 | 102 16 | 13712 | -0.007325 |
|
||
| 2 3 5 1 | 12 2 1 3 | 96 32 | 15530 | 0.017676 |
|
||
| 2 3 5 1 | 7 2 2 3 | 106 32 | 15540 | 0.017677 |
|
||
| 2 3 5 1 | 10 3 1 3 | 94 33 | 15642 | 0.009146 |
|
||
| 2 3 5 1 | 5 3 2 3 | 104 33 | 15652 | 0.009147 |
|
||
| 2 4 5 2 | 10 6 2 1 | 109 51 | 17709 | 0.017170 |
|
||
| 2 4 5 2 | 11 6 2 1 | 110 51 | 17710 | 0.009841 |
|
||
| 5 1 2 3 | 11 23 1 1 | 59 76 | 20509 | 0.017168 |
|
||
| 5 1 2 3 | 12 23 1 1 | 60 76 | 20510 | 0.009839 |
|
||
| 5 1 2 3 | 9 24 1 1 | 57 77 | 20621 | -0.010645 |
|
||
| 5 1 2 3 | 10 24 1 1 | 58 77 | 20622 | -0.007070 |
|
||
| 2 1 5 3 | 2 2 2 1 | 101 55 | 18157 | 0.010641 |
|
||
| 2 1 5 3 | 3 2 2 1 | 102 55 | 18158 | 0.007067 |
|
||
| 6 7 1 5 | 11 4 1 2 | 11 100 | 23197 | 0.008757 |
|
||
| 6 7 1 5 | 5 7 1 2 | 5 103 | 23533 | -0.007011 |
|
||
| 7 2 1 1 | 3 2 1 2 | 3 17 | 26495 | -0.007071 |
|
||
| 7 2 1 1 | 16 2 1 2 | 16 17 | 26508 | 0.016002 |
|
||
| 7 2 1 1 | 4 2 2 2 | 20 17 | 26512 | 0.012865 |
|
||
| 7 2 1 1 | 9 2 3 2 | 41 17 | 26533 | -0.016004 |
|
||
| 7 2 1 1 | 10 2 3 2 | 42 17 | 26534 | -0.012862 |
|
||
| 7 2 1 1 | 14 3 1 2 | 14 18 | 26620 | 0.007964 |
|
||
| 7 2 1 1 | 7 3 3 2 | 39 18 | 26645 | -0.007964 |
|
||
| 7 2 1 1 | 9 3 1 3 | 9 33 | 28325 | -0.017676 |
|
||
| 7 2 1 1 | 2 3 3 3 | 34 33 | 28350 | -0.010547 |
|
||
| 7 2 1 1 | 7 4 1 3 | 7 34 | 28437 | -0.009146 |
|
||
| 7 2 1 1 | 15 4 2 3 | 31 34 | 28461 | 0.011030 |
|
||
| 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | -0.009598 |
|
||
| 5 2 3 1 | 10 2 1 2 | 66 17 | 26558 | -0.013152 |
|
||
| 5 2 3 1 | 26 2 1 3 | 82 32 | 28284 | 0.007417 |
|
||
| 3 2 5 1 | 3 1 2 2 | 102 16 | 26480 | 0.007325 |
|
||
| 3 2 5 1 | 14 2 1 3 | 98 32 | 28300 | 0.017677 |
|
||
| 3 2 5 1 | 12 3 1 3 | 96 33 | 28412 | 0.009147 |
|
||
| 7 1 1 2 | 1 4 1 1 | 1 49 | 30141 | -0.017168 |
|
||
| 7 1 1 2 | 2 4 1 1 | 2 49 | 30142 | -0.009839 |
|
||
| 3 1 5 2 | 14 4 2 1 | 113 49 | 30253 | 0.010645 |
|
||
| 3 1 5 2 | 15 4 2 1 | 114 49 | 30254 | 0.007070 |
|
||
| 3 1 5 2 | 9 14 1 1 | 93 59 | 31373 | 0.017170 |
|
||
| 3 1 5 2 | 10 14 1 1 | 94 59 | 31374 | 0.009841 |
|
||
| 3 1 5 2 | 1 18 1 1 | 85 63 | 31821 | 0.010641 |
|
||
| 3 1 5 2 | 2 18 1 1 | 86 63 | 31822 | 0.007067 |
|
||
| 7 6 1 5 | 11 4 1 2 | 11 100 | 35965 | -0.008757 |
|
||
| 7 6 1 5 | 5 7 1 2 | 5 103 | 36301 | 0.007011 |
|
||
| 8 1 1 1 | 6 3 1 3 | 6 57 | 41474 | 0.008649 |
|
||
| 8 1 1 1 | 2 3 2 3 | 10 57 | 41478 | 0.008348 |
|
||
| 8 1 1 1 | 1 4 1 3 | 1 58 | 41541 | 0.017961 |
|
||
| 8 1 1 1 | 2 4 1 3 | 2 58 | 41542 | -0.010194 |
|
||
| 8 1 1 1 | 3 4 1 3 | 3 58 | 41543 | 0.009264 |
|
||
| 8 1 1 1 | 4 4 1 3 | 4 58 | 41544 | 0.009547 |
|
||
| 8 1 1 1 | 5 4 1 3 | 5 58 | 41545 | 0.007156 |
|
||
| 8 1 1 1 | 8 6 3 3 | 24 60 | 41708 | -0.008036 |
|
||
| 7 1 2 1 | 7 3 1 3 | 31 57 | 41499 | 0.013337 |
|
||
| 7 1 2 1 | 8 3 1 3 | 32 57 | 41500 | 0.017017 |
|
||
| 7 1 2 1 | 9 3 1 3 | 33 57 | 41501 | 0.012228 |
|
||
| 7 1 2 1 | 10 3 1 3 | 34 57 | 41502 | 0.011338 |
|
||
| 7 1 2 1 | 11 3 1 3 | 35 57 | 41503 | 0.011732 |
|
||
| 6 1 3 1 | 4 4 1 3 | 44 58 | 41584 | -0.015846 |
|
||
| 6 1 3 1 | 6 4 1 3 | 46 58 | 41586 | -0.014500 |
|
||
| 6 1 3 1 | 7 4 1 3 | 47 58 | 41587 | 0.010490 |
|
||
| 6 1 3 1 | 9 4 1 3 | 49 58 | 41589 | -0.009353 |
|
||
| 6 1 3 1 | 11 4 1 3 | 51 58 | 41591 | 0.007481 |
|
||
| 6 1 3 1 | 14 5 1 3 | 54 59 | 41666 | -0.012356 |
|
||
| 4 1 5 1 | 2 3 1 3 | 58 57 | 41526 | 0.025204 |
|
||
| 4 1 5 1 | 3 3 1 3 | 59 57 | 41527 | -0.016400 |
|
||
| 4 1 5 1 | 4 3 1 3 | 60 57 | 41528 | 0.009152 |
|
||
| 4 1 5 1 | 5 3 1 3 | 61 57 | 41529 | -0.009547 |
|
||
| 4 1 5 1 | 6 3 1 3 | 62 57 | 41530 | 0.010419 |
|
||
| 4 1 5 1 | 3 6 2 3 | 67 60 | 41751 | 0.008043 |
|
||
| 8 2 1 2 | 6 13 2 1 | 14 94 | 44146 | 0.008649 |
|
||
| 8 2 1 2 | 2 13 3 1 | 18 94 | 44150 | 0.008348 |
|
||
| 8 2 1 2 | 1 14 2 1 | 9 95 | 44213 | -0.025204 |
|
||
| 8 2 1 2 | 2 14 2 1 | 10 95 | 44214 | 0.016400 |
|
||
| 8 2 1 2 | 3 14 2 1 | 11 95 | 44215 | -0.009152 |
|
||
| 8 2 1 2 | 4 14 2 1 | 12 95 | 44216 | 0.009547 |
|
||
| 8 2 1 2 | 5 14 2 1 | 13 95 | 44217 | -0.010419 |
|
||
| 7 2 2 2 | 15 13 1 1 | 39 94 | 44171 | -0.013337 |
|
||
| 7 2 2 2 | 16 13 1 1 | 40 94 | 44172 | -0.017017 |
|
||
| 6 2 3 2 | 1 13 1 1 | 41 94 | 44173 | 0.012228 |
|
||
| 6 2 3 2 | 2 13 1 1 | 42 94 | 44174 | -0.011338 |
|
||
| 6 2 3 2 | 3 13 1 1 | 43 94 | 44175 | -0.011732 |
|
||
| 6 2 3 2 | 12 14 1 1 | 52 95 | 44256 | 0.015846 |
|
||
| 6 2 3 2 | 14 14 1 1 | 54 95 | 44258 | 0.014500 |
|
||
| 6 2 3 2 | 15 14 1 1 | 55 95 | 44259 | 0.010490 |
|
||
| 4 2 5 2 | 2 13 2 1 | 66 94 | 44198 | -0.017961 |
|
||
| 4 2 5 2 | 3 13 2 1 | 67 94 | 44199 | 0.010194 |
|
||
| 4 2 5 2 | 4 13 2 1 | 68 94 | 44200 | -0.009264 |
|
||
| 4 2 5 2 | 5 13 2 1 | 69 94 | 44201 | -0.009547 |
|
||
| 4 2 5 2 | 6 13 2 1 | 70 94 | 44202 | -0.007156 |
|
||
| 4 2 5 2 | 1 14 1 1 | 57 95 | 44261 | 0.009353 |
|
||
| 4 2 5 2 | 3 14 1 1 | 59 95 | 44263 | 0.007481 |
|
||
| 4 2 5 2 | 6 15 1 1 | 62 96 | 44338 | 0.012356 |
|
||
| 8 3 1 3 | 1 1 3 1 | 17 97 | 44365 | 0.008036 |
|
||
| 8 3 1 3 | 3 2 1 1 | 3 98 | 44423 | -0.008043 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9921
|
||
|
||
Printed all single excitations greater than 0.197120
|
||
|
||
Printed all double excitations greater than 0.006763
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.7258 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.7876 %
|
||
|
||
Double Excitation Contribution : 4.2124 %
|
||
|
||
||T1||/||T2|| : 4.7686
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 41 | | 0.652333 |
|
||
| 6 3 | 2 1 | 42 | | 0.227121 |
|
||
| 7 2 | 1 1 | 25 | | 0.652333 |
|
||
| 7 2 | 2 1 | 26 | | 0.227121 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 1 3 3 3 | 33 33 | 15581 | 0.064999 |
|
||
| 7 2 1 1 | 1 3 3 3 | 33 33 | 28349 | 0.065000 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9812
|
||
|
||
Printed all single excitations greater than 0.195742
|
||
|
||
Printed all double excitations greater than 0.041048
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.6599 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.5805 %
|
||
|
||
Double Excitation Contribution : 6.4195 %
|
||
|
||
||T1||/||T2|| : 3.8181
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 41 | | 0.233705 |
|
||
| 6 3 | 2 1 | 42 | | -0.636254 |
|
||
| 7 2 | 1 1 | 25 | | -0.233734 |
|
||
| 7 2 | 2 1 | 26 | | 0.636337 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 2 1 | 7 3 1 3 | 31 57 | 41499 | 0.062494 |
|
||
| 7 2 2 2 | 15 13 1 1 | 39 94 | 44171 | -0.062486 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9627
|
||
|
||
Printed all single excitations greater than 0.193474
|
||
|
||
Printed all double excitations greater than 0.050673
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.979732
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.606909 16.514832
|
||
2 0.614679 16.726280
|
||
3 0.979753 26.660431
|
||
|
||
Converged root to diff. -0.000021 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 3 -108.182902835866486
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.5148 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.1416 %
|
||
|
||
Double Excitation Contribution : 2.8584 %
|
||
|
||
||T1||/||T2|| : 5.8297
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 41 | | 0.650367 |
|
||
| 6 3 | 2 1 | 42 | | 0.245688 |
|
||
| 7 2 | 1 1 | 25 | | -0.650367 |
|
||
| 7 2 | 2 1 | 26 | | -0.245688 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 25 12 1 1 | 25 36 | 5975 | -0.007067 |
|
||
| 5 3 1 2 | 27 12 1 1 | 27 36 | 5977 | -0.007278 |
|
||
| 5 3 1 2 | 13 12 2 1 | 41 36 | 5991 | 0.009722 |
|
||
| 5 3 1 2 | 14 12 2 1 | 42 36 | 5992 | 0.006957 |
|
||
| 5 3 1 2 | 16 12 2 1 | 44 36 | 5994 | -0.006955 |
|
||
| 7 3 3 2 | 9 11 1 1 | 109 35 | 5889 | 0.008650 |
|
||
| 7 3 3 2 | 10 11 1 1 | 110 35 | 5890 | 0.008346 |
|
||
| 1 3 5 2 | 1 11 1 1 | 117 35 | 5897 | 0.012228 |
|
||
| 1 3 5 2 | 10 11 1 1 | 126 35 | 5906 | -0.007909 |
|
||
| 1 3 5 2 | 12 11 1 1 | 128 35 | 5908 | -0.009547 |
|
||
| 1 3 5 2 | 25 11 1 1 | 141 35 | 5921 | 0.014114 |
|
||
| 1 3 5 2 | 27 11 1 1 | 143 35 | 5923 | -0.009547 |
|
||
| 1 3 5 2 | 1 11 2 1 | 144 35 | 5924 | -0.007713 |
|
||
| 1 3 5 2 | 20 11 2 1 | 163 35 | 5943 | -0.010488 |
|
||
| 1 3 5 2 | 21 11 2 1 | 164 35 | 5944 | 0.007483 |
|
||
| 5 2 1 3 | 11 3 2 1 | 39 42 | 7009 | -0.008650 |
|
||
| 5 2 1 3 | 12 3 2 1 | 40 42 | 7010 | -0.008346 |
|
||
| 5 2 1 3 | 19 3 2 1 | 47 42 | 7017 | -0.012228 |
|
||
| 5 2 1 3 | 28 3 2 1 | 56 42 | 7026 | -0.014114 |
|
||
| 5 2 1 3 | 2 3 3 1 | 58 42 | 7028 | 0.009547 |
|
||
| 5 2 1 3 | 3 3 3 1 | 59 42 | 7029 | 0.007713 |
|
||
| 5 2 1 3 | 15 3 3 1 | 71 42 | 7041 | 0.007909 |
|
||
| 5 2 1 3 | 17 3 3 1 | 73 42 | 7043 | 0.009547 |
|
||
| 6 2 2 3 | 9 3 1 1 | 93 42 | 7063 | 0.010488 |
|
||
| 6 2 2 3 | 10 3 1 1 | 94 42 | 7064 | -0.007483 |
|
||
| 1 2 5 3 | 10 3 1 1 | 126 42 | 7096 | -0.009722 |
|
||
| 1 2 5 3 | 11 3 1 1 | 127 42 | 7097 | -0.006957 |
|
||
| 1 2 5 3 | 13 3 1 1 | 129 42 | 7099 | 0.006955 |
|
||
| 1 2 5 3 | 24 3 1 1 | 140 42 | 7110 | 0.007067 |
|
||
| 1 2 5 3 | 26 3 1 1 | 142 42 | 7112 | 0.007278 |
|
||
| 6 3 1 1 | 3 2 1 2 | 3 17 | 13727 | 0.007071 |
|
||
| 6 3 1 1 | 14 2 1 2 | 14 17 | 13738 | 0.016003 |
|
||
| 6 3 1 1 | 15 2 1 2 | 15 17 | 13739 | 0.012862 |
|
||
| 6 3 1 1 | 8 2 2 2 | 24 17 | 13748 | 0.016002 |
|
||
| 6 3 1 1 | 12 2 2 2 | 28 17 | 13752 | 0.012865 |
|
||
| 6 3 1 1 | 12 3 1 2 | 12 18 | 13850 | 0.007965 |
|
||
| 6 3 1 1 | 6 3 2 2 | 22 18 | 13860 | 0.007965 |
|
||
| 6 3 1 1 | 2 3 3 3 | 34 33 | 15582 | 0.010542 |
|
||
| 6 3 1 1 | 15 4 2 3 | 31 34 | 15693 | -0.011025 |
|
||
| 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | 0.009597 |
|
||
| 5 3 2 1 | 18 2 1 2 | 66 17 | 13790 | 0.013151 |
|
||
| 8 3 3 1 | 6 2 1 3 | 82 32 | 15516 | -0.007416 |
|
||
| 2 3 5 1 | 3 1 2 2 | 102 16 | 13712 | -0.007325 |
|
||
| 2 3 5 1 | 12 2 1 3 | 96 32 | 15530 | 0.017676 |
|
||
| 2 3 5 1 | 7 2 2 3 | 106 32 | 15540 | 0.017676 |
|
||
| 2 3 5 1 | 10 3 1 3 | 94 33 | 15642 | 0.009147 |
|
||
| 2 3 5 1 | 5 3 2 3 | 104 33 | 15652 | 0.009147 |
|
||
| 2 4 5 2 | 10 6 2 1 | 109 51 | 17709 | 0.017170 |
|
||
| 2 4 5 2 | 11 6 2 1 | 110 51 | 17710 | 0.009841 |
|
||
| 5 1 2 3 | 11 23 1 1 | 59 76 | 20509 | 0.017168 |
|
||
| 5 1 2 3 | 12 23 1 1 | 60 76 | 20510 | 0.009840 |
|
||
| 5 1 2 3 | 9 24 1 1 | 57 77 | 20621 | -0.010645 |
|
||
| 5 1 2 3 | 10 24 1 1 | 58 77 | 20622 | -0.007070 |
|
||
| 2 1 5 3 | 2 2 2 1 | 101 55 | 18157 | 0.010641 |
|
||
| 2 1 5 3 | 3 2 2 1 | 102 55 | 18158 | 0.007068 |
|
||
| 6 7 1 5 | 11 4 1 2 | 11 100 | 23197 | 0.008757 |
|
||
| 6 7 1 5 | 5 7 1 2 | 5 103 | 23533 | -0.007012 |
|
||
| 7 2 1 1 | 3 2 1 2 | 3 17 | 26495 | -0.007071 |
|
||
| 7 2 1 1 | 16 2 1 2 | 16 17 | 26508 | 0.016002 |
|
||
| 7 2 1 1 | 4 2 2 2 | 20 17 | 26512 | 0.012865 |
|
||
| 7 2 1 1 | 9 2 3 2 | 41 17 | 26533 | -0.016003 |
|
||
| 7 2 1 1 | 10 2 3 2 | 42 17 | 26534 | -0.012862 |
|
||
| 7 2 1 1 | 14 3 1 2 | 14 18 | 26620 | 0.007965 |
|
||
| 7 2 1 1 | 7 3 3 2 | 39 18 | 26645 | -0.007965 |
|
||
| 7 2 1 1 | 9 3 1 3 | 9 33 | 28325 | -0.017676 |
|
||
| 7 2 1 1 | 2 3 3 3 | 34 33 | 28350 | -0.010542 |
|
||
| 7 2 1 1 | 7 4 1 3 | 7 34 | 28437 | -0.009147 |
|
||
| 7 2 1 1 | 15 4 2 3 | 31 34 | 28461 | 0.011025 |
|
||
| 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | -0.009597 |
|
||
| 5 2 3 1 | 10 2 1 2 | 66 17 | 26558 | -0.013151 |
|
||
| 5 2 3 1 | 26 2 1 3 | 82 32 | 28284 | 0.007416 |
|
||
| 3 2 5 1 | 3 1 2 2 | 102 16 | 26480 | 0.007325 |
|
||
| 3 2 5 1 | 14 2 1 3 | 98 32 | 28300 | 0.017676 |
|
||
| 3 2 5 1 | 12 3 1 3 | 96 33 | 28412 | 0.009147 |
|
||
| 7 1 1 2 | 1 4 1 1 | 1 49 | 30141 | -0.017168 |
|
||
| 7 1 1 2 | 2 4 1 1 | 2 49 | 30142 | -0.009840 |
|
||
| 3 1 5 2 | 14 4 2 1 | 113 49 | 30253 | 0.010645 |
|
||
| 3 1 5 2 | 15 4 2 1 | 114 49 | 30254 | 0.007070 |
|
||
| 3 1 5 2 | 9 14 1 1 | 93 59 | 31373 | 0.017170 |
|
||
| 3 1 5 2 | 10 14 1 1 | 94 59 | 31374 | 0.009841 |
|
||
| 3 1 5 2 | 1 18 1 1 | 85 63 | 31821 | 0.010641 |
|
||
| 3 1 5 2 | 2 18 1 1 | 86 63 | 31822 | 0.007068 |
|
||
| 7 6 1 5 | 11 4 1 2 | 11 100 | 35965 | -0.008757 |
|
||
| 7 6 1 5 | 5 7 1 2 | 5 103 | 36301 | 0.007012 |
|
||
| 8 1 1 1 | 6 3 1 3 | 6 57 | 41474 | 0.008648 |
|
||
| 8 1 1 1 | 2 3 2 3 | 10 57 | 41478 | 0.008348 |
|
||
| 8 1 1 1 | 1 4 1 3 | 1 58 | 41541 | 0.017954 |
|
||
| 8 1 1 1 | 2 4 1 3 | 2 58 | 41542 | -0.010194 |
|
||
| 8 1 1 1 | 3 4 1 3 | 3 58 | 41543 | 0.009262 |
|
||
| 8 1 1 1 | 4 4 1 3 | 4 58 | 41544 | 0.009547 |
|
||
| 8 1 1 1 | 5 4 1 3 | 5 58 | 41545 | 0.007156 |
|
||
| 8 1 1 1 | 8 6 3 3 | 24 60 | 41708 | -0.008032 |
|
||
| 7 1 2 1 | 7 3 1 3 | 31 57 | 41499 | 0.013328 |
|
||
| 7 1 2 1 | 8 3 1 3 | 32 57 | 41500 | 0.017012 |
|
||
| 7 1 2 1 | 9 3 1 3 | 33 57 | 41501 | 0.012228 |
|
||
| 7 1 2 1 | 10 3 1 3 | 34 57 | 41502 | 0.011337 |
|
||
| 7 1 2 1 | 11 3 1 3 | 35 57 | 41503 | 0.011730 |
|
||
| 6 1 3 1 | 4 4 1 3 | 44 58 | 41584 | -0.015838 |
|
||
| 6 1 3 1 | 6 4 1 3 | 46 58 | 41586 | -0.014497 |
|
||
| 6 1 3 1 | 7 4 1 3 | 47 58 | 41587 | 0.010490 |
|
||
| 6 1 3 1 | 9 4 1 3 | 49 58 | 41589 | -0.009352 |
|
||
| 6 1 3 1 | 11 4 1 3 | 51 58 | 41591 | 0.007481 |
|
||
| 6 1 3 1 | 14 5 1 3 | 54 59 | 41666 | -0.012352 |
|
||
| 4 1 5 1 | 2 3 1 3 | 58 57 | 41526 | 0.025197 |
|
||
| 4 1 5 1 | 3 3 1 3 | 59 57 | 41527 | -0.016399 |
|
||
| 4 1 5 1 | 4 3 1 3 | 60 57 | 41528 | 0.009151 |
|
||
| 4 1 5 1 | 5 3 1 3 | 61 57 | 41529 | -0.009547 |
|
||
| 4 1 5 1 | 6 3 1 3 | 62 57 | 41530 | 0.010420 |
|
||
| 4 1 5 1 | 3 6 2 3 | 67 60 | 41751 | 0.008040 |
|
||
| 8 2 1 2 | 6 13 2 1 | 14 94 | 44146 | 0.008648 |
|
||
| 8 2 1 2 | 2 13 3 1 | 18 94 | 44150 | 0.008348 |
|
||
| 8 2 1 2 | 1 14 2 1 | 9 95 | 44213 | -0.025197 |
|
||
| 8 2 1 2 | 2 14 2 1 | 10 95 | 44214 | 0.016399 |
|
||
| 8 2 1 2 | 3 14 2 1 | 11 95 | 44215 | -0.009151 |
|
||
| 8 2 1 2 | 4 14 2 1 | 12 95 | 44216 | 0.009547 |
|
||
| 8 2 1 2 | 5 14 2 1 | 13 95 | 44217 | -0.010420 |
|
||
| 7 2 2 2 | 15 13 1 1 | 39 94 | 44171 | -0.013328 |
|
||
| 7 2 2 2 | 16 13 1 1 | 40 94 | 44172 | -0.017012 |
|
||
| 6 2 3 2 | 1 13 1 1 | 41 94 | 44173 | 0.012228 |
|
||
| 6 2 3 2 | 2 13 1 1 | 42 94 | 44174 | -0.011337 |
|
||
| 6 2 3 2 | 3 13 1 1 | 43 94 | 44175 | -0.011730 |
|
||
| 6 2 3 2 | 12 14 1 1 | 52 95 | 44256 | 0.015838 |
|
||
| 6 2 3 2 | 14 14 1 1 | 54 95 | 44258 | 0.014497 |
|
||
| 6 2 3 2 | 15 14 1 1 | 55 95 | 44259 | 0.010490 |
|
||
| 4 2 5 2 | 2 13 2 1 | 66 94 | 44198 | -0.017954 |
|
||
| 4 2 5 2 | 3 13 2 1 | 67 94 | 44199 | 0.010194 |
|
||
| 4 2 5 2 | 4 13 2 1 | 68 94 | 44200 | -0.009262 |
|
||
| 4 2 5 2 | 5 13 2 1 | 69 94 | 44201 | -0.009547 |
|
||
| 4 2 5 2 | 6 13 2 1 | 70 94 | 44202 | -0.007156 |
|
||
| 4 2 5 2 | 1 14 1 1 | 57 95 | 44261 | 0.009352 |
|
||
| 4 2 5 2 | 3 14 1 1 | 59 95 | 44263 | 0.007481 |
|
||
| 4 2 5 2 | 6 15 1 1 | 62 96 | 44338 | 0.012352 |
|
||
| 8 3 1 3 | 1 1 3 1 | 17 97 | 44365 | 0.008032 |
|
||
| 8 3 1 3 | 3 2 1 1 | 3 98 | 44423 | -0.008040 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9921
|
||
|
||
Printed all single excitations greater than 0.197121
|
||
|
||
Printed all double excitations greater than 0.006763
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.7263 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.7876 %
|
||
|
||
Double Excitation Contribution : 4.2124 %
|
||
|
||
||T1||/||T2|| : 4.7686
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 41 | | 0.652333 |
|
||
| 6 3 | 2 1 | 42 | | 0.227121 |
|
||
| 7 2 | 1 1 | 25 | | 0.652333 |
|
||
| 7 2 | 2 1 | 26 | | 0.227121 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 1 3 3 3 | 33 33 | 15581 | 0.064999 |
|
||
| 7 2 1 1 | 1 3 3 3 | 33 33 | 28349 | 0.065000 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9812
|
||
|
||
Printed all single excitations greater than 0.195742
|
||
|
||
Printed all double excitations greater than 0.041048
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.6604 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.5851 %
|
||
|
||
Double Excitation Contribution : 6.4149 %
|
||
|
||
||T1||/||T2|| : 3.8195
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 41 | | 0.233710 |
|
||
| 6 3 | 2 1 | 42 | | -0.636270 |
|
||
| 7 2 | 1 1 | 25 | | -0.233738 |
|
||
| 7 2 | 2 1 | 26 | | 0.636354 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 2 1 | 7 3 1 3 | 31 57 | 41499 | 0.062462 |
|
||
| 7 2 2 2 | 15 13 1 1 | 39 94 | 44171 | -0.062454 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9627
|
||
|
||
Printed all single excitations greater than 0.193479
|
||
|
||
Printed all double excitations greater than 0.050655
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.614679
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.607528 16.531685
|
||
2 0.615526 16.749317
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.615526
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.607527 16.531657
|
||
2 0.615525 16.749276
|
||
|
||
Converged root to diff. 0.000002 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 2 -108.547131084267917
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.5317 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.1793 %
|
||
|
||
Double Excitation Contribution : 2.8207 %
|
||
|
||
||T1||/||T2|| : 5.8696
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 41 | | 0.650487 |
|
||
| 6 3 | 2 1 | 42 | | 0.245741 |
|
||
| 7 2 | 1 1 | 25 | | -0.650487 |
|
||
| 7 2 | 2 1 | 26 | | -0.245741 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 25 12 1 1 | 25 36 | 5975 | -0.007044 |
|
||
| 5 3 1 2 | 27 12 1 1 | 27 36 | 5977 | -0.007268 |
|
||
| 5 3 1 2 | 13 12 2 1 | 41 36 | 5991 | 0.009690 |
|
||
| 5 3 1 2 | 14 12 2 1 | 42 36 | 5992 | 0.006946 |
|
||
| 5 3 1 2 | 16 12 2 1 | 44 36 | 5994 | -0.006953 |
|
||
| 7 3 3 2 | 9 11 1 1 | 109 35 | 5889 | 0.008607 |
|
||
| 7 3 3 2 | 10 11 1 1 | 110 35 | 5890 | 0.008333 |
|
||
| 1 3 5 2 | 1 11 1 1 | 117 35 | 5897 | 0.012109 |
|
||
| 1 3 5 2 | 10 11 1 1 | 126 35 | 5906 | -0.007872 |
|
||
| 1 3 5 2 | 12 11 1 1 | 128 35 | 5908 | -0.009535 |
|
||
| 1 3 5 2 | 25 11 1 1 | 141 35 | 5921 | 0.014030 |
|
||
| 1 3 5 2 | 27 11 1 1 | 143 35 | 5923 | -0.009535 |
|
||
| 1 3 5 2 | 1 11 2 1 | 144 35 | 5924 | -0.007710 |
|
||
| 1 3 5 2 | 20 11 2 1 | 163 35 | 5943 | -0.010429 |
|
||
| 1 3 5 2 | 21 11 2 1 | 164 35 | 5944 | 0.007467 |
|
||
| 5 2 1 3 | 11 3 2 1 | 39 42 | 7009 | -0.008607 |
|
||
| 5 2 1 3 | 12 3 2 1 | 40 42 | 7010 | -0.008333 |
|
||
| 5 2 1 3 | 19 3 2 1 | 47 42 | 7017 | -0.012109 |
|
||
| 5 2 1 3 | 28 3 2 1 | 56 42 | 7026 | -0.014030 |
|
||
| 5 2 1 3 | 2 3 3 1 | 58 42 | 7028 | 0.009535 |
|
||
| 5 2 1 3 | 3 3 3 1 | 59 42 | 7029 | 0.007710 |
|
||
| 5 2 1 3 | 15 3 3 1 | 71 42 | 7041 | 0.007872 |
|
||
| 5 2 1 3 | 17 3 3 1 | 73 42 | 7043 | 0.009535 |
|
||
| 6 2 2 3 | 9 3 1 1 | 93 42 | 7063 | 0.010429 |
|
||
| 6 2 2 3 | 10 3 1 1 | 94 42 | 7064 | -0.007467 |
|
||
| 1 2 5 3 | 10 3 1 1 | 126 42 | 7096 | -0.009690 |
|
||
| 1 2 5 3 | 11 3 1 1 | 127 42 | 7097 | -0.006946 |
|
||
| 1 2 5 3 | 13 3 1 1 | 129 42 | 7099 | 0.006953 |
|
||
| 1 2 5 3 | 24 3 1 1 | 140 42 | 7110 | 0.007044 |
|
||
| 1 2 5 3 | 26 3 1 1 | 142 42 | 7112 | 0.007268 |
|
||
| 6 3 1 1 | 3 2 1 2 | 3 17 | 13727 | 0.007067 |
|
||
| 6 3 1 1 | 14 2 1 2 | 14 17 | 13738 | 0.015917 |
|
||
| 6 3 1 1 | 15 2 1 2 | 15 17 | 13739 | 0.012846 |
|
||
| 6 3 1 1 | 8 2 2 2 | 24 17 | 13748 | 0.015915 |
|
||
| 6 3 1 1 | 12 2 2 2 | 28 17 | 13752 | 0.012850 |
|
||
| 6 3 1 1 | 12 3 1 2 | 12 18 | 13850 | 0.007946 |
|
||
| 6 3 1 1 | 6 3 2 2 | 22 18 | 13860 | 0.007945 |
|
||
| 6 3 1 1 | 2 3 3 3 | 34 33 | 15582 | 0.010363 |
|
||
| 6 3 1 1 | 15 4 2 3 | 31 34 | 15693 | -0.010814 |
|
||
| 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | 0.009510 |
|
||
| 5 3 2 1 | 18 2 1 2 | 66 17 | 13790 | 0.013076 |
|
||
| 8 3 3 1 | 6 2 1 3 | 82 32 | 15516 | -0.007348 |
|
||
| 2 3 5 1 | 3 1 2 2 | 102 16 | 13712 | -0.007314 |
|
||
| 2 3 5 1 | 12 2 1 3 | 96 32 | 15530 | 0.017507 |
|
||
| 2 3 5 1 | 7 2 2 3 | 106 32 | 15540 | 0.017507 |
|
||
| 2 3 5 1 | 10 3 1 3 | 94 33 | 15642 | 0.009093 |
|
||
| 2 3 5 1 | 5 3 2 3 | 104 33 | 15652 | 0.009093 |
|
||
| 2 4 5 2 | 10 6 2 1 | 109 51 | 17709 | 0.017062 |
|
||
| 2 4 5 2 | 11 6 2 1 | 110 51 | 17710 | 0.009803 |
|
||
| 5 1 2 3 | 11 23 1 1 | 59 76 | 20509 | 0.017060 |
|
||
| 5 1 2 3 | 12 23 1 1 | 60 76 | 20510 | 0.009801 |
|
||
| 5 1 2 3 | 9 24 1 1 | 57 77 | 20621 | -0.010626 |
|
||
| 5 1 2 3 | 10 24 1 1 | 58 77 | 20622 | -0.007061 |
|
||
| 2 1 5 3 | 2 2 2 1 | 101 55 | 18157 | 0.010622 |
|
||
| 2 1 5 3 | 3 2 2 1 | 102 55 | 18158 | 0.007058 |
|
||
| 6 7 1 5 | 11 4 1 2 | 11 100 | 23197 | 0.008703 |
|
||
| 6 7 1 5 | 5 7 1 2 | 5 103 | 23533 | -0.007007 |
|
||
| 7 2 1 1 | 3 2 1 2 | 3 17 | 26495 | -0.007067 |
|
||
| 7 2 1 1 | 16 2 1 2 | 16 17 | 26508 | 0.015915 |
|
||
| 7 2 1 1 | 4 2 2 2 | 20 17 | 26512 | 0.012850 |
|
||
| 7 2 1 1 | 9 2 3 2 | 41 17 | 26533 | -0.015917 |
|
||
| 7 2 1 1 | 10 2 3 2 | 42 17 | 26534 | -0.012846 |
|
||
| 7 2 1 1 | 14 3 1 2 | 14 18 | 26620 | 0.007945 |
|
||
| 7 2 1 1 | 7 3 3 2 | 39 18 | 26645 | -0.007946 |
|
||
| 7 2 1 1 | 9 3 1 3 | 9 33 | 28325 | -0.017507 |
|
||
| 7 2 1 1 | 2 3 3 3 | 34 33 | 28350 | -0.010363 |
|
||
| 7 2 1 1 | 7 4 1 3 | 7 34 | 28437 | -0.009093 |
|
||
| 7 2 1 1 | 15 4 2 3 | 31 34 | 28461 | 0.010814 |
|
||
| 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | -0.009510 |
|
||
| 5 2 3 1 | 10 2 1 2 | 66 17 | 26558 | -0.013076 |
|
||
| 5 2 3 1 | 26 2 1 3 | 82 32 | 28284 | 0.007348 |
|
||
| 3 2 5 1 | 3 1 2 2 | 102 16 | 26480 | 0.007314 |
|
||
| 3 2 5 1 | 14 2 1 3 | 98 32 | 28300 | 0.017507 |
|
||
| 3 2 5 1 | 12 3 1 3 | 96 33 | 28412 | 0.009093 |
|
||
| 7 1 1 2 | 1 4 1 1 | 1 49 | 30141 | -0.017060 |
|
||
| 7 1 1 2 | 2 4 1 1 | 2 49 | 30142 | -0.009801 |
|
||
| 3 1 5 2 | 14 4 2 1 | 113 49 | 30253 | 0.010626 |
|
||
| 3 1 5 2 | 15 4 2 1 | 114 49 | 30254 | 0.007061 |
|
||
| 3 1 5 2 | 9 14 1 1 | 93 59 | 31373 | 0.017062 |
|
||
| 3 1 5 2 | 10 14 1 1 | 94 59 | 31374 | 0.009803 |
|
||
| 3 1 5 2 | 1 18 1 1 | 85 63 | 31821 | 0.010622 |
|
||
| 3 1 5 2 | 2 18 1 1 | 86 63 | 31822 | 0.007058 |
|
||
| 7 6 1 5 | 11 4 1 2 | 11 100 | 35965 | -0.008703 |
|
||
| 7 6 1 5 | 5 7 1 2 | 5 103 | 36301 | 0.007007 |
|
||
| 8 1 1 1 | 6 3 1 3 | 6 57 | 41474 | 0.008606 |
|
||
| 8 1 1 1 | 2 3 2 3 | 10 57 | 41478 | 0.008335 |
|
||
| 8 1 1 1 | 1 4 1 3 | 1 58 | 41541 | 0.017484 |
|
||
| 8 1 1 1 | 2 4 1 3 | 2 58 | 41542 | -0.010149 |
|
||
| 8 1 1 1 | 3 4 1 3 | 3 58 | 41543 | 0.009154 |
|
||
| 8 1 1 1 | 4 4 1 3 | 4 58 | 41544 | 0.009535 |
|
||
| 8 1 1 1 | 5 4 1 3 | 5 58 | 41545 | 0.007181 |
|
||
| 8 1 1 1 | 8 6 3 3 | 24 60 | 41708 | -0.007941 |
|
||
| 7 1 2 1 | 7 3 1 3 | 31 57 | 41499 | 0.012970 |
|
||
| 7 1 2 1 | 8 3 1 3 | 32 57 | 41500 | 0.016591 |
|
||
| 7 1 2 1 | 9 3 1 3 | 33 57 | 41501 | 0.012110 |
|
||
| 7 1 2 1 | 10 3 1 3 | 34 57 | 41502 | 0.011219 |
|
||
| 7 1 2 1 | 11 3 1 3 | 35 57 | 41503 | 0.011645 |
|
||
| 6 1 3 1 | 4 4 1 3 | 44 58 | 41584 | -0.015454 |
|
||
| 6 1 3 1 | 6 4 1 3 | 46 58 | 41586 | -0.014365 |
|
||
| 6 1 3 1 | 7 4 1 3 | 47 58 | 41587 | 0.010431 |
|
||
| 6 1 3 1 | 9 4 1 3 | 49 58 | 41589 | -0.009324 |
|
||
| 6 1 3 1 | 11 4 1 3 | 51 58 | 41591 | 0.007464 |
|
||
| 6 1 3 1 | 14 5 1 3 | 54 59 | 41666 | -0.012174 |
|
||
| 4 1 5 1 | 2 3 1 3 | 58 57 | 41526 | 0.024671 |
|
||
| 4 1 5 1 | 3 3 1 3 | 59 57 | 41527 | -0.016307 |
|
||
| 4 1 5 1 | 4 3 1 3 | 60 57 | 41528 | 0.009058 |
|
||
| 4 1 5 1 | 5 3 1 3 | 61 57 | 41529 | -0.009535 |
|
||
| 4 1 5 1 | 6 3 1 3 | 62 57 | 41530 | 0.010435 |
|
||
| 4 1 5 1 | 3 6 2 3 | 67 60 | 41751 | 0.007940 |
|
||
| 8 2 1 2 | 6 13 2 1 | 14 94 | 44146 | 0.008606 |
|
||
| 8 2 1 2 | 2 13 3 1 | 18 94 | 44150 | 0.008335 |
|
||
| 8 2 1 2 | 1 14 2 1 | 9 95 | 44213 | -0.024671 |
|
||
| 8 2 1 2 | 2 14 2 1 | 10 95 | 44214 | 0.016307 |
|
||
| 8 2 1 2 | 3 14 2 1 | 11 95 | 44215 | -0.009058 |
|
||
| 8 2 1 2 | 4 14 2 1 | 12 95 | 44216 | 0.009535 |
|
||
| 8 2 1 2 | 5 14 2 1 | 13 95 | 44217 | -0.010435 |
|
||
| 7 2 2 2 | 15 13 1 1 | 39 94 | 44171 | -0.012970 |
|
||
| 7 2 2 2 | 16 13 1 1 | 40 94 | 44172 | -0.016591 |
|
||
| 6 2 3 2 | 1 13 1 1 | 41 94 | 44173 | 0.012110 |
|
||
| 6 2 3 2 | 2 13 1 1 | 42 94 | 44174 | -0.011219 |
|
||
| 6 2 3 2 | 3 13 1 1 | 43 94 | 44175 | -0.011645 |
|
||
| 6 2 3 2 | 12 14 1 1 | 52 95 | 44256 | 0.015454 |
|
||
| 6 2 3 2 | 14 14 1 1 | 54 95 | 44258 | 0.014365 |
|
||
| 6 2 3 2 | 15 14 1 1 | 55 95 | 44259 | 0.010431 |
|
||
| 4 2 5 2 | 2 13 2 1 | 66 94 | 44198 | -0.017484 |
|
||
| 4 2 5 2 | 3 13 2 1 | 67 94 | 44199 | 0.010149 |
|
||
| 4 2 5 2 | 4 13 2 1 | 68 94 | 44200 | -0.009154 |
|
||
| 4 2 5 2 | 5 13 2 1 | 69 94 | 44201 | -0.009535 |
|
||
| 4 2 5 2 | 6 13 2 1 | 70 94 | 44202 | -0.007181 |
|
||
| 4 2 5 2 | 1 14 1 1 | 57 95 | 44261 | 0.009324 |
|
||
| 4 2 5 2 | 3 14 1 1 | 59 95 | 44263 | 0.007464 |
|
||
| 4 2 5 2 | 6 15 1 1 | 62 96 | 44338 | 0.012174 |
|
||
| 8 3 1 3 | 1 1 3 1 | 17 97 | 44365 | 0.007941 |
|
||
| 8 3 1 3 | 3 2 1 1 | 3 98 | 44423 | -0.007940 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9921
|
||
|
||
Printed all single excitations greater than 0.197159
|
||
|
||
Printed all double excitations greater than 0.006718
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.7493 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8864 %
|
||
|
||
Double Excitation Contribution : 4.1136 %
|
||
|
||
||T1||/||T2|| : 4.8280
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 41 | | 0.652685 |
|
||
| 6 3 | 2 1 | 42 | | 0.227196 |
|
||
| 7 2 | 1 1 | 25 | | 0.652685 |
|
||
| 7 2 | 2 1 | 26 | | 0.227196 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 1 3 3 3 | 33 33 | 15581 | 0.063249 |
|
||
| 7 2 1 1 | 1 3 3 3 | 33 33 | 28349 | 0.063249 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9814
|
||
|
||
Printed all single excitations greater than 0.195843
|
||
|
||
Printed all double excitations greater than 0.040564
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.607527
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.607537 16.531929
|
||
|
||
Converged root to diff. -0.000010 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 1 -108.555118429974542
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.5319 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.1793 %
|
||
|
||
Double Excitation Contribution : 2.8207 %
|
||
|
||
||T1||/||T2|| : 5.8696
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 41 | | 0.650487 |
|
||
| 6 3 | 2 1 | 42 | | 0.245741 |
|
||
| 7 2 | 1 1 | 25 | | -0.650487 |
|
||
| 7 2 | 2 1 | 26 | | -0.245741 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 25 12 1 1 | 25 36 | 5975 | -0.007044 |
|
||
| 5 3 1 2 | 27 12 1 1 | 27 36 | 5977 | -0.007268 |
|
||
| 5 3 1 2 | 13 12 2 1 | 41 36 | 5991 | 0.009690 |
|
||
| 5 3 1 2 | 14 12 2 1 | 42 36 | 5992 | 0.006946 |
|
||
| 5 3 1 2 | 16 12 2 1 | 44 36 | 5994 | -0.006953 |
|
||
| 7 3 3 2 | 9 11 1 1 | 109 35 | 5889 | 0.008607 |
|
||
| 7 3 3 2 | 10 11 1 1 | 110 35 | 5890 | 0.008333 |
|
||
| 1 3 5 2 | 1 11 1 1 | 117 35 | 5897 | 0.012109 |
|
||
| 1 3 5 2 | 10 11 1 1 | 126 35 | 5906 | -0.007872 |
|
||
| 1 3 5 2 | 12 11 1 1 | 128 35 | 5908 | -0.009535 |
|
||
| 1 3 5 2 | 25 11 1 1 | 141 35 | 5921 | 0.014030 |
|
||
| 1 3 5 2 | 27 11 1 1 | 143 35 | 5923 | -0.009535 |
|
||
| 1 3 5 2 | 1 11 2 1 | 144 35 | 5924 | -0.007710 |
|
||
| 1 3 5 2 | 20 11 2 1 | 163 35 | 5943 | -0.010429 |
|
||
| 1 3 5 2 | 21 11 2 1 | 164 35 | 5944 | 0.007467 |
|
||
| 5 2 1 3 | 11 3 2 1 | 39 42 | 7009 | -0.008607 |
|
||
| 5 2 1 3 | 12 3 2 1 | 40 42 | 7010 | -0.008333 |
|
||
| 5 2 1 3 | 19 3 2 1 | 47 42 | 7017 | -0.012109 |
|
||
| 5 2 1 3 | 28 3 2 1 | 56 42 | 7026 | -0.014030 |
|
||
| 5 2 1 3 | 2 3 3 1 | 58 42 | 7028 | 0.009535 |
|
||
| 5 2 1 3 | 3 3 3 1 | 59 42 | 7029 | 0.007710 |
|
||
| 5 2 1 3 | 15 3 3 1 | 71 42 | 7041 | 0.007872 |
|
||
| 5 2 1 3 | 17 3 3 1 | 73 42 | 7043 | 0.009535 |
|
||
| 6 2 2 3 | 9 3 1 1 | 93 42 | 7063 | 0.010429 |
|
||
| 6 2 2 3 | 10 3 1 1 | 94 42 | 7064 | -0.007467 |
|
||
| 1 2 5 3 | 10 3 1 1 | 126 42 | 7096 | -0.009690 |
|
||
| 1 2 5 3 | 11 3 1 1 | 127 42 | 7097 | -0.006946 |
|
||
| 1 2 5 3 | 13 3 1 1 | 129 42 | 7099 | 0.006953 |
|
||
| 1 2 5 3 | 24 3 1 1 | 140 42 | 7110 | 0.007044 |
|
||
| 1 2 5 3 | 26 3 1 1 | 142 42 | 7112 | 0.007268 |
|
||
| 6 3 1 1 | 3 2 1 2 | 3 17 | 13727 | 0.007067 |
|
||
| 6 3 1 1 | 14 2 1 2 | 14 17 | 13738 | 0.015917 |
|
||
| 6 3 1 1 | 15 2 1 2 | 15 17 | 13739 | 0.012846 |
|
||
| 6 3 1 1 | 8 2 2 2 | 24 17 | 13748 | 0.015915 |
|
||
| 6 3 1 1 | 12 2 2 2 | 28 17 | 13752 | 0.012850 |
|
||
| 6 3 1 1 | 12 3 1 2 | 12 18 | 13850 | 0.007946 |
|
||
| 6 3 1 1 | 6 3 2 2 | 22 18 | 13860 | 0.007945 |
|
||
| 6 3 1 1 | 2 3 3 3 | 34 33 | 15582 | 0.010363 |
|
||
| 6 3 1 1 | 15 4 2 3 | 31 34 | 15693 | -0.010814 |
|
||
| 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | 0.009510 |
|
||
| 5 3 2 1 | 18 2 1 2 | 66 17 | 13790 | 0.013076 |
|
||
| 8 3 3 1 | 6 2 1 3 | 82 32 | 15516 | -0.007348 |
|
||
| 2 3 5 1 | 3 1 2 2 | 102 16 | 13712 | -0.007314 |
|
||
| 2 3 5 1 | 12 2 1 3 | 96 32 | 15530 | 0.017507 |
|
||
| 2 3 5 1 | 7 2 2 3 | 106 32 | 15540 | 0.017507 |
|
||
| 2 3 5 1 | 10 3 1 3 | 94 33 | 15642 | 0.009093 |
|
||
| 2 3 5 1 | 5 3 2 3 | 104 33 | 15652 | 0.009093 |
|
||
| 2 4 5 2 | 10 6 2 1 | 109 51 | 17709 | 0.017062 |
|
||
| 2 4 5 2 | 11 6 2 1 | 110 51 | 17710 | 0.009803 |
|
||
| 5 1 2 3 | 11 23 1 1 | 59 76 | 20509 | 0.017060 |
|
||
| 5 1 2 3 | 12 23 1 1 | 60 76 | 20510 | 0.009801 |
|
||
| 5 1 2 3 | 9 24 1 1 | 57 77 | 20621 | -0.010626 |
|
||
| 5 1 2 3 | 10 24 1 1 | 58 77 | 20622 | -0.007061 |
|
||
| 2 1 5 3 | 2 2 2 1 | 101 55 | 18157 | 0.010622 |
|
||
| 2 1 5 3 | 3 2 2 1 | 102 55 | 18158 | 0.007058 |
|
||
| 6 7 1 5 | 11 4 1 2 | 11 100 | 23197 | 0.008703 |
|
||
| 6 7 1 5 | 5 7 1 2 | 5 103 | 23533 | -0.007007 |
|
||
| 7 2 1 1 | 3 2 1 2 | 3 17 | 26495 | -0.007067 |
|
||
| 7 2 1 1 | 16 2 1 2 | 16 17 | 26508 | 0.015915 |
|
||
| 7 2 1 1 | 4 2 2 2 | 20 17 | 26512 | 0.012850 |
|
||
| 7 2 1 1 | 9 2 3 2 | 41 17 | 26533 | -0.015917 |
|
||
| 7 2 1 1 | 10 2 3 2 | 42 17 | 26534 | -0.012846 |
|
||
| 7 2 1 1 | 14 3 1 2 | 14 18 | 26620 | 0.007945 |
|
||
| 7 2 1 1 | 7 3 3 2 | 39 18 | 26645 | -0.007946 |
|
||
| 7 2 1 1 | 9 3 1 3 | 9 33 | 28325 | -0.017507 |
|
||
| 7 2 1 1 | 2 3 3 3 | 34 33 | 28350 | -0.010363 |
|
||
| 7 2 1 1 | 7 4 1 3 | 7 34 | 28437 | -0.009093 |
|
||
| 7 2 1 1 | 15 4 2 3 | 31 34 | 28461 | 0.010814 |
|
||
| 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | -0.009510 |
|
||
| 5 2 3 1 | 10 2 1 2 | 66 17 | 26558 | -0.013076 |
|
||
| 5 2 3 1 | 26 2 1 3 | 82 32 | 28284 | 0.007348 |
|
||
| 3 2 5 1 | 3 1 2 2 | 102 16 | 26480 | 0.007314 |
|
||
| 3 2 5 1 | 14 2 1 3 | 98 32 | 28300 | 0.017507 |
|
||
| 3 2 5 1 | 12 3 1 3 | 96 33 | 28412 | 0.009093 |
|
||
| 7 1 1 2 | 1 4 1 1 | 1 49 | 30141 | -0.017060 |
|
||
| 7 1 1 2 | 2 4 1 1 | 2 49 | 30142 | -0.009801 |
|
||
| 3 1 5 2 | 14 4 2 1 | 113 49 | 30253 | 0.010626 |
|
||
| 3 1 5 2 | 15 4 2 1 | 114 49 | 30254 | 0.007061 |
|
||
| 3 1 5 2 | 9 14 1 1 | 93 59 | 31373 | 0.017062 |
|
||
| 3 1 5 2 | 10 14 1 1 | 94 59 | 31374 | 0.009803 |
|
||
| 3 1 5 2 | 1 18 1 1 | 85 63 | 31821 | 0.010622 |
|
||
| 3 1 5 2 | 2 18 1 1 | 86 63 | 31822 | 0.007058 |
|
||
| 7 6 1 5 | 11 4 1 2 | 11 100 | 35965 | -0.008703 |
|
||
| 7 6 1 5 | 5 7 1 2 | 5 103 | 36301 | 0.007007 |
|
||
| 8 1 1 1 | 6 3 1 3 | 6 57 | 41474 | 0.008606 |
|
||
| 8 1 1 1 | 2 3 2 3 | 10 57 | 41478 | 0.008335 |
|
||
| 8 1 1 1 | 1 4 1 3 | 1 58 | 41541 | 0.017484 |
|
||
| 8 1 1 1 | 2 4 1 3 | 2 58 | 41542 | -0.010149 |
|
||
| 8 1 1 1 | 3 4 1 3 | 3 58 | 41543 | 0.009154 |
|
||
| 8 1 1 1 | 4 4 1 3 | 4 58 | 41544 | 0.009535 |
|
||
| 8 1 1 1 | 5 4 1 3 | 5 58 | 41545 | 0.007181 |
|
||
| 8 1 1 1 | 8 6 3 3 | 24 60 | 41708 | -0.007941 |
|
||
| 7 1 2 1 | 7 3 1 3 | 31 57 | 41499 | 0.012970 |
|
||
| 7 1 2 1 | 8 3 1 3 | 32 57 | 41500 | 0.016591 |
|
||
| 7 1 2 1 | 9 3 1 3 | 33 57 | 41501 | 0.012110 |
|
||
| 7 1 2 1 | 10 3 1 3 | 34 57 | 41502 | 0.011219 |
|
||
| 7 1 2 1 | 11 3 1 3 | 35 57 | 41503 | 0.011645 |
|
||
| 6 1 3 1 | 4 4 1 3 | 44 58 | 41584 | -0.015454 |
|
||
| 6 1 3 1 | 6 4 1 3 | 46 58 | 41586 | -0.014365 |
|
||
| 6 1 3 1 | 7 4 1 3 | 47 58 | 41587 | 0.010431 |
|
||
| 6 1 3 1 | 9 4 1 3 | 49 58 | 41589 | -0.009324 |
|
||
| 6 1 3 1 | 11 4 1 3 | 51 58 | 41591 | 0.007464 |
|
||
| 6 1 3 1 | 14 5 1 3 | 54 59 | 41666 | -0.012174 |
|
||
| 4 1 5 1 | 2 3 1 3 | 58 57 | 41526 | 0.024671 |
|
||
| 4 1 5 1 | 3 3 1 3 | 59 57 | 41527 | -0.016307 |
|
||
| 4 1 5 1 | 4 3 1 3 | 60 57 | 41528 | 0.009058 |
|
||
| 4 1 5 1 | 5 3 1 3 | 61 57 | 41529 | -0.009535 |
|
||
| 4 1 5 1 | 6 3 1 3 | 62 57 | 41530 | 0.010435 |
|
||
| 4 1 5 1 | 3 6 2 3 | 67 60 | 41751 | 0.007940 |
|
||
| 8 2 1 2 | 6 13 2 1 | 14 94 | 44146 | 0.008606 |
|
||
| 8 2 1 2 | 2 13 3 1 | 18 94 | 44150 | 0.008335 |
|
||
| 8 2 1 2 | 1 14 2 1 | 9 95 | 44213 | -0.024671 |
|
||
| 8 2 1 2 | 2 14 2 1 | 10 95 | 44214 | 0.016307 |
|
||
| 8 2 1 2 | 3 14 2 1 | 11 95 | 44215 | -0.009058 |
|
||
| 8 2 1 2 | 4 14 2 1 | 12 95 | 44216 | 0.009535 |
|
||
| 8 2 1 2 | 5 14 2 1 | 13 95 | 44217 | -0.010435 |
|
||
| 7 2 2 2 | 15 13 1 1 | 39 94 | 44171 | -0.012970 |
|
||
| 7 2 2 2 | 16 13 1 1 | 40 94 | 44172 | -0.016591 |
|
||
| 6 2 3 2 | 1 13 1 1 | 41 94 | 44173 | 0.012110 |
|
||
| 6 2 3 2 | 2 13 1 1 | 42 94 | 44174 | -0.011219 |
|
||
| 6 2 3 2 | 3 13 1 1 | 43 94 | 44175 | -0.011645 |
|
||
| 6 2 3 2 | 12 14 1 1 | 52 95 | 44256 | 0.015454 |
|
||
| 6 2 3 2 | 14 14 1 1 | 54 95 | 44258 | 0.014365 |
|
||
| 6 2 3 2 | 15 14 1 1 | 55 95 | 44259 | 0.010431 |
|
||
| 4 2 5 2 | 2 13 2 1 | 66 94 | 44198 | -0.017484 |
|
||
| 4 2 5 2 | 3 13 2 1 | 67 94 | 44199 | 0.010149 |
|
||
| 4 2 5 2 | 4 13 2 1 | 68 94 | 44200 | -0.009154 |
|
||
| 4 2 5 2 | 5 13 2 1 | 69 94 | 44201 | -0.009535 |
|
||
| 4 2 5 2 | 6 13 2 1 | 70 94 | 44202 | -0.007181 |
|
||
| 4 2 5 2 | 1 14 1 1 | 57 95 | 44261 | 0.009324 |
|
||
| 4 2 5 2 | 3 14 1 1 | 59 95 | 44263 | 0.007464 |
|
||
| 4 2 5 2 | 6 15 1 1 | 62 96 | 44338 | 0.012174 |
|
||
| 8 3 1 3 | 1 1 3 1 | 17 97 | 44365 | 0.007941 |
|
||
| 8 3 1 3 | 3 2 1 1 | 3 98 | 44423 | -0.007940 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9921
|
||
|
||
Printed all single excitations greater than 0.197159
|
||
|
||
Printed all double excitations greater than 0.006718
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 98992
|
||
Converging for 3 roots.
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.972038
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5740883193 15.6217378269
|
||
2 0.6014143477 16.3653168837
|
||
3 0.9582032813 26.0740376398
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -108.588567348240190
|
||
@@ 8 2 -108.561241319871797
|
||
@@ 8 3 -108.204452386197261
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.6217 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2423 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1520 % / 0.6057 %
|
||
|
||
||T1||/||T2|| : 11.4447
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 41 | | 0.644895 |
|
||
| 6 3 | 2 1 | 42 | | 0.273263 |
|
||
| 7 2 | 1 1 | 25 | | 0.644895 |
|
||
| 7 2 | 2 1 | 26 | | 0.273263 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 13 12 2 1 | 41 36 | (-) 5991 | 0.004035 |
|
||
| 5 3 1 2 | 14 12 2 1 | 42 36 | (-) 5992 | 0.004032 |
|
||
| 1 3 5 2 | 10 11 1 1 | 126 35 | (-) 5906 | 0.003860 |
|
||
| 1 3 5 2 | 25 11 1 1 | 141 35 | (-) 5921 | 0.004962 |
|
||
| 1 3 5 2 | 26 11 1 1 | 142 35 | (-) 5922 | 0.003843 |
|
||
| 5 2 1 3 | 27 3 2 1 | 55 42 | (+) 7025 | 0.007710 |
|
||
| 5 2 1 3 | 28 3 2 1 | 56 42 | (-) 7026 | 0.004962 |
|
||
| 5 2 1 3 | 1 3 3 1 | 57 42 | (+) 7027 | 0.006788 |
|
||
| 5 2 1 3 | 1 3 3 1 | 57 42 | (-) 7027 | 0.003843 |
|
||
| 5 2 1 3 | 15 3 3 1 | 71 42 | (-) 7041 | 0.003860 |
|
||
| 1 2 5 3 | 10 3 1 1 | 126 42 | (+) 7096 | 0.003660 |
|
||
| 1 2 5 3 | 10 3 1 1 | 126 42 | (-) 7096 | 0.004035 |
|
||
| 1 2 5 3 | 11 3 1 1 | 127 42 | (-) 7097 | 0.004032 |
|
||
| 6 3 1 1 | 3 2 1 2 | 3 17 | (-) 13727 | -0.003545 |
|
||
| 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | -0.008031 |
|
||
| 6 3 1 1 | 15 2 1 2 | 15 17 | (-) 13739 | -0.006479 |
|
||
| 6 3 1 1 | 8 2 2 2 | 24 17 | (-) 13748 | -0.004685 |
|
||
| 6 3 1 1 | 12 2 2 2 | 28 17 | (-) 13752 | -0.004882 |
|
||
| 6 3 1 1 | 12 3 1 2 | 12 18 | (-) 13850 | -0.004301 |
|
||
| 6 3 1 1 | 2 3 3 3 | 34 33 | (-) 15582 | -0.005069 |
|
||
| 6 3 1 1 | 15 4 2 3 | 31 34 | (-) 15693 | 0.004285 |
|
||
| 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | -0.004924 |
|
||
| 5 3 2 1 | 18 2 1 2 | 66 17 | (-) 13790 | -0.006418 |
|
||
| 8 3 3 1 | 6 2 1 3 | 82 32 | (-) 15516 | 0.003630 |
|
||
| 2 3 5 1 | 3 1 2 2 | 102 16 | (-) 13712 | 0.003583 |
|
||
| 2 3 5 1 | 12 2 1 3 | 96 32 | (-) 15530 | -0.008516 |
|
||
| 2 3 5 1 | 5 2 2 3 | 104 32 | (-) 15538 | 0.003640 |
|
||
| 2 3 5 1 | 10 3 1 3 | 94 33 | (-) 15642 | -0.004571 |
|
||
| 2 3 5 1 | 3 3 2 3 | 102 33 | (-) 15650 | 0.003843 |
|
||
| 6 4 1 2 | 1 4 1 1 | 1 49 | (+) 17373 | -0.004964 |
|
||
| 6 4 1 2 | 1 4 1 1 | 1 49 | (-) 17373 | 0.006053 |
|
||
| 6 4 1 2 | 2 4 1 1 | 2 49 | (-) 17374 | 0.005113 |
|
||
| 2 4 5 2 | 12 5 2 1 | 111 50 | (+) 17597 | -0.005669 |
|
||
| 2 4 5 2 | 12 5 2 1 | 111 50 | (-) 17597 | 0.006799 |
|
||
| 2 4 5 2 | 13 5 2 1 | 112 50 | (-) 17598 | 0.004828 |
|
||
| 2 4 5 2 | 8 7 2 1 | 107 52 | (-) 17821 | 0.003595 |
|
||
| 2 4 5 2 | 6 8 2 1 | 105 53 | (-) 17933 | 0.004620 |
|
||
| 5 1 2 3 | 11 23 1 1 | 59 76 | (-) 20509 | -0.008182 |
|
||
| 5 1 2 3 | 12 23 1 1 | 60 76 | (-) 20510 | -0.004728 |
|
||
| 5 1 2 3 | 9 24 1 1 | 57 77 | (-) 20621 | 0.005226 |
|
||
| 5 1 2 3 | 10 24 1 1 | 58 77 | (-) 20622 | 0.003579 |
|
||
| 6 7 1 5 | 11 4 1 2 | 11 100 | (-) 23197 | -0.004012 |
|
||
| 7 2 1 1 | 3 2 1 2 | 3 17 | (-) 26495 | -0.003545 |
|
||
| 7 2 1 1 | 16 2 1 2 | 16 17 | (-) 26508 | 0.004685 |
|
||
| 7 2 1 1 | 4 2 2 2 | 20 17 | (-) 26512 | 0.004882 |
|
||
| 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | -0.008031 |
|
||
| 7 2 1 1 | 10 2 3 2 | 42 17 | (-) 26534 | -0.006479 |
|
||
| 7 2 1 1 | 7 3 3 2 | 39 18 | (-) 26645 | -0.004301 |
|
||
| 7 2 1 1 | 9 3 1 3 | 9 33 | (-) 28325 | -0.008516 |
|
||
| 7 2 1 1 | 2 3 3 3 | 34 33 | (-) 28350 | -0.005069 |
|
||
| 7 2 1 1 | 7 4 1 3 | 7 34 | (-) 28437 | -0.004571 |
|
||
| 7 2 1 1 | 15 4 2 3 | 31 34 | (-) 28461 | 0.004285 |
|
||
| 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.004924 |
|
||
| 5 2 3 1 | 10 2 1 2 | 66 17 | (-) 26558 | -0.006418 |
|
||
| 5 2 3 1 | 26 2 1 3 | 82 32 | (-) 28284 | 0.003630 |
|
||
| 3 2 5 1 | 3 1 2 2 | 102 16 | (-) 26480 | 0.003583 |
|
||
| 3 2 5 1 | 12 2 1 3 | 96 32 | (-) 28298 | 0.003640 |
|
||
| 3 2 5 1 | 10 3 1 3 | 94 33 | (-) 28410 | 0.003843 |
|
||
| 7 1 1 2 | 1 4 1 1 | 1 49 | (-) 30141 | -0.008182 |
|
||
| 7 1 1 2 | 2 4 1 1 | 2 49 | (-) 30142 | -0.004728 |
|
||
| 3 1 5 2 | 14 4 2 1 | 113 49 | (-) 30253 | 0.005226 |
|
||
| 3 1 5 2 | 15 4 2 1 | 114 49 | (-) 30254 | 0.003579 |
|
||
| 3 1 5 2 | 15 11 1 1 | 99 56 | (+) 31037 | -0.004964 |
|
||
| 3 1 5 2 | 15 11 1 1 | 99 56 | (-) 31037 | 0.006053 |
|
||
| 3 1 5 2 | 1 11 2 1 | 100 56 | (-) 31038 | 0.005113 |
|
||
| 3 1 5 2 | 11 13 1 1 | 95 58 | (+) 31261 | -0.005669 |
|
||
| 3 1 5 2 | 11 13 1 1 | 95 58 | (-) 31261 | 0.006799 |
|
||
| 3 1 5 2 | 12 13 1 1 | 96 58 | (-) 31262 | 0.004828 |
|
||
| 3 1 5 2 | 7 15 1 1 | 91 60 | (-) 31485 | 0.003595 |
|
||
| 3 1 5 2 | 5 16 1 1 | 89 61 | (-) 31597 | 0.004620 |
|
||
| 7 6 1 5 | 11 4 1 2 | 11 100 | (-) 35965 | -0.004012 |
|
||
| 8 1 1 1 | 6 3 1 3 | 6 57 | (+) 41474 | 0.003716 |
|
||
| 8 1 1 1 | 6 3 1 3 | 6 57 | (-) 41474 | 0.004449 |
|
||
| 8 1 1 1 | 7 3 1 3 | 7 57 | (+) 41475 | 0.004173 |
|
||
| 8 1 1 1 | 2 3 2 3 | 10 57 | (-) 41478 | 0.004167 |
|
||
| 8 1 1 1 | 1 4 1 3 | 1 58 | (-) 41541 | 0.008434 |
|
||
| 8 1 1 1 | 2 4 1 3 | 2 58 | (-) 41542 | -0.004907 |
|
||
| 8 1 1 1 | 3 4 1 3 | 3 58 | (-) 41543 | 0.004391 |
|
||
| 8 1 1 1 | 4 4 1 3 | 4 58 | (-) 41544 | 0.004858 |
|
||
| 8 1 1 1 | 8 6 3 3 | 24 60 | (-) 41708 | -0.003703 |
|
||
| 7 1 2 1 | 7 3 1 3 | 31 57 | (+) 41499 | -0.005823 |
|
||
| 7 1 2 1 | 7 3 1 3 | 31 57 | (-) 41499 | 0.005737 |
|
||
| 7 1 2 1 | 8 3 1 3 | 32 57 | (+) 41500 | -0.004930 |
|
||
| 7 1 2 1 | 8 3 1 3 | 32 57 | (-) 41500 | 0.007905 |
|
||
| 7 1 2 1 | 9 3 1 3 | 33 57 | (-) 41501 | 0.006079 |
|
||
| 7 1 2 1 | 10 3 1 3 | 34 57 | (-) 41502 | 0.005453 |
|
||
| 7 1 2 1 | 11 3 1 3 | 35 57 | (+) 41503 | -0.004726 |
|
||
| 7 1 2 1 | 11 3 1 3 | 35 57 | (-) 41503 | 0.005396 |
|
||
| 6 1 3 1 | 4 4 1 3 | 44 58 | (-) 41584 | -0.007096 |
|
||
| 6 1 3 1 | 6 4 1 3 | 46 58 | (-) 41586 | -0.006786 |
|
||
| 6 1 3 1 | 7 4 1 3 | 47 58 | (-) 41587 | 0.005333 |
|
||
| 6 1 3 1 | 9 4 1 3 | 49 58 | (-) 41589 | -0.004545 |
|
||
| 6 1 3 1 | 11 4 1 3 | 51 58 | (-) 41591 | 0.003725 |
|
||
| 6 1 3 1 | 14 5 1 3 | 54 59 | (+) 41666 | 0.003993 |
|
||
| 6 1 3 1 | 14 5 1 3 | 54 59 | (-) 41666 | -0.006128 |
|
||
| 4 1 5 1 | 2 3 1 3 | 58 57 | (-) 41526 | 0.012768 |
|
||
| 4 1 5 1 | 3 3 1 3 | 59 57 | (-) 41527 | -0.006598 |
|
||
| 4 1 5 1 | 4 3 1 3 | 60 57 | (-) 41528 | 0.005149 |
|
||
| 4 1 5 1 | 6 3 1 3 | 62 57 | (-) 41530 | 0.004284 |
|
||
| 4 1 5 1 | 3 6 2 3 | 67 60 | (-) 41751 | 0.003958 |
|
||
| 8 2 1 2 | 6 13 2 1 | 14 94 | (+) 44146 | -0.003716 |
|
||
| 8 2 1 2 | 6 13 2 1 | 14 94 | (-) 44146 | -0.004449 |
|
||
| 8 2 1 2 | 7 13 2 1 | 15 94 | (+) 44147 | 0.004173 |
|
||
| 8 2 1 2 | 2 13 3 1 | 18 94 | (-) 44150 | -0.004167 |
|
||
| 8 2 1 2 | 1 14 2 1 | 9 95 | (-) 44213 | 0.012768 |
|
||
| 8 2 1 2 | 2 14 2 1 | 10 95 | (-) 44214 | -0.006598 |
|
||
| 8 2 1 2 | 3 14 2 1 | 11 95 | (-) 44215 | 0.005149 |
|
||
| 8 2 1 2 | 5 14 2 1 | 13 95 | (-) 44217 | 0.004284 |
|
||
| 7 2 2 2 | 15 13 1 1 | 39 94 | (+) 44171 | -0.005823 |
|
||
| 7 2 2 2 | 15 13 1 1 | 39 94 | (-) 44171 | 0.005737 |
|
||
| 7 2 2 2 | 16 13 1 1 | 40 94 | (+) 44172 | -0.004930 |
|
||
| 7 2 2 2 | 16 13 1 1 | 40 94 | (-) 44172 | 0.007905 |
|
||
| 6 2 3 2 | 1 13 1 1 | 41 94 | (-) 44173 | -0.006079 |
|
||
| 6 2 3 2 | 2 13 1 1 | 42 94 | (-) 44174 | 0.005453 |
|
||
| 6 2 3 2 | 3 13 1 1 | 43 94 | (+) 44175 | -0.004726 |
|
||
| 6 2 3 2 | 3 13 1 1 | 43 94 | (-) 44175 | 0.005396 |
|
||
| 6 2 3 2 | 12 14 1 1 | 52 95 | (-) 44256 | -0.007096 |
|
||
| 6 2 3 2 | 14 14 1 1 | 54 95 | (-) 44258 | -0.006786 |
|
||
| 6 2 3 2 | 15 14 1 1 | 55 95 | (-) 44259 | -0.005333 |
|
||
| 4 2 5 2 | 2 13 2 1 | 66 94 | (+) 44198 | -0.007710 |
|
||
| 4 2 5 2 | 2 13 2 1 | 66 94 | (-) 44198 | 0.008434 |
|
||
| 4 2 5 2 | 3 13 2 1 | 67 94 | (-) 44199 | -0.004907 |
|
||
| 4 2 5 2 | 4 13 2 1 | 68 94 | (+) 44200 | -0.006788 |
|
||
| 4 2 5 2 | 4 13 2 1 | 68 94 | (-) 44200 | 0.004391 |
|
||
| 4 2 5 2 | 5 13 2 1 | 69 94 | (-) 44201 | 0.004858 |
|
||
| 4 2 5 2 | 1 14 1 1 | 57 95 | (-) 44261 | -0.004545 |
|
||
| 4 2 5 2 | 3 14 1 1 | 59 95 | (-) 44263 | -0.003725 |
|
||
| 4 2 5 2 | 6 15 1 1 | 62 96 | (+) 44338 | 0.003993 |
|
||
| 4 2 5 2 | 6 15 1 1 | 62 96 | (-) 44338 | -0.006128 |
|
||
| 8 3 1 3 | 1 1 3 1 | 17 97 | (-) 44365 | -0.003703 |
|
||
| 8 3 1 3 | 2 1 3 1 | 18 97 | (+) 44366 | -0.003660 |
|
||
| 8 3 1 3 | 3 2 1 1 | 3 98 | (-) 44423 | 0.003958 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9925
|
||
|
||
|
||
Printed all single excitations greater than 0.199241
|
||
|
||
|
||
Printed all double excitations greater than 0.003482
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.3653 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7212 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1890 % / 1.0898 %
|
||
|
||
||T1||/||T2|| : 8.7864
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 41 | | -0.654490 |
|
||
| 6 3 | 2 1 | 42 | | -0.250482 |
|
||
| 7 2 | 1 1 | 25 | | 0.654490 |
|
||
| 7 2 | 2 1 | 26 | | 0.250482 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 1 3 3 3 | 33 33 | (-) 15581 | 0.033430 |
|
||
| 7 2 1 1 | 1 3 3 3 | 33 33 | (-) 28349 | -0.033430 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9922
|
||
|
||
|
||
Printed all single excitations greater than 0.198717
|
||
|
||
|
||
Printed all double excitations greater than 0.022617
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.0740 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 52.7280 %
|
||
|
||
Double Excitation Contribution (+/-): 0.7666 % / 46.5053 %
|
||
|
||
||T1||/||T2|| : 1.0561
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 5 | 1 2 | 65 | | 0.505865 |
|
||
| 6 3 | 1 1 | 41 | | -0.155332 |
|
||
| 6 3 | 2 1 | 42 | | 0.324154 |
|
||
| 7 2 | 1 1 | 25 | | -0.155346 |
|
||
| 7 2 | 2 1 | 26 | | 0.324189 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 1 3 3 3 | 33 33 | (-) 15581 | -0.412036 |
|
||
| 6 3 1 1 | 2 3 3 3 | 34 33 | (-) 15582 | -0.145962 |
|
||
| 6 3 1 1 | 15 4 2 3 | 31 34 | (-) 15693 | -0.175439 |
|
||
| 7 2 1 1 | 1 3 3 3 | 33 33 | (-) 28349 | -0.412037 |
|
||
| 7 2 1 1 | 2 3 3 3 | 34 33 | (-) 28350 | -0.145964 |
|
||
| 7 2 1 1 | 15 4 2 3 | 31 34 | (-) 28461 | -0.175440 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9788
|
||
|
||
|
||
Printed all single excitations greater than 0.145228
|
||
|
||
|
||
Printed all double excitations greater than 0.137509
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.958203
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.574098 15.621997
|
||
2 0.601449 16.366264
|
||
3 0.958476 26.081452
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.958476
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.574098 15.621993
|
||
2 0.601449 16.366255
|
||
3 0.958473 26.081377
|
||
|
||
Converged root to diff. 0.000003 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 3 -108.204182653375881
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.6220 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2424 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1520 % / 0.6056 %
|
||
|
||
||T1||/||T2|| : 11.4453
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 41 | | 0.644897 |
|
||
| 6 3 | 2 1 | 42 | | 0.273257 |
|
||
| 7 2 | 1 1 | 25 | | 0.644897 |
|
||
| 7 2 | 2 1 | 26 | | 0.273257 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 13 12 2 1 | 41 36 | (-) 5991 | 0.004035 |
|
||
| 5 3 1 2 | 14 12 2 1 | 42 36 | (-) 5992 | 0.004032 |
|
||
| 1 3 5 2 | 10 11 1 1 | 126 35 | (-) 5906 | 0.003861 |
|
||
| 1 3 5 2 | 25 11 1 1 | 141 35 | (-) 5921 | 0.004962 |
|
||
| 1 3 5 2 | 26 11 1 1 | 142 35 | (-) 5922 | 0.003843 |
|
||
| 5 2 1 3 | 27 3 2 1 | 55 42 | (+) 7025 | 0.007709 |
|
||
| 5 2 1 3 | 28 3 2 1 | 56 42 | (-) 7026 | 0.004962 |
|
||
| 5 2 1 3 | 1 3 3 1 | 57 42 | (+) 7027 | 0.006788 |
|
||
| 5 2 1 3 | 1 3 3 1 | 57 42 | (-) 7027 | 0.003843 |
|
||
| 5 2 1 3 | 15 3 3 1 | 71 42 | (-) 7041 | 0.003861 |
|
||
| 1 2 5 3 | 10 3 1 1 | 126 42 | (+) 7096 | 0.003660 |
|
||
| 1 2 5 3 | 10 3 1 1 | 126 42 | (-) 7096 | 0.004035 |
|
||
| 1 2 5 3 | 11 3 1 1 | 127 42 | (-) 7097 | 0.004032 |
|
||
| 6 3 1 1 | 3 2 1 2 | 3 17 | (-) 13727 | -0.003545 |
|
||
| 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | -0.008030 |
|
||
| 6 3 1 1 | 15 2 1 2 | 15 17 | (-) 13739 | -0.006479 |
|
||
| 6 3 1 1 | 8 2 2 2 | 24 17 | (-) 13748 | -0.004685 |
|
||
| 6 3 1 1 | 12 2 2 2 | 28 17 | (-) 13752 | -0.004882 |
|
||
| 6 3 1 1 | 12 3 1 2 | 12 18 | (-) 13850 | -0.004301 |
|
||
| 6 3 1 1 | 2 3 3 3 | 34 33 | (-) 15582 | -0.005067 |
|
||
| 6 3 1 1 | 15 4 2 3 | 31 34 | (-) 15693 | 0.004285 |
|
||
| 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | -0.004921 |
|
||
| 5 3 2 1 | 18 2 1 2 | 66 17 | (-) 13790 | -0.006418 |
|
||
| 8 3 3 1 | 6 2 1 3 | 82 32 | (-) 15516 | 0.003630 |
|
||
| 2 3 5 1 | 3 1 2 2 | 102 16 | (-) 13712 | 0.003583 |
|
||
| 2 3 5 1 | 12 2 1 3 | 96 32 | (-) 15530 | -0.008515 |
|
||
| 2 3 5 1 | 5 2 2 3 | 104 32 | (-) 15538 | 0.003639 |
|
||
| 2 3 5 1 | 10 3 1 3 | 94 33 | (-) 15642 | -0.004570 |
|
||
| 2 3 5 1 | 3 3 2 3 | 102 33 | (-) 15650 | 0.003843 |
|
||
| 6 4 1 2 | 1 4 1 1 | 1 49 | (+) 17373 | -0.004963 |
|
||
| 6 4 1 2 | 1 4 1 1 | 1 49 | (-) 17373 | 0.006053 |
|
||
| 6 4 1 2 | 2 4 1 1 | 2 49 | (-) 17374 | 0.005112 |
|
||
| 2 4 5 2 | 12 5 2 1 | 111 50 | (+) 17597 | -0.005668 |
|
||
| 2 4 5 2 | 12 5 2 1 | 111 50 | (-) 17597 | 0.006799 |
|
||
| 2 4 5 2 | 13 5 2 1 | 112 50 | (-) 17598 | 0.004828 |
|
||
| 2 4 5 2 | 8 7 2 1 | 107 52 | (-) 17821 | 0.003595 |
|
||
| 2 4 5 2 | 6 8 2 1 | 105 53 | (-) 17933 | 0.004620 |
|
||
| 5 1 2 3 | 11 23 1 1 | 59 76 | (-) 20509 | -0.008182 |
|
||
| 5 1 2 3 | 12 23 1 1 | 60 76 | (-) 20510 | -0.004728 |
|
||
| 5 1 2 3 | 9 24 1 1 | 57 77 | (-) 20621 | 0.005226 |
|
||
| 5 1 2 3 | 10 24 1 1 | 58 77 | (-) 20622 | 0.003579 |
|
||
| 6 7 1 5 | 11 4 1 2 | 11 100 | (-) 23197 | -0.004011 |
|
||
| 7 2 1 1 | 3 2 1 2 | 3 17 | (-) 26495 | -0.003545 |
|
||
| 7 2 1 1 | 16 2 1 2 | 16 17 | (-) 26508 | 0.004685 |
|
||
| 7 2 1 1 | 4 2 2 2 | 20 17 | (-) 26512 | 0.004882 |
|
||
| 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | -0.008030 |
|
||
| 7 2 1 1 | 10 2 3 2 | 42 17 | (-) 26534 | -0.006479 |
|
||
| 7 2 1 1 | 7 3 3 2 | 39 18 | (-) 26645 | -0.004301 |
|
||
| 7 2 1 1 | 9 3 1 3 | 9 33 | (-) 28325 | -0.008515 |
|
||
| 7 2 1 1 | 2 3 3 3 | 34 33 | (-) 28350 | -0.005067 |
|
||
| 7 2 1 1 | 7 4 1 3 | 7 34 | (-) 28437 | -0.004570 |
|
||
| 7 2 1 1 | 15 4 2 3 | 31 34 | (-) 28461 | 0.004285 |
|
||
| 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.004921 |
|
||
| 5 2 3 1 | 10 2 1 2 | 66 17 | (-) 26558 | -0.006418 |
|
||
| 5 2 3 1 | 26 2 1 3 | 82 32 | (-) 28284 | 0.003630 |
|
||
| 3 2 5 1 | 3 1 2 2 | 102 16 | (-) 26480 | 0.003583 |
|
||
| 3 2 5 1 | 12 2 1 3 | 96 32 | (-) 28298 | 0.003639 |
|
||
| 3 2 5 1 | 10 3 1 3 | 94 33 | (-) 28410 | 0.003843 |
|
||
| 7 1 1 2 | 1 4 1 1 | 1 49 | (-) 30141 | -0.008182 |
|
||
| 7 1 1 2 | 2 4 1 1 | 2 49 | (-) 30142 | -0.004728 |
|
||
| 3 1 5 2 | 14 4 2 1 | 113 49 | (-) 30253 | 0.005226 |
|
||
| 3 1 5 2 | 15 4 2 1 | 114 49 | (-) 30254 | 0.003579 |
|
||
| 3 1 5 2 | 15 11 1 1 | 99 56 | (+) 31037 | -0.004963 |
|
||
| 3 1 5 2 | 15 11 1 1 | 99 56 | (-) 31037 | 0.006053 |
|
||
| 3 1 5 2 | 1 11 2 1 | 100 56 | (-) 31038 | 0.005112 |
|
||
| 3 1 5 2 | 11 13 1 1 | 95 58 | (+) 31261 | -0.005668 |
|
||
| 3 1 5 2 | 11 13 1 1 | 95 58 | (-) 31261 | 0.006799 |
|
||
| 3 1 5 2 | 12 13 1 1 | 96 58 | (-) 31262 | 0.004828 |
|
||
| 3 1 5 2 | 7 15 1 1 | 91 60 | (-) 31485 | 0.003595 |
|
||
| 3 1 5 2 | 5 16 1 1 | 89 61 | (-) 31597 | 0.004620 |
|
||
| 7 6 1 5 | 11 4 1 2 | 11 100 | (-) 35965 | -0.004011 |
|
||
| 8 1 1 1 | 6 3 1 3 | 6 57 | (+) 41474 | 0.003716 |
|
||
| 8 1 1 1 | 6 3 1 3 | 6 57 | (-) 41474 | 0.004449 |
|
||
| 8 1 1 1 | 7 3 1 3 | 7 57 | (+) 41475 | 0.004173 |
|
||
| 8 1 1 1 | 2 3 2 3 | 10 57 | (-) 41478 | 0.004167 |
|
||
| 8 1 1 1 | 1 4 1 3 | 1 58 | (-) 41541 | 0.008431 |
|
||
| 8 1 1 1 | 2 4 1 3 | 2 58 | (-) 41542 | -0.004907 |
|
||
| 8 1 1 1 | 3 4 1 3 | 3 58 | (-) 41543 | 0.004390 |
|
||
| 8 1 1 1 | 4 4 1 3 | 4 58 | (-) 41544 | 0.004858 |
|
||
| 8 1 1 1 | 8 6 3 3 | 24 60 | (-) 41708 | -0.003702 |
|
||
| 7 1 2 1 | 7 3 1 3 | 31 57 | (+) 41499 | -0.005822 |
|
||
| 7 1 2 1 | 7 3 1 3 | 31 57 | (-) 41499 | 0.005735 |
|
||
| 7 1 2 1 | 8 3 1 3 | 32 57 | (+) 41500 | -0.004930 |
|
||
| 7 1 2 1 | 8 3 1 3 | 32 57 | (-) 41500 | 0.007903 |
|
||
| 7 1 2 1 | 9 3 1 3 | 33 57 | (-) 41501 | 0.006079 |
|
||
| 7 1 2 1 | 10 3 1 3 | 34 57 | (-) 41502 | 0.005453 |
|
||
| 7 1 2 1 | 11 3 1 3 | 35 57 | (+) 41503 | -0.004726 |
|
||
| 7 1 2 1 | 11 3 1 3 | 35 57 | (-) 41503 | 0.005396 |
|
||
| 6 1 3 1 | 4 4 1 3 | 44 58 | (-) 41584 | -0.007096 |
|
||
| 6 1 3 1 | 6 4 1 3 | 46 58 | (-) 41586 | -0.006786 |
|
||
| 6 1 3 1 | 7 4 1 3 | 47 58 | (-) 41587 | 0.005332 |
|
||
| 6 1 3 1 | 9 4 1 3 | 49 58 | (-) 41589 | -0.004545 |
|
||
| 6 1 3 1 | 11 4 1 3 | 51 58 | (-) 41591 | 0.003725 |
|
||
| 6 1 3 1 | 14 5 1 3 | 54 59 | (+) 41666 | 0.003992 |
|
||
| 6 1 3 1 | 14 5 1 3 | 54 59 | (-) 41666 | -0.006127 |
|
||
| 4 1 5 1 | 2 3 1 3 | 58 57 | (-) 41526 | 0.012766 |
|
||
| 4 1 5 1 | 3 3 1 3 | 59 57 | (-) 41527 | -0.006598 |
|
||
| 4 1 5 1 | 4 3 1 3 | 60 57 | (-) 41528 | 0.005149 |
|
||
| 4 1 5 1 | 6 3 1 3 | 62 57 | (-) 41530 | 0.004284 |
|
||
| 4 1 5 1 | 3 6 2 3 | 67 60 | (-) 41751 | 0.003956 |
|
||
| 8 2 1 2 | 6 13 2 1 | 14 94 | (+) 44146 | -0.003716 |
|
||
| 8 2 1 2 | 6 13 2 1 | 14 94 | (-) 44146 | -0.004449 |
|
||
| 8 2 1 2 | 7 13 2 1 | 15 94 | (+) 44147 | 0.004173 |
|
||
| 8 2 1 2 | 2 13 3 1 | 18 94 | (-) 44150 | -0.004167 |
|
||
| 8 2 1 2 | 1 14 2 1 | 9 95 | (-) 44213 | 0.012766 |
|
||
| 8 2 1 2 | 2 14 2 1 | 10 95 | (-) 44214 | -0.006598 |
|
||
| 8 2 1 2 | 3 14 2 1 | 11 95 | (-) 44215 | 0.005149 |
|
||
| 8 2 1 2 | 5 14 2 1 | 13 95 | (-) 44217 | 0.004284 |
|
||
| 7 2 2 2 | 15 13 1 1 | 39 94 | (+) 44171 | -0.005822 |
|
||
| 7 2 2 2 | 15 13 1 1 | 39 94 | (-) 44171 | 0.005735 |
|
||
| 7 2 2 2 | 16 13 1 1 | 40 94 | (+) 44172 | -0.004930 |
|
||
| 7 2 2 2 | 16 13 1 1 | 40 94 | (-) 44172 | 0.007903 |
|
||
| 6 2 3 2 | 1 13 1 1 | 41 94 | (-) 44173 | -0.006079 |
|
||
| 6 2 3 2 | 2 13 1 1 | 42 94 | (-) 44174 | 0.005453 |
|
||
| 6 2 3 2 | 3 13 1 1 | 43 94 | (+) 44175 | -0.004726 |
|
||
| 6 2 3 2 | 3 13 1 1 | 43 94 | (-) 44175 | 0.005396 |
|
||
| 6 2 3 2 | 12 14 1 1 | 52 95 | (-) 44256 | -0.007096 |
|
||
| 6 2 3 2 | 14 14 1 1 | 54 95 | (-) 44258 | -0.006786 |
|
||
| 6 2 3 2 | 15 14 1 1 | 55 95 | (-) 44259 | -0.005332 |
|
||
| 4 2 5 2 | 2 13 2 1 | 66 94 | (+) 44198 | -0.007709 |
|
||
| 4 2 5 2 | 2 13 2 1 | 66 94 | (-) 44198 | 0.008431 |
|
||
| 4 2 5 2 | 3 13 2 1 | 67 94 | (-) 44199 | -0.004907 |
|
||
| 4 2 5 2 | 4 13 2 1 | 68 94 | (+) 44200 | -0.006788 |
|
||
| 4 2 5 2 | 4 13 2 1 | 68 94 | (-) 44200 | 0.004390 |
|
||
| 4 2 5 2 | 5 13 2 1 | 69 94 | (-) 44201 | 0.004858 |
|
||
| 4 2 5 2 | 1 14 1 1 | 57 95 | (-) 44261 | -0.004545 |
|
||
| 4 2 5 2 | 3 14 1 1 | 59 95 | (-) 44263 | -0.003725 |
|
||
| 4 2 5 2 | 6 15 1 1 | 62 96 | (+) 44338 | 0.003992 |
|
||
| 4 2 5 2 | 6 15 1 1 | 62 96 | (-) 44338 | -0.006127 |
|
||
| 8 3 1 3 | 1 1 3 1 | 17 97 | (-) 44365 | -0.003702 |
|
||
| 8 3 1 3 | 2 1 3 1 | 18 97 | (+) 44366 | -0.003660 |
|
||
| 8 3 1 3 | 3 2 1 1 | 3 98 | (-) 44423 | 0.003956 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9925
|
||
|
||
|
||
Printed all single excitations greater than 0.199241
|
||
|
||
|
||
Printed all double excitations greater than 0.003482
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.3663 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7223 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1889 % / 1.0889 %
|
||
|
||
||T1||/||T2|| : 8.7900
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 41 | | -0.654498 |
|
||
| 6 3 | 2 1 | 42 | | -0.250473 |
|
||
| 7 2 | 1 1 | 25 | | 0.654498 |
|
||
| 7 2 | 2 1 | 26 | | 0.250473 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 1 3 3 3 | 33 33 | (-) 15581 | 0.033402 |
|
||
| 7 2 1 1 | 1 3 3 3 | 33 33 | (-) 28349 | -0.033402 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9922
|
||
|
||
|
||
Printed all single excitations greater than 0.198718
|
||
|
||
|
||
Printed all double excitations greater than 0.022607
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.0814 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 53.8577 %
|
||
|
||
Double Excitation Contribution (+/-): 0.7555 % / 45.3868 %
|
||
|
||
||T1||/||T2|| : 1.0804
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 5 | 1 2 | 65 | | 0.503530 |
|
||
| 6 3 | 1 1 | 41 | | -0.158924 |
|
||
| 6 3 | 2 1 | 42 | | 0.332822 |
|
||
| 7 2 | 1 1 | 25 | | -0.158912 |
|
||
| 7 2 | 2 1 | 26 | | 0.332791 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 1 3 3 3 | 33 33 | (-) 15581 | -0.406789 |
|
||
| 6 3 1 1 | 2 3 3 3 | 34 33 | (-) 15582 | -0.143755 |
|
||
| 6 3 1 1 | 15 4 2 3 | 31 34 | (-) 15693 | -0.173716 |
|
||
| 7 2 1 1 | 1 3 3 3 | 33 33 | (-) 28349 | -0.406790 |
|
||
| 7 2 1 1 | 2 3 3 3 | 34 33 | (-) 28350 | -0.143754 |
|
||
| 7 2 1 1 | 15 4 2 3 | 31 34 | (-) 28461 | -0.173716 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9789
|
||
|
||
|
||
Printed all single excitations greater than 0.146776
|
||
|
||
|
||
Printed all double excitations greater than 0.135856
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.601449
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.574561 15.634613
|
||
2 0.602289 16.389127
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.602289
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.574561 15.634600
|
||
2 0.602289 16.389105
|
||
|
||
Converged root to diff. 0.000001 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 2 -108.560367109367021
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.6346 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2536 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1491 % / 0.5973 %
|
||
|
||
||T1||/||T2|| : 11.5315
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 41 | | 0.644902 |
|
||
| 6 3 | 2 1 | 42 | | 0.273298 |
|
||
| 7 2 | 1 1 | 25 | | 0.644902 |
|
||
| 7 2 | 2 1 | 26 | | 0.273298 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 26 12 1 1 | 26 36 | (-) 5976 | 0.003474 |
|
||
| 5 3 1 2 | 13 12 2 1 | 41 36 | (-) 5991 | 0.004022 |
|
||
| 5 3 1 2 | 14 12 2 1 | 42 36 | (-) 5992 | 0.004020 |
|
||
| 1 3 5 2 | 10 11 1 1 | 126 35 | (-) 5906 | 0.003848 |
|
||
| 1 3 5 2 | 25 11 1 1 | 141 35 | (-) 5921 | 0.004933 |
|
||
| 1 3 5 2 | 26 11 1 1 | 142 35 | (-) 5922 | 0.003829 |
|
||
| 5 2 1 3 | 27 3 2 1 | 55 42 | (+) 7025 | 0.007514 |
|
||
| 5 2 1 3 | 28 3 2 1 | 56 42 | (-) 7026 | 0.004933 |
|
||
| 5 2 1 3 | 1 3 3 1 | 57 42 | (+) 7027 | 0.006732 |
|
||
| 5 2 1 3 | 1 3 3 1 | 57 42 | (-) 7027 | 0.003829 |
|
||
| 5 2 1 3 | 15 3 3 1 | 71 42 | (-) 7041 | 0.003848 |
|
||
| 1 2 5 3 | 10 3 1 1 | 126 42 | (+) 7096 | 0.003642 |
|
||
| 1 2 5 3 | 10 3 1 1 | 126 42 | (-) 7096 | 0.004022 |
|
||
| 1 2 5 3 | 11 3 1 1 | 127 42 | (-) 7097 | 0.004020 |
|
||
| 1 2 5 3 | 25 3 1 1 | 141 42 | (-) 7111 | 0.003474 |
|
||
| 6 3 1 1 | 3 2 1 2 | 3 17 | (-) 13727 | -0.003542 |
|
||
| 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | -0.007982 |
|
||
| 6 3 1 1 | 15 2 1 2 | 15 17 | (-) 13739 | -0.006469 |
|
||
| 6 3 1 1 | 8 2 2 2 | 24 17 | (-) 13748 | -0.004655 |
|
||
| 6 3 1 1 | 12 2 2 2 | 28 17 | (-) 13752 | -0.004875 |
|
||
| 6 3 1 1 | 12 3 1 2 | 12 18 | (-) 13850 | -0.004286 |
|
||
| 6 3 1 1 | 2 3 3 3 | 34 33 | (-) 15582 | -0.004985 |
|
||
| 6 3 1 1 | 15 4 2 3 | 31 34 | (-) 15693 | 0.004197 |
|
||
| 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | -0.004881 |
|
||
| 5 3 2 1 | 18 2 1 2 | 66 17 | (-) 13790 | -0.006380 |
|
||
| 8 3 3 1 | 6 2 1 3 | 82 32 | (-) 15516 | 0.003603 |
|
||
| 2 3 5 1 | 3 1 2 2 | 102 16 | (-) 13712 | 0.003577 |
|
||
| 2 3 5 1 | 12 2 1 3 | 96 32 | (-) 15530 | -0.008426 |
|
||
| 2 3 5 1 | 5 2 2 3 | 104 32 | (-) 15538 | 0.003592 |
|
||
| 2 3 5 1 | 10 3 1 3 | 94 33 | (-) 15642 | -0.004537 |
|
||
| 2 3 5 1 | 3 3 2 3 | 102 33 | (-) 15650 | 0.003804 |
|
||
| 6 4 1 2 | 1 4 1 1 | 1 49 | (+) 17373 | -0.004818 |
|
||
| 6 4 1 2 | 1 4 1 1 | 1 49 | (-) 17373 | 0.005964 |
|
||
| 6 4 1 2 | 2 4 1 1 | 2 49 | (-) 17374 | 0.005061 |
|
||
| 2 4 5 2 | 12 5 2 1 | 111 50 | (+) 17597 | -0.005612 |
|
||
| 2 4 5 2 | 12 5 2 1 | 111 50 | (-) 17597 | 0.006747 |
|
||
| 2 4 5 2 | 13 5 2 1 | 112 50 | (-) 17598 | 0.004802 |
|
||
| 2 4 5 2 | 8 7 2 1 | 107 52 | (-) 17821 | 0.003573 |
|
||
| 2 4 5 2 | 6 8 2 1 | 105 53 | (-) 17933 | 0.004602 |
|
||
| 5 1 2 3 | 11 23 1 1 | 59 76 | (-) 20509 | -0.008122 |
|
||
| 5 1 2 3 | 12 23 1 1 | 60 76 | (-) 20510 | -0.004703 |
|
||
| 5 1 2 3 | 9 24 1 1 | 57 77 | (-) 20621 | 0.005214 |
|
||
| 5 1 2 3 | 10 24 1 1 | 58 77 | (-) 20622 | 0.003572 |
|
||
| 6 7 1 5 | 11 4 1 2 | 11 100 | (-) 23197 | -0.003987 |
|
||
| 7 2 1 1 | 3 2 1 2 | 3 17 | (-) 26495 | -0.003542 |
|
||
| 7 2 1 1 | 16 2 1 2 | 16 17 | (-) 26508 | 0.004655 |
|
||
| 7 2 1 1 | 4 2 2 2 | 20 17 | (-) 26512 | 0.004875 |
|
||
| 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | -0.007982 |
|
||
| 7 2 1 1 | 10 2 3 2 | 42 17 | (-) 26534 | -0.006469 |
|
||
| 7 2 1 1 | 7 3 3 2 | 39 18 | (-) 26645 | -0.004286 |
|
||
| 7 2 1 1 | 9 3 1 3 | 9 33 | (-) 28325 | -0.008426 |
|
||
| 7 2 1 1 | 2 3 3 3 | 34 33 | (-) 28350 | -0.004985 |
|
||
| 7 2 1 1 | 7 4 1 3 | 7 34 | (-) 28437 | -0.004537 |
|
||
| 7 2 1 1 | 15 4 2 3 | 31 34 | (-) 28461 | 0.004197 |
|
||
| 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.004881 |
|
||
| 5 2 3 1 | 10 2 1 2 | 66 17 | (-) 26558 | -0.006380 |
|
||
| 5 2 3 1 | 26 2 1 3 | 82 32 | (-) 28284 | 0.003603 |
|
||
| 3 2 5 1 | 3 1 2 2 | 102 16 | (-) 26480 | 0.003577 |
|
||
| 3 2 5 1 | 12 2 1 3 | 96 32 | (-) 28298 | 0.003592 |
|
||
| 3 2 5 1 | 10 3 1 3 | 94 33 | (-) 28410 | 0.003804 |
|
||
| 7 1 1 2 | 1 4 1 1 | 1 49 | (-) 30141 | -0.008122 |
|
||
| 7 1 1 2 | 2 4 1 1 | 2 49 | (-) 30142 | -0.004703 |
|
||
| 3 1 5 2 | 14 4 2 1 | 113 49 | (-) 30253 | 0.005214 |
|
||
| 3 1 5 2 | 15 4 2 1 | 114 49 | (-) 30254 | 0.003572 |
|
||
| 3 1 5 2 | 15 11 1 1 | 99 56 | (+) 31037 | -0.004818 |
|
||
| 3 1 5 2 | 15 11 1 1 | 99 56 | (-) 31037 | 0.005964 |
|
||
| 3 1 5 2 | 1 11 2 1 | 100 56 | (-) 31038 | 0.005061 |
|
||
| 3 1 5 2 | 11 13 1 1 | 95 58 | (+) 31261 | -0.005612 |
|
||
| 3 1 5 2 | 11 13 1 1 | 95 58 | (-) 31261 | 0.006747 |
|
||
| 3 1 5 2 | 12 13 1 1 | 96 58 | (-) 31262 | 0.004802 |
|
||
| 3 1 5 2 | 7 15 1 1 | 91 60 | (-) 31485 | 0.003573 |
|
||
| 3 1 5 2 | 5 16 1 1 | 89 61 | (-) 31597 | 0.004602 |
|
||
| 7 6 1 5 | 11 4 1 2 | 11 100 | (-) 35965 | -0.003987 |
|
||
| 8 1 1 1 | 6 3 1 3 | 6 57 | (+) 41474 | 0.003693 |
|
||
| 8 1 1 1 | 6 3 1 3 | 6 57 | (-) 41474 | 0.004424 |
|
||
| 8 1 1 1 | 7 3 1 3 | 7 57 | (+) 41475 | 0.004155 |
|
||
| 8 1 1 1 | 2 3 2 3 | 10 57 | (-) 41478 | 0.004160 |
|
||
| 8 1 1 1 | 1 4 1 3 | 1 58 | (-) 41541 | 0.008223 |
|
||
| 8 1 1 1 | 2 4 1 3 | 2 58 | (-) 41542 | -0.004879 |
|
||
| 8 1 1 1 | 3 4 1 3 | 3 58 | (-) 41543 | 0.004347 |
|
||
| 8 1 1 1 | 4 4 1 3 | 4 58 | (-) 41544 | 0.004850 |
|
||
| 8 1 1 1 | 5 4 1 3 | 5 58 | (-) 41545 | 0.003475 |
|
||
| 8 1 1 1 | 8 6 3 3 | 24 60 | (-) 41708 | -0.003663 |
|
||
| 7 1 2 1 | 7 3 1 3 | 31 57 | (+) 41499 | -0.005641 |
|
||
| 7 1 2 1 | 7 3 1 3 | 31 57 | (-) 41499 | 0.005596 |
|
||
| 7 1 2 1 | 8 3 1 3 | 32 57 | (+) 41500 | -0.004778 |
|
||
| 7 1 2 1 | 8 3 1 3 | 32 57 | (-) 41500 | 0.007719 |
|
||
| 7 1 2 1 | 9 3 1 3 | 33 57 | (-) 41501 | 0.006013 |
|
||
| 7 1 2 1 | 10 3 1 3 | 34 57 | (-) 41502 | 0.005399 |
|
||
| 7 1 2 1 | 11 3 1 3 | 35 57 | (+) 41503 | -0.004689 |
|
||
| 7 1 2 1 | 11 3 1 3 | 35 57 | (-) 41503 | 0.005361 |
|
||
| 6 1 3 1 | 4 4 1 3 | 44 58 | (-) 41584 | -0.006936 |
|
||
| 6 1 3 1 | 6 4 1 3 | 46 58 | (-) 41586 | -0.006730 |
|
||
| 6 1 3 1 | 7 4 1 3 | 47 58 | (-) 41587 | 0.005296 |
|
||
| 6 1 3 1 | 9 4 1 3 | 49 58 | (-) 41589 | -0.004532 |
|
||
| 6 1 3 1 | 11 4 1 3 | 51 58 | (-) 41591 | 0.003716 |
|
||
| 6 1 3 1 | 14 5 1 3 | 54 59 | (+) 41666 | 0.003921 |
|
||
| 6 1 3 1 | 14 5 1 3 | 54 59 | (-) 41666 | -0.006036 |
|
||
| 4 1 5 1 | 2 3 1 3 | 58 57 | (-) 41526 | 0.012515 |
|
||
| 4 1 5 1 | 3 3 1 3 | 59 57 | (-) 41527 | -0.006560 |
|
||
| 4 1 5 1 | 4 3 1 3 | 60 57 | (-) 41528 | 0.005105 |
|
||
| 4 1 5 1 | 6 3 1 3 | 62 57 | (-) 41530 | 0.004291 |
|
||
| 4 1 5 1 | 3 6 2 3 | 67 60 | (-) 41751 | 0.003902 |
|
||
| 8 2 1 2 | 6 13 2 1 | 14 94 | (+) 44146 | -0.003693 |
|
||
| 8 2 1 2 | 6 13 2 1 | 14 94 | (-) 44146 | -0.004424 |
|
||
| 8 2 1 2 | 7 13 2 1 | 15 94 | (+) 44147 | 0.004155 |
|
||
| 8 2 1 2 | 2 13 3 1 | 18 94 | (-) 44150 | -0.004160 |
|
||
| 8 2 1 2 | 1 14 2 1 | 9 95 | (-) 44213 | 0.012515 |
|
||
| 8 2 1 2 | 2 14 2 1 | 10 95 | (-) 44214 | -0.006560 |
|
||
| 8 2 1 2 | 3 14 2 1 | 11 95 | (-) 44215 | 0.005105 |
|
||
| 8 2 1 2 | 5 14 2 1 | 13 95 | (-) 44217 | 0.004291 |
|
||
| 7 2 2 2 | 15 13 1 1 | 39 94 | (+) 44171 | -0.005641 |
|
||
| 7 2 2 2 | 15 13 1 1 | 39 94 | (-) 44171 | 0.005596 |
|
||
| 7 2 2 2 | 16 13 1 1 | 40 94 | (+) 44172 | -0.004778 |
|
||
| 7 2 2 2 | 16 13 1 1 | 40 94 | (-) 44172 | 0.007719 |
|
||
| 6 2 3 2 | 1 13 1 1 | 41 94 | (-) 44173 | -0.006013 |
|
||
| 6 2 3 2 | 2 13 1 1 | 42 94 | (-) 44174 | 0.005399 |
|
||
| 6 2 3 2 | 3 13 1 1 | 43 94 | (+) 44175 | -0.004689 |
|
||
| 6 2 3 2 | 3 13 1 1 | 43 94 | (-) 44175 | 0.005361 |
|
||
| 6 2 3 2 | 12 14 1 1 | 52 95 | (-) 44256 | -0.006936 |
|
||
| 6 2 3 2 | 14 14 1 1 | 54 95 | (-) 44258 | -0.006730 |
|
||
| 6 2 3 2 | 15 14 1 1 | 55 95 | (-) 44259 | -0.005296 |
|
||
| 4 2 5 2 | 2 13 2 1 | 66 94 | (+) 44198 | -0.007514 |
|
||
| 4 2 5 2 | 2 13 2 1 | 66 94 | (-) 44198 | 0.008223 |
|
||
| 4 2 5 2 | 3 13 2 1 | 67 94 | (-) 44199 | -0.004879 |
|
||
| 4 2 5 2 | 4 13 2 1 | 68 94 | (+) 44200 | -0.006732 |
|
||
| 4 2 5 2 | 4 13 2 1 | 68 94 | (-) 44200 | 0.004347 |
|
||
| 4 2 5 2 | 5 13 2 1 | 69 94 | (-) 44201 | 0.004850 |
|
||
| 4 2 5 2 | 6 13 2 1 | 70 94 | (-) 44202 | 0.003475 |
|
||
| 4 2 5 2 | 1 14 1 1 | 57 95 | (-) 44261 | -0.004532 |
|
||
| 4 2 5 2 | 3 14 1 1 | 59 95 | (-) 44263 | -0.003716 |
|
||
| 4 2 5 2 | 6 15 1 1 | 62 96 | (+) 44338 | 0.003921 |
|
||
| 4 2 5 2 | 6 15 1 1 | 62 96 | (-) 44338 | -0.006036 |
|
||
| 8 3 1 3 | 1 1 3 1 | 17 97 | (-) 44365 | -0.003663 |
|
||
| 8 3 1 3 | 2 1 3 1 | 18 97 | (+) 44366 | -0.003642 |
|
||
| 8 3 1 3 | 3 2 1 1 | 3 98 | (-) 44423 | 0.003902 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9925
|
||
|
||
|
||
Printed all single excitations greater than 0.199252
|
||
|
||
|
||
Printed all double excitations greater than 0.003456
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.3891 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7526 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1854 % / 1.0621 %
|
||
|
||
||T1||/||T2|| : 8.8975
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 41 | | -0.654599 |
|
||
| 6 3 | 2 1 | 42 | | -0.250502 |
|
||
| 7 2 | 1 1 | 25 | | 0.654599 |
|
||
| 7 2 | 2 1 | 26 | | 0.250502 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 1 3 3 3 | 33 33 | (-) 15581 | 0.032494 |
|
||
| 7 2 1 1 | 1 3 3 3 | 33 33 | (-) 28349 | -0.032494 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9923
|
||
|
||
|
||
Printed all single excitations greater than 0.198749
|
||
|
||
|
||
Printed all double excitations greater than 0.022338
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.574561
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.574593 15.635478
|
||
|
||
Converged root to diff. -0.000032 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 1 -108.588062408468048
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.6355 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2542 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1489 % / 0.5968 %
|
||
|
||
||T1||/||T2|| : 11.5363
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 41 | | 0.644906 |
|
||
| 6 3 | 2 1 | 42 | | 0.273294 |
|
||
| 7 2 | 1 1 | 25 | | 0.644906 |
|
||
| 7 2 | 2 1 | 26 | | 0.273294 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 26 12 1 1 | 26 36 | (-) 5976 | 0.003474 |
|
||
| 5 3 1 2 | 13 12 2 1 | 41 36 | (-) 5991 | 0.004022 |
|
||
| 5 3 1 2 | 14 12 2 1 | 42 36 | (-) 5992 | 0.004020 |
|
||
| 1 3 5 2 | 10 11 1 1 | 126 35 | (-) 5906 | 0.003846 |
|
||
| 1 3 5 2 | 25 11 1 1 | 141 35 | (-) 5921 | 0.004930 |
|
||
| 1 3 5 2 | 26 11 1 1 | 142 35 | (-) 5922 | 0.003829 |
|
||
| 5 2 1 3 | 27 3 2 1 | 55 42 | (+) 7025 | 0.007504 |
|
||
| 5 2 1 3 | 28 3 2 1 | 56 42 | (-) 7026 | 0.004930 |
|
||
| 5 2 1 3 | 1 3 3 1 | 57 42 | (+) 7027 | 0.006727 |
|
||
| 5 2 1 3 | 1 3 3 1 | 57 42 | (-) 7027 | 0.003829 |
|
||
| 5 2 1 3 | 15 3 3 1 | 71 42 | (-) 7041 | 0.003846 |
|
||
| 1 2 5 3 | 10 3 1 1 | 126 42 | (+) 7096 | 0.003641 |
|
||
| 1 2 5 3 | 10 3 1 1 | 126 42 | (-) 7096 | 0.004022 |
|
||
| 1 2 5 3 | 11 3 1 1 | 127 42 | (-) 7097 | 0.004020 |
|
||
| 1 2 5 3 | 25 3 1 1 | 141 42 | (-) 7111 | 0.003474 |
|
||
| 6 3 1 1 | 3 2 1 2 | 3 17 | (-) 13727 | -0.003542 |
|
||
| 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | -0.007979 |
|
||
| 6 3 1 1 | 15 2 1 2 | 15 17 | (-) 13739 | -0.006468 |
|
||
| 6 3 1 1 | 8 2 2 2 | 24 17 | (-) 13748 | -0.004653 |
|
||
| 6 3 1 1 | 12 2 2 2 | 28 17 | (-) 13752 | -0.004874 |
|
||
| 6 3 1 1 | 12 3 1 2 | 12 18 | (-) 13850 | -0.004286 |
|
||
| 6 3 1 1 | 2 3 3 3 | 34 33 | (-) 15582 | -0.004982 |
|
||
| 6 3 1 1 | 15 4 2 3 | 31 34 | (-) 15693 | 0.004194 |
|
||
| 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | -0.004879 |
|
||
| 5 3 2 1 | 18 2 1 2 | 66 17 | (-) 13790 | -0.006378 |
|
||
| 8 3 3 1 | 6 2 1 3 | 82 32 | (-) 15516 | 0.003602 |
|
||
| 2 3 5 1 | 3 1 2 2 | 102 16 | (-) 13712 | 0.003577 |
|
||
| 2 3 5 1 | 12 2 1 3 | 96 32 | (-) 15530 | -0.008423 |
|
||
| 2 3 5 1 | 5 2 2 3 | 104 32 | (-) 15538 | 0.003591 |
|
||
| 2 3 5 1 | 10 3 1 3 | 94 33 | (-) 15642 | -0.004537 |
|
||
| 2 3 5 1 | 3 3 2 3 | 102 33 | (-) 15650 | 0.003802 |
|
||
| 6 4 1 2 | 1 4 1 1 | 1 49 | (+) 17373 | -0.004813 |
|
||
| 6 4 1 2 | 1 4 1 1 | 1 49 | (-) 17373 | 0.005962 |
|
||
| 6 4 1 2 | 2 4 1 1 | 2 49 | (-) 17374 | 0.005060 |
|
||
| 2 4 5 2 | 12 5 2 1 | 111 50 | (+) 17597 | -0.005608 |
|
||
| 2 4 5 2 | 12 5 2 1 | 111 50 | (-) 17597 | 0.006745 |
|
||
| 2 4 5 2 | 13 5 2 1 | 112 50 | (-) 17598 | 0.004802 |
|
||
| 2 4 5 2 | 8 7 2 1 | 107 52 | (-) 17821 | 0.003571 |
|
||
| 2 4 5 2 | 6 8 2 1 | 105 53 | (-) 17933 | 0.004602 |
|
||
| 5 1 2 3 | 11 23 1 1 | 59 76 | (-) 20509 | -0.008120 |
|
||
| 5 1 2 3 | 12 23 1 1 | 60 76 | (-) 20510 | -0.004703 |
|
||
| 5 1 2 3 | 9 24 1 1 | 57 77 | (-) 20621 | 0.005214 |
|
||
| 5 1 2 3 | 10 24 1 1 | 58 77 | (-) 20622 | 0.003572 |
|
||
| 6 7 1 5 | 11 4 1 2 | 11 100 | (-) 23197 | -0.003986 |
|
||
| 7 2 1 1 | 3 2 1 2 | 3 17 | (-) 26495 | -0.003542 |
|
||
| 7 2 1 1 | 16 2 1 2 | 16 17 | (-) 26508 | 0.004653 |
|
||
| 7 2 1 1 | 4 2 2 2 | 20 17 | (-) 26512 | 0.004874 |
|
||
| 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | -0.007979 |
|
||
| 7 2 1 1 | 10 2 3 2 | 42 17 | (-) 26534 | -0.006468 |
|
||
| 7 2 1 1 | 7 3 3 2 | 39 18 | (-) 26645 | -0.004286 |
|
||
| 7 2 1 1 | 9 3 1 3 | 9 33 | (-) 28325 | -0.008423 |
|
||
| 7 2 1 1 | 2 3 3 3 | 34 33 | (-) 28350 | -0.004982 |
|
||
| 7 2 1 1 | 7 4 1 3 | 7 34 | (-) 28437 | -0.004537 |
|
||
| 7 2 1 1 | 15 4 2 3 | 31 34 | (-) 28461 | 0.004194 |
|
||
| 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.004879 |
|
||
| 5 2 3 1 | 10 2 1 2 | 66 17 | (-) 26558 | -0.006378 |
|
||
| 5 2 3 1 | 26 2 1 3 | 82 32 | (-) 28284 | 0.003602 |
|
||
| 3 2 5 1 | 3 1 2 2 | 102 16 | (-) 26480 | 0.003577 |
|
||
| 3 2 5 1 | 12 2 1 3 | 96 32 | (-) 28298 | 0.003591 |
|
||
| 3 2 5 1 | 10 3 1 3 | 94 33 | (-) 28410 | 0.003802 |
|
||
| 7 1 1 2 | 1 4 1 1 | 1 49 | (-) 30141 | -0.008120 |
|
||
| 7 1 1 2 | 2 4 1 1 | 2 49 | (-) 30142 | -0.004703 |
|
||
| 3 1 5 2 | 14 4 2 1 | 113 49 | (-) 30253 | 0.005214 |
|
||
| 3 1 5 2 | 15 4 2 1 | 114 49 | (-) 30254 | 0.003572 |
|
||
| 3 1 5 2 | 15 11 1 1 | 99 56 | (+) 31037 | -0.004813 |
|
||
| 3 1 5 2 | 15 11 1 1 | 99 56 | (-) 31037 | 0.005962 |
|
||
| 3 1 5 2 | 1 11 2 1 | 100 56 | (-) 31038 | 0.005060 |
|
||
| 3 1 5 2 | 11 13 1 1 | 95 58 | (+) 31261 | -0.005608 |
|
||
| 3 1 5 2 | 11 13 1 1 | 95 58 | (-) 31261 | 0.006745 |
|
||
| 3 1 5 2 | 12 13 1 1 | 96 58 | (-) 31262 | 0.004802 |
|
||
| 3 1 5 2 | 7 15 1 1 | 91 60 | (-) 31485 | 0.003571 |
|
||
| 3 1 5 2 | 5 16 1 1 | 89 61 | (-) 31597 | 0.004602 |
|
||
| 7 6 1 5 | 11 4 1 2 | 11 100 | (-) 35965 | -0.003986 |
|
||
| 8 1 1 1 | 6 3 1 3 | 6 57 | (+) 41474 | 0.003691 |
|
||
| 8 1 1 1 | 6 3 1 3 | 6 57 | (-) 41474 | 0.004423 |
|
||
| 8 1 1 1 | 7 3 1 3 | 7 57 | (+) 41475 | 0.004152 |
|
||
| 8 1 1 1 | 2 3 2 3 | 10 57 | (-) 41478 | 0.004159 |
|
||
| 8 1 1 1 | 1 4 1 3 | 1 58 | (-) 41541 | 0.008212 |
|
||
| 8 1 1 1 | 2 4 1 3 | 2 58 | (-) 41542 | -0.004877 |
|
||
| 8 1 1 1 | 3 4 1 3 | 3 58 | (-) 41543 | 0.004343 |
|
||
| 8 1 1 1 | 4 4 1 3 | 4 58 | (-) 41544 | 0.004850 |
|
||
| 8 1 1 1 | 5 4 1 3 | 5 58 | (-) 41545 | 0.003476 |
|
||
| 8 1 1 1 | 8 6 3 3 | 24 60 | (-) 41708 | -0.003655 |
|
||
| 7 1 2 1 | 7 3 1 3 | 31 57 | (+) 41499 | -0.005634 |
|
||
| 7 1 2 1 | 7 3 1 3 | 31 57 | (-) 41499 | 0.005588 |
|
||
| 7 1 2 1 | 8 3 1 3 | 32 57 | (+) 41500 | -0.004773 |
|
||
| 7 1 2 1 | 8 3 1 3 | 32 57 | (-) 41500 | 0.007712 |
|
||
| 7 1 2 1 | 9 3 1 3 | 33 57 | (-) 41501 | 0.006012 |
|
||
| 7 1 2 1 | 10 3 1 3 | 34 57 | (-) 41502 | 0.005397 |
|
||
| 7 1 2 1 | 11 3 1 3 | 35 57 | (+) 41503 | -0.004686 |
|
||
| 7 1 2 1 | 11 3 1 3 | 35 57 | (-) 41503 | 0.005358 |
|
||
| 6 1 3 1 | 4 4 1 3 | 44 58 | (-) 41584 | -0.006929 |
|
||
| 6 1 3 1 | 6 4 1 3 | 46 58 | (-) 41586 | -0.006727 |
|
||
| 6 1 3 1 | 7 4 1 3 | 47 58 | (-) 41587 | 0.005295 |
|
||
| 6 1 3 1 | 9 4 1 3 | 49 58 | (-) 41589 | -0.004531 |
|
||
| 6 1 3 1 | 11 4 1 3 | 51 58 | (-) 41591 | 0.003716 |
|
||
| 6 1 3 1 | 14 5 1 3 | 54 59 | (+) 41666 | 0.003916 |
|
||
| 6 1 3 1 | 14 5 1 3 | 54 59 | (-) 41666 | -0.006030 |
|
||
| 4 1 5 1 | 2 3 1 3 | 58 57 | (-) 41526 | 0.012504 |
|
||
| 4 1 5 1 | 3 3 1 3 | 59 57 | (-) 41527 | -0.006557 |
|
||
| 4 1 5 1 | 4 3 1 3 | 60 57 | (-) 41528 | 0.005102 |
|
||
| 4 1 5 1 | 6 3 1 3 | 62 57 | (-) 41530 | 0.004292 |
|
||
| 4 1 5 1 | 3 6 2 3 | 67 60 | (-) 41751 | 0.003897 |
|
||
| 8 2 1 2 | 6 13 2 1 | 14 94 | (+) 44146 | -0.003691 |
|
||
| 8 2 1 2 | 6 13 2 1 | 14 94 | (-) 44146 | -0.004423 |
|
||
| 8 2 1 2 | 7 13 2 1 | 15 94 | (+) 44147 | 0.004152 |
|
||
| 8 2 1 2 | 2 13 3 1 | 18 94 | (-) 44150 | -0.004159 |
|
||
| 8 2 1 2 | 1 14 2 1 | 9 95 | (-) 44213 | 0.012504 |
|
||
| 8 2 1 2 | 2 14 2 1 | 10 95 | (-) 44214 | -0.006557 |
|
||
| 8 2 1 2 | 3 14 2 1 | 11 95 | (-) 44215 | 0.005102 |
|
||
| 8 2 1 2 | 5 14 2 1 | 13 95 | (-) 44217 | 0.004292 |
|
||
| 7 2 2 2 | 15 13 1 1 | 39 94 | (+) 44171 | -0.005634 |
|
||
| 7 2 2 2 | 15 13 1 1 | 39 94 | (-) 44171 | 0.005588 |
|
||
| 7 2 2 2 | 16 13 1 1 | 40 94 | (+) 44172 | -0.004773 |
|
||
| 7 2 2 2 | 16 13 1 1 | 40 94 | (-) 44172 | 0.007712 |
|
||
| 6 2 3 2 | 1 13 1 1 | 41 94 | (-) 44173 | -0.006012 |
|
||
| 6 2 3 2 | 2 13 1 1 | 42 94 | (-) 44174 | 0.005397 |
|
||
| 6 2 3 2 | 3 13 1 1 | 43 94 | (+) 44175 | -0.004686 |
|
||
| 6 2 3 2 | 3 13 1 1 | 43 94 | (-) 44175 | 0.005358 |
|
||
| 6 2 3 2 | 12 14 1 1 | 52 95 | (-) 44256 | -0.006929 |
|
||
| 6 2 3 2 | 14 14 1 1 | 54 95 | (-) 44258 | -0.006727 |
|
||
| 6 2 3 2 | 15 14 1 1 | 55 95 | (-) 44259 | -0.005295 |
|
||
| 4 2 5 2 | 2 13 2 1 | 66 94 | (+) 44198 | -0.007504 |
|
||
| 4 2 5 2 | 2 13 2 1 | 66 94 | (-) 44198 | 0.008212 |
|
||
| 4 2 5 2 | 3 13 2 1 | 67 94 | (-) 44199 | -0.004877 |
|
||
| 4 2 5 2 | 4 13 2 1 | 68 94 | (+) 44200 | -0.006727 |
|
||
| 4 2 5 2 | 4 13 2 1 | 68 94 | (-) 44200 | 0.004343 |
|
||
| 4 2 5 2 | 5 13 2 1 | 69 94 | (-) 44201 | 0.004850 |
|
||
| 4 2 5 2 | 6 13 2 1 | 70 94 | (-) 44202 | 0.003476 |
|
||
| 4 2 5 2 | 1 14 1 1 | 57 95 | (-) 44261 | -0.004531 |
|
||
| 4 2 5 2 | 3 14 1 1 | 59 95 | (-) 44263 | -0.003716 |
|
||
| 4 2 5 2 | 6 15 1 1 | 62 96 | (+) 44338 | 0.003916 |
|
||
| 4 2 5 2 | 6 15 1 1 | 62 96 | (-) 44338 | -0.006030 |
|
||
| 8 3 1 3 | 1 1 3 1 | 17 97 | (-) 44365 | -0.003655 |
|
||
| 8 3 1 3 | 2 1 3 1 | 18 97 | (+) 44366 | -0.003641 |
|
||
| 8 3 1 3 | 3 2 1 1 | 3 98 | (-) 44423 | 0.003897 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9925
|
||
|
||
|
||
Printed all single excitations greater than 0.199253
|
||
|
||
|
||
Printed all double excitations greater than 0.003454
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* SUMMARY OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
|
||
Total SCF energy: -108.7076717503
|
||
Total MP2 energy: -109.1392796978
|
||
Total CC2 energy: -109.1418286569
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 0.6256607 | 17.02509 | 137316.649 | 95.49 |
|
||
| ^1Ag | 2 | 0.6700531 | 18.23307 | 147059.666 | 96.10 |
|
||
| ^1Ag | 3 | 0.7189089 | 19.56251 | 157782.263 | 94.91 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 0.5724086 | 15.57603 | 125629.157 | 98.99 |
|
||
| ^3Ag | 2 | 0.6448485 | 17.54722 | 141527.875 | 98.58 |
|
||
| ^3Ag | 3 | 0.7110505 | 19.34867 | 156057.536 | 98.08 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.5849404 | 15.91704 | 128379.588 | 95.68 |
|
||
| ^1B3u | 2 | 0.6374335 | 17.34545 | 139900.488 | 95.71 |
|
||
| ^1B3u | 3 | 0.7459112 | 20.29728 | 163708.581 | 96.82 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.4930075 | 13.41542 | 108202.631 | 99.04 |
|
||
| ^3B3u | 2 | 0.6265625 | 17.04963 | 137514.574 | 98.66 |
|
||
| ^3B3u | 3 | 0.7361698 | 20.03220 | 161570.601 | 98.94 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.5849404 | 15.91704 | 128379.588 | 95.68 |
|
||
| ^1B2u | 2 | 0.6374335 | 17.34545 | 139900.488 | 95.71 |
|
||
| ^1B2u | 3 | 0.7459112 | 20.29728 | 163708.581 | 96.82 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.4930075 | 13.41542 | 108202.631 | 99.04 |
|
||
| ^3B2u | 2 | 0.6265625 | 17.04963 | 137514.574 | 98.66 |
|
||
| ^3B2u | 3 | 0.7361698 | 20.03220 | 161570.601 | 98.94 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 0.7770628 | 21.14495 | 170545.574 | 96.98 |
|
||
| ^1B1g | 2 | 0.7815664 | 21.26750 | 171533.995 | 97.07 |
|
||
| ^1B1g | 3 | 0.9961368 | 27.10626 | 218626.756 | 95.97 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 0.7689188 | 20.92334 | 168758.163 | 99.08 |
|
||
| ^3B1g | 2 | 0.7824897 | 21.29263 | 171736.631 | 99.00 |
|
||
| ^3B1g | 3 | 0.9831977 | 26.75417 | 215786.942 | 98.80 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 0.6136020 | 16.69696 | 134670.062 | 95.96 |
|
||
| ^1B1u | 2 | 0.6274761 | 17.07449 | 137715.085 | 97.72 |
|
||
| ^1B1u | 3 | 0.6462912 | 17.58648 | 141844.519 | 94.86 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.5419155 | 14.74627 | 118936.705 | 99.47 |
|
||
| ^3B1u | 2 | 0.5819408 | 15.83541 | 127721.241 | 99.45 |
|
||
| ^3B1u | 3 | 0.5892999 | 16.03567 | 129336.385 | 99.09 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 0.5069232 | 13.79408 | 111256.776 | 96.09 |
|
||
| ^1B2g | 2 | 0.6773813 | 18.43248 | 148668.009 | 95.71 |
|
||
| ^1B2g | 3 | 0.7785080 | 21.18428 | 170862.748 | 96.47 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.4548413 | 12.37686 | 99826.119 | 99.05 |
|
||
| ^3B2g | 2 | 0.6720792 | 18.28821 | 147504.332 | 98.69 |
|
||
| ^3B2g | 3 | 0.7721150 | 21.01032 | 169459.662 | 98.78 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 0.5069232 | 13.79408 | 111256.776 | 96.09 |
|
||
| ^1B3g | 2 | 0.6773813 | 18.43248 | 148668.009 | 95.71 |
|
||
| ^1B3g | 3 | 0.7785080 | 21.18428 | 170862.748 | 96.47 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.4548413 | 12.37686 | 99826.119 | 99.05 |
|
||
| ^3B3g | 2 | 0.6720792 | 18.28821 | 147504.332 | 98.69 |
|
||
| ^3B3g | 3 | 0.7721150 | 21.01032 | 169459.662 | 98.78 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 0.6154459 | 16.74714 | 135074.765 | 98.02 |
|
||
| ^1Au | 2 | 0.6274755 | 17.07448 | 137714.949 | 97.72 |
|
||
| ^1Au | 3 | 0.9917190 | 26.98605 | 217657.153 | 96.58 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 0.5819416 | 15.83544 | 127721.425 | 99.45 |
|
||
| ^3Au | 2 | 0.6154709 | 16.74781 | 135080.237 | 99.28 |
|
||
| ^3Au | 3 | 0.9773644 | 26.59544 | 214506.693 | 98.82 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -108.5161679602
|
||
2 ^1Ag -108.4717755124
|
||
3 ^1Ag -108.4229197613
|
||
1 ^3Ag -108.5694200927
|
||
2 ^3Ag -108.4969802045
|
||
3 ^3Ag -108.4307781998
|
||
1 ^1B3u -108.5568882094
|
||
2 ^1B3u -108.5043951255
|
||
3 ^1B3u -108.3959174694
|
||
1 ^3B3u -108.6488211880
|
||
2 ^3B3u -108.5152661520
|
||
3 ^3B3u -108.4056588241
|
||
1 ^1B2u -108.5568882094
|
||
2 ^1B2u -108.5043951255
|
||
3 ^1B2u -108.3959174694
|
||
1 ^3B2u -108.6488211880
|
||
2 ^3B2u -108.5152661520
|
||
3 ^3B2u -108.4056588241
|
||
1 ^1B1g -108.3647658379
|
||
2 ^1B1g -108.3602622619
|
||
3 ^1B1g -108.1456918535
|
||
1 ^3B1g -108.3729098810
|
||
2 ^3B1g -108.3593389824
|
||
3 ^3B1g -108.1586309983
|
||
1 ^1B1u -108.5282266995
|
||
2 ^1B1u -108.5143525533
|
||
3 ^1B1u -108.4955374696
|
||
1 ^3B1u -108.5999131495
|
||
2 ^3B1u -108.5598878589
|
||
3 ^3B1u -108.5525287208
|
||
1 ^1B2g -108.6349054830
|
||
2 ^1B2g -108.4644473621
|
||
3 ^1B2g -108.3633206873
|
||
1 ^3B2g -108.6869873855
|
||
2 ^3B2g -108.4697494610
|
||
3 ^3B2g -108.3697136188
|
||
1 ^1B3g -108.6349054830
|
||
2 ^1B3g -108.4644473621
|
||
3 ^1B3g -108.3633206873
|
||
1 ^3B3g -108.6869873855
|
||
2 ^3B3g -108.4697494610
|
||
3 ^3B3g -108.3697136188
|
||
1 ^1Au -108.5263827383
|
||
2 ^1Au -108.5143531756
|
||
3 ^1Au -108.1501096899
|
||
1 ^3Au -108.5598870223
|
||
2 ^3Au -108.5263578033
|
||
3 ^3Au -108.1644642400
|
||
|
||
|
||
Total SCF energy: -108.7076717503
|
||
Total RSTAR energy: -109.1418286569
|
||
Total CCSD energy: -109.1486910395
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 0.6290115 | 17.11627 | 138052.069 | 94.91 |
|
||
| ^1Ag | 2 | 0.6694665 | 18.21711 | 146930.902 | 95.06 |
|
||
| ^1Ag | 3 | 0.7259849 | 19.75505 | 159335.261 | 94.42 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 0.5717591 | 15.55836 | 125486.607 | 98.88 |
|
||
| ^3Ag | 2 | 0.6467033 | 17.59769 | 141934.975 | 98.50 |
|
||
| ^3Ag | 3 | 0.7194963 | 19.57849 | 157911.176 | 98.14 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.5801235 | 15.78596 | 127322.401 | 93.67 |
|
||
| ^1B3u | 2 | 0.6387922 | 17.38242 | 140198.672 | 95.04 |
|
||
| ^1B3u | 3 | 0.7417882 | 20.18508 | 162803.692 | 96.12 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.4901163 | 13.33674 | 107568.091 | 98.80 |
|
||
| ^3B3u | 2 | 0.6269157 | 17.05924 | 137592.098 | 98.55 |
|
||
| ^3B3u | 3 | 0.7312726 | 19.89894 | 160495.775 | 98.78 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.5801235 | 15.78596 | 127322.401 | 93.67 |
|
||
| ^1B2u | 2 | 0.6387922 | 17.38242 | 140198.672 | 95.04 |
|
||
| ^1B2u | 3 | 0.7417882 | 20.18508 | 162803.692 | 96.12 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.4901163 | 13.33674 | 107568.091 | 98.80 |
|
||
| ^3B2u | 2 | 0.6269157 | 17.05924 | 137592.098 | 98.55 |
|
||
| ^3B2u | 3 | 0.7312726 | 19.89894 | 160495.775 | 98.78 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 0.7715079 | 20.99380 | 169326.401 | 96.23 |
|
||
| ^1B1g | 2 | 0.7756415 | 21.10628 | 170233.622 | 96.27 |
|
||
| ^1B1g | 3 | 0.9847813 | 26.79726 | 216134.516 | 88.07 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 0.7631755 | 20.76706 | 167497.658 | 98.89 |
|
||
| ^3B1g | 2 | 0.7765506 | 21.13102 | 170433.151 | 98.81 |
|
||
| ^3B1g | 3 | 0.9791648 | 26.64443 | 214901.841 | 98.53 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 0.6140014 | 16.70783 | 134757.731 | 95.23 |
|
||
| ^1B1u | 2 | 0.6195404 | 16.85855 | 135973.400 | 96.59 |
|
||
| ^1B1u | 3 | 0.6500877 | 17.68979 | 142677.756 | 93.96 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.5344761 | 14.54383 | 117303.944 | 99.39 |
|
||
| ^3B1u | 2 | 0.5760184 | 15.67426 | 126421.430 | 99.35 |
|
||
| ^3B1u | 3 | 0.5878355 | 15.99582 | 129014.972 | 98.96 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 0.5051669 | 13.74629 | 110871.323 | 94.90 |
|
||
| ^1B2g | 2 | 0.6775262 | 18.43642 | 148699.801 | 94.68 |
|
||
| ^1B2g | 3 | 0.7764023 | 21.12698 | 170400.609 | 95.87 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.4531387 | 12.33053 | 99452.443 | 98.90 |
|
||
| ^3B2g | 2 | 0.6705428 | 18.24640 | 147167.141 | 98.47 |
|
||
| ^3B2g | 3 | 0.7700237 | 20.95341 | 169000.675 | 98.69 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 0.5051669 | 13.74629 | 110871.323 | 94.90 |
|
||
| ^1B3g | 2 | 0.6775262 | 18.43642 | 148699.801 | 94.68 |
|
||
| ^1B3g | 3 | 0.7764023 | 21.12698 | 170400.609 | 95.87 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.4531387 | 12.33053 | 99452.443 | 98.90 |
|
||
| ^3B3g | 2 | 0.6705428 | 18.24640 | 147167.141 | 98.47 |
|
||
| ^3B3g | 3 | 0.7700237 | 20.95341 | 169000.675 | 98.69 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 0.6104384 | 16.61087 | 133975.734 | 97.51 |
|
||
| ^1Au | 2 | 0.6195404 | 16.85855 | 135973.400 | 96.59 |
|
||
| ^1Au | 3 | 0.9870656 | 26.85942 | 216635.856 | 95.44 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 0.5760189 | 15.67427 | 126421.528 | 99.35 |
|
||
| ^3Au | 2 | 0.6064447 | 16.50220 | 133099.217 | 98.98 |
|
||
| ^3Au | 3 | 0.9720378 | 26.45049 | 213337.627 | 98.50 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -108.5196795229
|
||
2 ^1Ag -108.4792245845
|
||
3 ^1Ag -108.4227061652
|
||
1 ^3Ag -108.5769319846
|
||
2 ^3Ag -108.5019877046
|
||
3 ^3Ag -108.4291947744
|
||
1 ^1B3u -108.5685674911
|
||
2 ^1B3u -108.5098988814
|
||
3 ^1B3u -108.4069028295
|
||
1 ^3B3u -108.6585747502
|
||
2 ^3B3u -108.5217753070
|
||
3 ^3B3u -108.4174184772
|
||
1 ^1B2u -108.5685674911
|
||
2 ^1B2u -108.5098988814
|
||
3 ^1B2u -108.4069028295
|
||
1 ^3B2u -108.6585747502
|
||
2 ^3B2u -108.5217753070
|
||
3 ^3B2u -108.4174184772
|
||
1 ^1B1g -108.3771831833
|
||
2 ^1B1g -108.3730495776
|
||
3 ^1B1g -108.1639097179
|
||
1 ^3B1g -108.3855155466
|
||
2 ^3B1g -108.3721404584
|
||
3 ^3B1g -108.1695261944
|
||
1 ^1B1u -108.5346896345
|
||
2 ^1B1u -108.5291506394
|
||
3 ^1B1u -108.4986033426
|
||
1 ^3B1u -108.6142149404
|
||
2 ^3B1u -108.5726726163
|
||
3 ^3B1u -108.5608555687
|
||
1 ^1B2g -108.6435241153
|
||
2 ^1B2g -108.4711648867
|
||
3 ^1B2g -108.3722887299
|
||
1 ^3B2g -108.6955523615
|
||
2 ^3B2g -108.4781482003
|
||
3 ^3B2g -108.3786672985
|
||
1 ^1B3g -108.6435241153
|
||
2 ^1B3g -108.4711648867
|
||
3 ^1B3g -108.3722887299
|
||
1 ^3B3g -108.6955523615
|
||
2 ^3B3g -108.4781482003
|
||
3 ^3B3g -108.3786672985
|
||
1 ^1Au -108.5382526727
|
||
2 ^1Au -108.5291506394
|
||
3 ^1Au -108.1616254431
|
||
1 ^3Au -108.5726721696
|
||
2 ^3Au -108.5422463786
|
||
3 ^3Au -108.1766532798
|
||
|
||
|
||
Total SCF energy: -108.7076717503
|
||
Total RSTAR energy: -109.1486910395
|
||
Total CC3 energy: -109.1626556675
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 0.6250556 | 17.00863 | 137183.836 | 93.40 |
|
||
| ^1Ag | 2 | 0.6670268 | 18.15072 | 146395.466 | 93.80 |
|
||
| ^1Ag | 3 | 0.7223565 | 19.65632 | 158538.922 | 92.57 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 0.5691214 | 15.48658 | 124907.706 | 98.59 |
|
||
| ^3Ag | 2 | 0.6446807 | 17.54265 | 141491.049 | 98.05 |
|
||
| ^3Ag | 3 | 0.7161438 | 19.48726 | 157175.387 | 97.47 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.5778786 | 15.72488 | 126829.701 | 91.80 |
|
||
| ^1B3u | 2 | 0.6357968 | 17.30091 | 139541.276 | 93.65 |
|
||
| ^1B3u | 3 | 0.7352329 | 20.00671 | 161364.977 | 95.03 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.4897401 | 13.32651 | 107485.527 | 98.51 |
|
||
| ^3B3u | 2 | 0.6246453 | 16.99746 | 137093.802 | 98.14 |
|
||
| ^3B3u | 3 | 0.7255544 | 19.74334 | 159240.793 | 98.41 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.5778786 | 15.72488 | 126829.701 | 91.80 |
|
||
| ^1B2u | 2 | 0.6357968 | 17.30091 | 139541.276 | 93.65 |
|
||
| ^1B2u | 3 | 0.7352329 | 20.00671 | 161364.977 | 95.03 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.4897401 | 13.32651 | 107485.527 | 98.51 |
|
||
| ^3B2u | 2 | 0.6246453 | 16.99746 | 137093.802 | 98.14 |
|
||
| ^3B2u | 3 | 0.7255544 | 19.74334 | 159240.793 | 98.41 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 0.7656087 | 20.83327 | 168031.689 | 95.25 |
|
||
| ^1B1g | 2 | 0.7696388 | 20.94294 | 168916.188 | 95.23 |
|
||
| ^1B1g | 3 | 0.9476212 | 25.78609 | 207978.821 | 25.55 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 0.7577675 | 20.61990 | 166310.751 | 98.57 |
|
||
| ^3B1g | 2 | 0.7707188 | 20.97233 | 169153.227 | 98.45 |
|
||
| ^3B1g | 3 | 0.9393806 | 25.56185 | 206170.202 | 0.01 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 0.6107170 | 16.61845 | 134036.882 | 94.12 |
|
||
| ^1B1u | 2 | 0.6155243 | 16.74927 | 135091.968 | 95.89 |
|
||
| ^1B1u | 3 | 0.6468747 | 17.60236 | 141972.583 | 92.02 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.5340205 | 14.53144 | 117203.947 | 99.29 |
|
||
| ^3B1u | 2 | 0.5745843 | 15.63523 | 126106.680 | 99.25 |
|
||
| ^3B1u | 3 | 0.5852276 | 15.92485 | 128442.609 | 98.69 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 0.5032252 | 13.69346 | 110445.171 | 93.67 |
|
||
| ^1B2g | 2 | 0.6760966 | 18.39753 | 148386.060 | 93.15 |
|
||
| ^1B2g | 3 | 0.7694580 | 20.93802 | 168876.502 | 94.64 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.4515745 | 12.28797 | 99109.152 | 98.65 |
|
||
| ^3B2g | 2 | 0.6694984 | 18.21798 | 146937.924 | 98.03 |
|
||
| ^3B2g | 3 | 0.7636987 | 20.78130 | 167612.489 | 98.27 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 0.5032252 | 13.69346 | 110445.171 | 93.67 |
|
||
| ^1B3g | 2 | 0.6760966 | 18.39753 | 148386.060 | 93.15 |
|
||
| ^1B3g | 3 | 0.7694580 | 20.93802 | 168876.502 | 94.64 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.4515745 | 12.28797 | 99109.152 | 98.65 |
|
||
| ^3B3g | 2 | 0.6694984 | 18.21798 | 146937.924 | 98.03 |
|
||
| ^3B3g | 3 | 0.7636987 | 20.78130 | 167612.489 | 98.27 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 0.6075372 | 16.53193 | 133339.010 | 97.18 |
|
||
| ^1Au | 2 | 0.6155246 | 16.74928 | 135092.030 | 95.89 |
|
||
| ^1Au | 3 | 0.9797528 | 26.66043 | 215030.890 | 93.59 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 0.5745933 | 15.63548 | 126108.643 | 99.25 |
|
||
| ^3Au | 2 | 0.6022886 | 16.38911 | 132187.058 | 98.75 |
|
||
| ^3Au | 3 | 0.9584730 | 26.08138 | 210360.510 | 53.86 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -108.5376001157
|
||
2 ^1Ag -108.4956288367
|
||
3 ^1Ag -108.4402991824
|
||
1 ^3Ag -108.5935342790
|
||
2 ^3Ag -108.5179750082
|
||
3 ^3Ag -108.4465119056
|
||
1 ^1B3u -108.5847770243
|
||
2 ^1B3u -108.5268588267
|
||
3 ^1B3u -108.4274227269
|
||
1 ^3B3u -108.6729155680
|
||
2 ^3B3u -108.5380103371
|
||
3 ^3B3u -108.4371012201
|
||
1 ^1B2u -108.5847770243
|
||
2 ^1B2u -108.5268588267
|
||
3 ^1B2u -108.4274227269
|
||
1 ^3B2u -108.6729155680
|
||
2 ^3B2u -108.5380103371
|
||
3 ^3B2u -108.4371012201
|
||
1 ^1B1g -108.3970469514
|
||
2 ^1B1g -108.3930168796
|
||
3 ^1B1g -108.2150344254
|
||
1 ^3B1g -108.4048881246
|
||
2 ^3B1g -108.3919368488
|
||
3 ^3B1g -108.2232751014
|
||
1 ^1B1u -108.5519386928
|
||
2 ^1B1u -108.5471313664
|
||
3 ^1B1u -108.5157809745
|
||
1 ^3B1u -108.6286351881
|
||
2 ^3B1u -108.5880713488
|
||
3 ^3B1u -108.5774280767
|
||
1 ^1B2g -108.6594304356
|
||
2 ^1B2g -108.4865590265
|
||
3 ^1B2g -108.3931977027
|
||
1 ^3B2g -108.7110811415
|
||
2 ^3B2g -108.4931572198
|
||
3 ^3B2g -108.3989569689
|
||
1 ^1B3g -108.6594304356
|
||
2 ^1B3g -108.4865590265
|
||
3 ^1B3g -108.3931977027
|
||
1 ^3B3g -108.7110811415
|
||
2 ^3B3g -108.4931572198
|
||
3 ^3B3g -108.3989569689
|
||
1 ^1Au -108.5551184300
|
||
2 ^1Au -108.5471310843
|
||
3 ^1Au -108.1829028359
|
||
1 ^3Au -108.5880624085
|
||
2 ^3Au -108.5603671094
|
||
3 ^3Au -108.2041826534
|
||
|
||
1 a.u. = 27.21138 eV.
|
||
1 a.u. = 219474.62934 cm-1.
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* END OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
CPU and wall time for CC : 70785.175 17887.528
|
||
|
||
|
||
Date and time (Linux) : Fri Jan 24 12:42:46 2020
|
||
Host name : nazare116
|
||
|
||
|
||
.-------------------------------------.
|
||
| End of Coupled Cluster Section (CC) |
|
||
`-------------------------------------'
|
||
|
||
Total CPU time used in DALTON: 19 hours 39 minutes 50 seconds
|
||
Total wall time used in DALTON: 4 hours 58 minutes 9 seconds
|
||
|
||
|
||
Date and time (Linux) : Fri Jan 24 12:42:46 2020
|
||
Host name : nazare116
|