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BSE-PES/Data/diatomics/F2/DZ/f2_f2-24.out
Pierre-Francois Loos 1f055f22a6 data
2020-01-30 22:41:00 +01:00

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************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
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)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
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)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
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)
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)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
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)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
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)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Wed Oct 9 09:47:54 2019
Host name : nazare077.cluster
* Work memory size : 6400000000 = 47.684 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/F2/DZ
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.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-pVDZ
N2/Scan
Dalton Run w/o symmetry
AtomTypes=1 Charge=0 Cartesian
Charge=9.0 Atoms=2
F 0.0000000 0.0000000000 0.000
F 0.00000000 0.0000000000 2.400
*******************************************************************
*********** Output from DALTON general input processing ***********
*******************************************************************
--------------------------------------------------------------------------------
Overall default print level: 0
Print level for DALTON.STAT: 1
HERMIT 1- and 2-electron integral sections will be executed
"Old" integral transformation used (limited to max 255 basis functions)
Wave function sections will be executed (SIRIUS module)
--------------------------------------------------------------------------------
****************************************************************************
*************** Output of molecule and basis set information ***************
****************************************************************************
The two title cards from your ".mol" input:
------------------------------------------------------------------------
1: N2/Scan
2: Dalton Run w/o symmetry
------------------------------------------------------------------------
Atomic type no. 1
--------------------
Nuclear charge: 9.00000
Number of symmetry independent centers: 2
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 9 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVDZ"
SYMADD: Requested addition of symmetry
--------------------------------------
Symmetry test threshold: 5.00E-06
@ The molecule is centered at center of mass and rotated
@ so principal axes of inertia are along coordinate axes.
Symmetry class found: D(oo,h)
Symmetry Independent Centres
----------------------------
9 : 0.00000000 0.00000000 1.20000000 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
---------------
F _1 18.998403
F _2 18.998403
Total mass: 37.996806 amu
Natural abundance: 100.000 %
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-pVDZ" from the basis set library.
label atoms charge prim cont basis
----------------------------------------------------------------------
F 2 9.0000 27 15 [9s4p1d|3s2p1d]
----------------------------------------------------------------------
total: 2 18.0000 54 30
----------------------------------------------------------------------
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
F / 1 : 1 x 0.0000000000 2 y 0.0000000000 3 z 1.2000000000
F / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -1.2000000000
Symmetry Coordinates
--------------------
Number of coordinates in each symmetry: 1 1 1 0 1 1 1 0
Symmetry Ag ( 1)
1 F z [ 3 - 6 ]/2
Symmetry B3u ( 2)
2 F x [ 1 + 4 ]/2
Symmetry B2u ( 3)
3 F y [ 2 + 5 ]/2
Symmetry B1u ( 5)
4 F z [ 3 + 6 ]/2
Symmetry B2g ( 6)
5 F x [ 1 - 4 ]/2
Symmetry B3g ( 7)
6 F y [ 2 - 5 ]/2
Interatomic separations (in Angstrom):
--------------------------------------
F _1 F _2
------ ------
F _1: 0.000000
F _2: 1.270025 0.000000
Max interatomic separation is 1.2700 Angstrom ( 2.4000 Bohr)
between atoms 2 and 1, "F _2" and "F _1".
Min YX interatomic separation is 1.2700 Angstrom ( 2.4000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: F _2 F _1 1.270025
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 15.321873 0.000000 1.000000 0.000000
IC 15.321873 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 32984.15 MHz ( 1.100233 cm-1)
@ Nuclear repulsion energy : 33.750000000000 Hartree
Symmetry Orbitals
-----------------
Number of orbitals in each symmetry: 8 3 3 1 8 3 3 1
Symmetry Ag ( 1)
1 F s 1 + 2
2 F s 3 + 4
3 F s 5 + 6
4 F pz 11 - 12
5 F pz 17 - 18
6 F dxx 19 + 20
7 F dyy 25 + 26
8 F dzz 29 + 30
Symmetry B3u( 2)
9 F px 7 + 8
10 F px 13 + 14
11 F dxz 23 - 24
Symmetry B2u( 3)
12 F py 9 + 10
13 F py 15 + 16
14 F dyz 27 - 28
Symmetry B1g( 4)
15 F dxy 21 + 22
Symmetry B1u( 5)
16 F s 1 - 2
17 F s 3 - 4
18 F s 5 - 6
19 F pz 11 + 12
20 F pz 17 + 18
21 F dxx 19 - 20
22 F dyy 25 - 26
23 F dzz 29 - 30
Symmetry B2g( 6)
24 F px 7 - 8
25 F px 13 - 14
26 F dxz 23 + 24
Symmetry B3g( 7)
27 F py 9 - 10
28 F py 15 - 16
29 F dyz 27 + 28
Symmetry Au ( 8)
30 F dxy 21 - 22
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
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 15467 ( 14.3% )
HERMIT - Megabytes written: 0.179
Total CPU time used in HERMIT: 0.05 seconds
Total wall time used in HERMIT: 0.02 seconds
.----------------------------------.
| End of Integral Section (HERMIT) |
`----------------------------------'
.--------------------------------------------.
| Starting in Wave Function Section (SIRIUS) |
`--------------------------------------------'
NCCEXCI for singlet: 3 3 3 3 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
-26.387861 -1.867184 -0.781618
Huckel EHT eigenvalues for symmetry : 2
-0.820906
Huckel EHT eigenvalues for symmetry : 3
-0.820906
Huckel EHT eigenvalues for symmetry : 5
-26.388667 -1.420117 -0.524952
Huckel EHT eigenvalues for symmetry : 6
-0.639094
Huckel EHT eigenvalues for symmetry : 7
-0.639094
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 09:47:54 2019
Host name : nazare077.cluster
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 18
@ 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 30 | 8 3 3 1 8 3 3 1
@ Number of basis functions 30 | 8 3 3 1 8 3 3 1
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 9 | 3 1 1 0 2 1 1 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 18 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
@ 1 -198.536701932 2.22D+00 -1.99D+02 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 2.002544
@ MULPOP F _1 -0.00; F _2 -0.00;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -198.676758305 4.07D-01 -1.40D-01 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.996524
@ MULPOP F _1 -0.00; F _2 -0.00;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -198.683816645 1.05D-01 -7.06D-03 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.999696
@ MULPOP F _1 0.00; F _2 0.00;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -198.684455908 3.14D-02 -6.39D-04 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.998583
@ MULPOP F _1 -0.00; F _2 -0.00;
4 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 5 -198.684510585 4.46D-03 -5.47D-05 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.998814
@ MULPOP F _1 -0.00; F _2 -0.00;
-----------------------------------------------------------------------------
@ 6 -198.684511716 3.89D-04 -1.13D-06 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.998789
@ MULPOP F _1 0.00; F _2 0.00;
-----------------------------------------------------------------------------
@ 7 -198.684511726 3.43D-05 -1.01D-08 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.998790
@ MULPOP F _1 -0.00; F _2 -0.00;
-----------------------------------------------------------------------------
@ 8 -198.684511726 2.75D-06 -7.97D-11 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.998790
@ MULPOP F _1 -0.00; F _2 -0.00;
-----------------------------------------------------------------------------
@ 9 -198.684511726 3.73D-07 -4.55D-13 3 1 1 0 2 1 1 0
@ *** DIIS converged in 9 iterations !
@ Converged SCF energy, gradient: -198.684511726480 3.73D-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 : 18
Orbital occupations : 3 1 1 0 2 1 1 0
Sym Hartree-Fock orbital energies
1 Ag -26.41610521 -1.85882363 -0.80193964 1.48467363 1.68687013
3.52620822 3.83113977 7.46895499
2 B3u -0.84409123 1.33300408 3.49156381
3 B2u -0.84409123 1.33300408 3.49156381
4 B1g 3.83113977
5 B1u -26.41574291 -1.45647996 0.23290090 1.31443663 2.22249944
3.95886019 5.32894053 8.13793126
6 B2g -0.63047452 1.49383219 4.39318951
7 B3g -0.63047452 1.49383219 4.39318951
8 Au 3.95886019
E(LUMO) : 0.23290090 au (symmetry 5)
- E(HOMO) : -0.63047452 au (symmetry 7)
------------------------------------------
gap : 0.86337542 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.021 0.005
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep Ag in D2h )
@ Total charge of molecule: 0
@ Final HF energy: -198.684511726480
@ Nuclear repulsion: 33.750000000000
@ Electronic energy: -232.434511726480
@ Final gradient norm: 0.000000372622
Date and time (Linux) : Wed Oct 9 09:47:54 2019
Host name : nazare077.cluster
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 9Oct19 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (Ag )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :s 0.7074 -0.0027 0.0017 -0.2887 -0.2453 0.0882 -0.0000
2 F :s 0.0025 0.6485 0.2037 -1.2881 -1.0397 0.5224 -0.0000
3 F :s -0.0005 -0.0474 0.0877 1.7100 1.1583 -0.3377 0.0000
4 F :pz -0.0013 -0.1475 0.6601 -0.5829 0.7743 -0.3337 -0.0000
5 F :pz 0.0010 0.0289 -0.0281 0.7549 -0.9210 0.2900 0.0000
6 F :dxx -0.0004 -0.0026 0.0036 -0.0768 -0.0313 0.1553 -0.3520
7 F :dyy -0.0004 -0.0026 0.0036 -0.0768 -0.0313 0.1553 0.3520
8 F :dzz -0.0006 0.0135 -0.0242 -0.0698 -0.1570 -0.3966 -0.0000
Orbital 8
1 F :s 0.3713
2 F :s 2.7879
3 F :s -0.8578
4 F :pz 0.0434
5 F :pz -0.0545
6 F :dxx -0.5948
7 F :dyy -0.5948
8 F :dzz -0.5010
Molecular orbitals for symmetry species 2 (B3u)
------------------------------------------------
Orbital 1 2 3
1 F :px 0.6762 -0.9575 -0.0059
2 F :px -0.0183 1.0716 0.0699
3 F :dxz -0.0173 -0.0023 0.6844
Molecular orbitals for symmetry species 3 (B2u)
------------------------------------------------
Orbital 1 2 3
1 F :py 0.6762 -0.9575 -0.0059
2 F :py -0.0183 1.0716 0.0699
3 F :dyz -0.0173 -0.0023 0.6844
Molecular orbitals for symmetry species 4 (B1g)
------------------------------------------------
Orbital 1
1 F :dxy 0.7040
Molecular orbitals for symmetry species 5 (B1u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :s 0.7075 0.0019 0.0007 0.0373 0.5413 0.0000 -0.2243
2 F :s 0.0024 0.7287 -0.2832 0.2973 2.0991 0.0000 -0.6919
3 F :s -0.0017 0.0375 -0.3228 0.2613 -3.7475 -0.0000 1.7413
4 F :pz -0.0010 0.1169 0.7241 0.8920 -0.1749 -0.0000 -0.0421
5 F :pz 0.0015 -0.0302 0.3597 -1.6057 1.3000 0.0000 -0.8432
6 F :dxx -0.0003 0.0005 -0.0015 0.0092 0.0855 0.3551 -0.2930
7 F :dyy -0.0003 0.0005 -0.0015 0.0092 0.0855 -0.3551 -0.2930
8 F :dzz -0.0005 -0.0043 0.0100 0.0302 0.1323 0.0000 0.4481
Orbital 8
1 F :s 0.3063
2 F :s 2.6224
3 F :s -0.0310
4 F :pz 0.0585
5 F :pz -0.4352
6 F :dxx -0.6090
7 F :dyy -0.6090
8 F :dzz -0.6072
Molecular orbitals for symmetry species 6 (B2g)
------------------------------------------------
Orbital 1 2 3
1 F :px 0.7525 -0.9127 0.0849
2 F :px 0.0182 1.3712 -0.2187
3 F :dxz 0.0003 0.0279 0.7422
Molecular orbitals for symmetry species 7 (B3g)
------------------------------------------------
Orbital 1 2 3
1 F :py 0.7525 -0.9127 0.0849
2 F :py 0.0182 1.3712 -0.2187
3 F :dyz 0.0003 0.0279 0.7422
Molecular orbitals for symmetry species 8 (Au )
------------------------------------------------
Orbital 1
1 F :dxy 0.7103
Total CPU time used in SIRIUS : 0.05 seconds
Total wall time used in SIRIUS : 0.01 seconds
Date and time (Linux) : Wed Oct 9 09:47:54 2019
Host name : nazare077.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 35
Number of t2 amplitudes : 2582
Total number of amplitudes in ccsd : 2617
Iter. 1: Coupled cluster MP2 energy : -199.0748966173719339
Iter. 1: Coupled cluster CC2 energy : -199.0749046365614561
Iter. 2: Coupled cluster CC2 energy : -199.0779440597087842
Iter. 3: Coupled cluster CC2 energy : -199.0782759605620527
Iter. 4: Coupled cluster CC2 energy : -199.0782703913207570
Iter. 5: Coupled cluster CC2 energy : -199.0782700179952940
Iter. 6: Coupled cluster CC2 energy : -199.0782708778866379
Iter. 7: Coupled cluster CC2 energy : -199.0782708872763465
CC2 energy converged to within 0.10D-07 is -199.078270887276
Final 2-norm of the CC vector function: 4.68620449D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -198.6845117265
Total MP2 energy: -199.0748966174
Total CC2 energy: -199.0782708873
+--------------------------------------------+
! 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: 2617
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 26
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no.818
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.0920818045 29.7170575698
2 1.5569091095 42.3656519575
3 1.5902233543 43.2721786738
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -197.986189082817134
@@ 1 2 -197.521361777818271
@@ 1 3 -197.488047532967357
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 29.7171 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1004 %
Double Excitation Contribution : 5.8996 %
||T1||/||T2|| : 3.9938
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 2 | 26 | | 0.963082 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 3 2 | 13 7 | 1358 | 0.098473 |
| 5 5 1 1 | 1 1 3 3 | 13 13 | 1364 | 0.138196 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.194011
Printed all double excitations greater than 0.048578
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 42.3657 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0945 %
Double Excitation Contribution : 1.9055 %
||T1||/||T2|| : 7.1750
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 16 | | 0.319407 |
| 3 3 | 1 1 | 18 | | -0.319407 |
| 6 6 | 1 1 | 32 | | 0.623243 |
| 7 7 | 1 1 | 34 | | -0.623243 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | 0.054751 |
| 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | -0.054751 |
| 6 5 2 1 | 1 1 1 3 | 19 13 | 1457 | 0.041819 |
| 7 5 3 1 | 1 1 1 3 | 21 13 | 1496 | -0.041819 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9952
Printed all single excitations greater than 0.198085
Printed all double excitations greater than 0.027608
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 43.2722 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1299 %
Double Excitation Contribution : 7.8701 %
||T1||/||T2|| : 3.4214
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 16 | | 0.471148 |
| 3 3 | 1 1 | 18 | | 0.471148 |
| 6 6 | 1 1 | 32 | | -0.487706 |
| 7 7 | 1 1 | 34 | | -0.487706 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 3 | 19 13 | 1457 | -0.090436 |
| 7 5 3 1 | 1 1 1 3 | 21 13 | 1496 | -0.090436 |
| 2 5 6 1 | 1 1 1 3 | 33 13 | 1814 | 0.116971 |
| 3 5 7 1 | 1 1 1 3 | 35 13 | 1881 | 0.116971 |
| 3 2 7 6 | 1 1 1 1 | 35 33 | 1901 | -0.083037 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9850
Printed all single excitations greater than 0.191969
Printed all double excitations greater than 0.056107
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 5199
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 26
Start vector guessed from diagonal
... selected element no. 32
Start vector guessed from diagonal
... selected element no. 34
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.9913864184 26.9769967325
2 1.3988257499 38.0639849232
3 1.4822500328 40.3340751383
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.086884468845312
@@ 1 2 -197.679445137381578
@@ 1 3 -197.596020854454764
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 26.9770 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0421 %
Double Excitation Contribution (+/-): 0.2145 % / 0.7434 %
||T1||/||T2|| : 10.1684
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 2 | 26 | | 0.984213 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 3 2 | 13 7 | (-) 1358 | 0.038816 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9850
Printed all single excitations greater than 0.199040
Printed all double excitations greater than 0.019574
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 38.0640 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.8154 %
Double Excitation Contribution (+/-): 0.0648 % / 0.1197 %
||T1||/||T2|| : 23.2553
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 16 | | -0.468944 |
| 3 3 | 1 1 | 18 | | -0.468944 |
| 6 6 | 1 1 | 32 | | -0.506887 |
| 7 7 | 1 1 | 34 | | -0.506887 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1457 | 0.008695 |
| 7 5 3 1 | 1 1 1 3 | 21 13 | (-) 1496 | 0.008695 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.199815
Printed all double excitations greater than 0.008592
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 40.3341 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.7623 %
Double Excitation Contribution (+/-): 0.0581 % / 0.1797 %
||T1||/||T2|| : 20.4864
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 16 | | 0.457157 |
| 3 3 | 1 1 | 18 | | -0.457157 |
| 6 6 | 1 1 | 32 | | 0.538226 |
| 7 7 | 1 1 | 34 | | -0.538226 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 34 32 | (-) 593 | -0.009852 |
| 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1457 | -0.010486 |
| 7 5 3 1 | 1 1 1 3 | 21 13 | (-) 1496 | 0.010486 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9988
Printed all single excitations greater than 0.199762
Printed all double excitations greater than 0.009751
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2254
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 17
Start vector guessed from diagonal
... selected element no. 18
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2700874454 7.3494532460
2 1.3577428223 36.9460615954
3 1.6620099608 45.2255916039
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -198.808183441915673
@@ 2 2 -197.720528064996671
@@ 2 3 -197.416260926484796
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3495 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9333 %
Double Excitation Contribution : 3.0667 %
||T1||/||T2|| : 5.6221
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 17 | | 0.978910 |
+-----------------------------------------------------------------------------+
| 2 5 5 1 | 1 4 2 2 | 16 10 | 1327 | -0.038265 |
| 1 5 6 1 | 5 4 1 2 | 22 10 | 1333 | 0.108984 |
| 1 5 6 1 | 2 5 1 2 | 19 11 | 1353 | -0.043110 |
| 1 5 6 1 | 4 5 1 2 | 21 11 | 1355 | -0.041570 |
| 4 5 7 1 | 1 4 1 2 | 23 10 | 1334 | 0.036279 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9882
Printed all single excitations greater than 0.196909
Printed all double excitations greater than 0.035024
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 36.9461 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3792 %
Double Excitation Contribution : 4.6208 %
||T1||/||T2|| : 4.5433
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 2 1 | 18 | | 0.966882 |
+-----------------------------------------------------------------------------+
| 5 5 6 5 | 1 1 1 2 | 17 26 | 592 | 0.047513 |
| 5 5 2 1 | 6 6 1 2 | 12 12 | 1369 | 0.090799 |
| 5 5 2 1 | 3 1 1 3 | 9 13 | 1389 | -0.043174 |
| 6 1 1 5 | 2 1 2 2 | 4 28 | 1729 | 0.086504 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.195325
Printed all double excitations greater than 0.042992
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 45.2256 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5153 %
Double Excitation Contribution : 2.4847 %
||T1||/||T2|| : 6.2647
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 | 5 | | -0.985883 |
+-----------------------------------------------------------------------------+
| 2 5 5 1 | 1 2 2 2 | 16 8 | 1281 | -0.032051 |
| 1 5 6 1 | 2 1 1 2 | 19 7 | 1261 | 0.085403 |
| 6 1 1 5 | 1 3 1 1 | 1 25 | 1657 | -0.063384 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9921
Printed all single excitations greater than 0.197500
Printed all double excitations greater than 0.031526
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 4485
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 17
Start vector guessed from diagonal
... selected element no. 18
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2126599890 5.7867726655
2 1.3288575975 36.1600546472
3 1.6374696638 44.5578161528
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -198.865610898322217
@@ 2 2 -197.749413289729574
@@ 2 3 -197.440801223513233
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7868 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1160 %
Double Excitation Contribution (+/-): 0.2195 % / 0.6645 %
||T1||/||T2|| : 10.5889
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 17 | | 0.988754 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 1 1 1 2 | 1 26 | (+) 576 | 0.020472 |
| 8 4 5 2 | 1 1 2 1 | 9 7 | (+) 892 | 0.019178 |
| 1 5 6 1 | 5 4 1 2 | 22 10 | (-) 1333 | -0.046786 |
| 1 5 6 1 | 2 5 1 2 | 19 11 | (-) 1353 | 0.026271 |
| 1 5 6 1 | 4 5 1 2 | 21 11 | (-) 1355 | 0.020411 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9908
Printed all single excitations greater than 0.199114
Printed all double excitations greater than 0.018804
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 36.1601 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5159 %
Double Excitation Contribution (+/-): 0.4859 % / 0.9982 %
||T1||/||T2|| : 8.1475
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 2 1 | 18 | | 0.969319 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 6 6 1 2 | 12 12 | (+) 1369 | 0.044014 |
| 5 5 2 1 | 6 6 1 2 | 12 12 | (-) 1369 | -0.042195 |
| 6 1 1 5 | 2 1 2 2 | 4 28 | (-) 1729 | -0.038906 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9720
Printed all single excitations greater than 0.198510
Printed all double excitations greater than 0.024365
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 44.5578 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1548 %
Double Excitation Contribution (+/-): 0.2398 % / 0.6054 %
||T1||/||T2|| : 10.8314
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 | 5 | | 0.967384 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 3 3 2 | 5 8 | (+) 166 | -0.022604 |
| 1 1 2 1 | 5 3 1 2 | 11 8 | (+) 172 | -0.019444 |
| 1 5 6 1 | 2 1 1 2 | 19 7 | (-) 1261 | 0.035402 |
| 6 1 1 5 | 1 3 1 1 | 1 25 | (-) 1657 | -0.027662 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9689
Printed all single excitations greater than 0.199153
Printed all double excitations greater than 0.018387
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2254
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 18
Start vector guessed from diagonal
... selected element no. 19
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2700874454 7.3494532460
2 1.3577428223 36.9460615954
3 1.6620099608 45.2255916039
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -198.808183441915673
@@ 3 2 -197.720528064996671
@@ 3 3 -197.416260926484796
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3495 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9333 %
Double Excitation Contribution : 3.0667 %
||T1||/||T2|| : 5.6221
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 18 | | 0.978910 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 2 6 3 2 | 6 12 | 1363 | -0.038265 |
| 5 5 3 1 | 5 6 1 2 | 12 12 | 1369 | 0.108984 |
| 5 5 3 1 | 6 6 1 2 | 13 12 | 1370 | 0.036279 |
| 5 5 3 1 | 2 1 1 3 | 9 13 | 1389 | -0.041570 |
| 5 5 3 1 | 4 1 1 3 | 11 13 | 1391 | -0.043110 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9882
Printed all single excitations greater than 0.196909
Printed all double excitations greater than 0.035024
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 36.9461 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3792 %
Double Excitation Contribution : 4.6208 %
||T1||/||T2|| : 4.5433
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 2 1 | 19 | | 0.966882 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 1 3 1 2 | 8 28 | 629 | 0.047513 |
| 7 5 1 1 | 2 2 1 3 | 2 14 | 1405 | 0.090799 |
| 7 5 1 1 | 1 3 1 3 | 1 15 | 1427 | -0.043174 |
| 3 1 5 5 | 2 2 2 2 | 17 29 | 1765 | 0.086504 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.195325
Printed all double excitations greater than 0.042992
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 45.2256 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5153 %
Double Excitation Contribution : 2.4847 %
||T1||/||T2|| : 6.2647
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 | 5 | | -0.985883 |
+-----------------------------------------------------------------------------+
| 4 5 6 1 | 1 2 1 2 | 18 8 | 1283 | -0.032051 |
| 1 5 7 1 | 1 1 1 2 | 19 7 | 1261 | 0.085403 |
| 7 1 1 5 | 1 3 1 1 | 1 25 | 1657 | -0.063384 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9921
Printed all single excitations greater than 0.197500
Printed all double excitations greater than 0.031526
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 4485
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 18
Start vector guessed from diagonal
... selected element no. 19
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2126599890 5.7867726655
2 1.3288575975 36.1600546472
3 1.6374696638 44.5578161528
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -198.865610898322217
@@ 3 2 -197.749413289729546
@@ 3 3 -197.440801223513233
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7868 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1160 %
Double Excitation Contribution (+/-): 0.2195 % / 0.6645 %
||T1||/||T2|| : 10.5889
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 18 | | 0.988754 |
+-----------------------------------------------------------------------------+
| 7 5 5 5 | 1 2 2 2 | 15 27 | (+) 613 | 0.020472 |
| 4 1 1 2 | 1 5 2 1 | 2 11 | (+) 937 | 0.019178 |
| 5 5 3 1 | 5 6 1 2 | 12 12 | (-) 1369 | -0.046786 |
| 5 5 3 1 | 2 1 1 3 | 9 13 | (-) 1389 | 0.020411 |
| 5 5 3 1 | 4 1 1 3 | 11 13 | (-) 1391 | 0.026271 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9908
Printed all single excitations greater than 0.199114
Printed all double excitations greater than 0.018804
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 36.1601 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5159 %
Double Excitation Contribution (+/-): 0.4859 % / 0.9982 %
||T1||/||T2|| : 8.1475
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 2 1 | 19 | | 0.969319 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 2 2 1 3 | 2 14 | (+) 1405 | 0.044014 |
| 7 5 1 1 | 2 2 1 3 | 2 14 | (-) 1405 | -0.042195 |
| 3 1 5 5 | 2 2 2 2 | 17 29 | (-) 1765 | -0.038906 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9720
Printed all single excitations greater than 0.198510
Printed all double excitations greater than 0.024365
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 44.5578 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1548 %
Double Excitation Contribution (+/-): 0.2398 % / 0.6054 %
||T1||/||T2|| : 10.8314
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 | 5 | | 0.967384 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 3 3 2 | 5 8 | (+) 166 | -0.022604 |
| 7 1 5 1 | 1 3 1 2 | 13 8 | (+) 174 | -0.019444 |
| 1 5 7 1 | 1 1 1 2 | 19 7 | (-) 1261 | 0.035402 |
| 7 1 1 5 | 1 3 1 1 | 1 25 | (-) 1657 | -0.027662 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9689
Printed all single excitations greater than 0.199153
Printed all double excitations greater than 0.018387
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1994
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.421
Start vector guessed from diagonal
... selected element no. 12
Start vector guessed from diagonal
... selected element no. 10
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.5425173539 41.9740323673
2 1.5569096102 42.3656655839
3 1.5971362639 43.4602885124
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -197.535753533383030
@@ 4 2 -197.521361277056087
@@ 4 3 -197.481134623386311
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 41.9740 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0260 %
Double Excitation Contribution : 0.9740 %
||T1||/||T2|| : 10.0829
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 | 6 | | -0.393966 |
| 3 2 | 1 1 | 4 | | 0.393966 |
| 6 7 | 1 1 | 12 | | -0.583018 |
| 7 6 | 1 1 | 10 | | 0.583018 |
+-----------------------------------------------------------------------------+
| 7 5 2 1 | 1 4 1 2 | 4 10 | 1634 | 0.031386 |
| 3 5 6 1 | 2 3 1 3 | 11 15 | 1706 | -0.031386 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9961
Printed all single excitations greater than 0.199024
Printed all double excitations greater than 0.019739
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 42.3657 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4070 %
Double Excitation Contribution : 2.5930 %
||T1||/||T2|| : 6.1291
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 | 6 | | 0.318306 |
| 3 2 | 1 1 | 4 | | 0.318306 |
| 6 7 | 1 1 | 12 | | 0.621045 |
| 7 6 | 1 1 | 10 | | 0.621045 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 17 18 | 408 | 0.109116 |
| 7 5 2 1 | 1 4 1 2 | 4 10 | 1634 | 0.041667 |
| 3 5 6 1 | 2 3 1 3 | 11 15 | 1706 | 0.041667 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9947
Printed all single excitations greater than 0.197390
Printed all double excitations greater than 0.032205
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 43.4603 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3924 %
Double Excitation Contribution : 7.6076 %
||T1||/||T2|| : 3.4849
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 | 6 | | -0.616013 |
| 3 2 | 1 1 | 4 | | -0.616013 |
| 6 7 | 1 1 | 12 | | 0.287165 |
| 7 6 | 1 1 | 10 | | 0.287165 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 17 18 | 408 | 0.067358 |
| 7 5 2 1 | 1 4 1 2 | 4 10 | 1634 | 0.081084 |
| 3 5 6 1 | 2 3 1 3 | 11 15 | 1706 | 0.081084 |
| 6 1 3 5 | 1 5 1 2 | 6 32 | 1922 | -0.115500 |
| 2 1 7 5 | 1 4 1 1 | 12 26 | 1850 | -0.115500 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9840
Printed all single excitations greater than 0.192242
Printed all double excitations greater than 0.055164
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3975
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no. 12
Start vector guessed from diagonal
... selected element no. 10
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.4822508889 40.3340984343
2 1.5417884000 41.9541965237
3 1.5940809631 43.3771495492
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -197.596019998342911
@@ 4 2 -197.536482487244541
@@ 4 3 -197.484189924158926
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 40.3341 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.7623 %
Double Excitation Contribution (+/-): 0.0580 % / 0.1796 %
||T1||/||T2|| : 20.4874
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 | 6 | | 0.457155 |
| 3 2 | 1 1 | 4 | | 0.457155 |
| 6 7 | 1 1 | 12 | | 0.538228 |
| 7 6 | 1 1 | 10 | | 0.538228 |
+-----------------------------------------------------------------------------+
| 7 5 2 1 | 1 4 1 2 | 4 10 | (-) 1634 | -0.010484 |
| 3 5 6 1 | 2 3 1 3 | 11 15 | (-) 1706 | -0.010484 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9988
Printed all single excitations greater than 0.199762
Printed all double excitations greater than 0.009750
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 41.9542 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4109 %
Double Excitation Contribution (+/-): 0.0972 % / 0.4919 %
||T1||/||T2|| : 12.9907
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 | 6 | | 0.390528 |
| 3 2 | 1 1 | 4 | | -0.390528 |
| 6 7 | 1 1 | 12 | | 0.586966 |
| 7 6 | 1 1 | 10 | | -0.586966 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 17 18 | (-) 408 | -0.047273 |
| 7 5 2 1 | 1 4 1 2 | 4 10 | (-) 1634 | 0.016030 |
| 3 5 6 1 | 2 3 1 3 | 11 15 | (-) 1706 | -0.016030 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9984
Printed all single excitations greater than 0.199410
Printed all double excitations greater than 0.015350
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 43.3771 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6246 %
Double Excitation Contribution (+/-): 1.3870 % / 1.9884 %
||T1||/||T2|| : 5.3503
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 | 6 | | -0.532737 |
| 3 2 | 1 1 | 4 | | -0.532737 |
| 6 7 | 1 1 | 12 | | 0.446359 |
| 7 6 | 1 1 | 10 | | 0.446359 |
+-----------------------------------------------------------------------------+
| 8 2 6 1 | 1 1 1 3 | 17 5 | (+) 109 | 0.055927 |
| 3 5 1 6 | 1 2 3 1 | 5 18 | (+) 396 | 0.055927 |
| 7 5 2 1 | 1 4 1 2 | 4 10 | (+) 1634 | 0.043222 |
| 7 5 2 1 | 1 4 1 2 | 4 10 | (-) 1634 | -0.045838 |
| 3 5 6 1 | 2 3 1 3 | 11 15 | (+) 1706 | 0.043222 |
| 3 5 6 1 | 2 3 1 3 | 11 15 | (-) 1706 | -0.045838 |
| 6 1 3 5 | 1 5 1 2 | 6 32 | (-) 1922 | 0.059911 |
| 2 1 7 5 | 1 4 1 1 | 12 26 | (-) 1850 | 0.059911 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9937
Printed all single excitations greater than 0.196596
Printed all double excitations greater than 0.036745
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2523
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 13
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7034429121 19.1416553518
2 1.3912251767 37.8571628053
3 1.4105263582 38.3823746706
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.374827975145251
@@ 5 2 -197.687045710591377
@@ 5 3 -197.667744529100105
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.1417 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2654 %
Double Excitation Contribution : 2.7346 %
||T1||/||T2|| : 5.9640
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 13 | | 0.956565 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 2 3 3 3 | 14 13 | 446 | 0.100418 |
| 5 1 1 1 | 1 4 3 3 | 13 14 | 481 | 0.035188 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9625
Printed all single excitations greater than 0.197246
Printed all double excitations greater than 0.033073
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 37.8572 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7879 %
Double Excitation Contribution : 3.2121 %
||T1||/||T2|| : 5.4893
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 33 | | 0.693490 |
| 3 7 | 1 1 | 35 | | -0.693490 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 4 3 1 3 | 4 13 | 436 | 0.069983 |
| 5 1 1 1 | 6 3 1 3 | 6 13 | 438 | -0.069983 |
| 6 1 2 1 | 2 3 1 3 | 20 13 | 452 | -0.049926 |
| 7 1 3 1 | 2 3 1 3 | 22 13 | 454 | 0.049926 |
| 6 6 2 6 | 2 1 1 1 | 20 32 | 1136 | -0.045936 |
| 6 7 2 7 | 2 1 1 1 | 20 34 | 1208 | 0.045936 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9904
Printed all single excitations greater than 0.196762
Printed all double excitations greater than 0.035845
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 38.3824 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0106 %
Double Excitation Contribution : 7.9894 %
||T1||/||T2|| : 3.3936
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 33 | | -0.371136 |
| 3 7 | 1 1 | 35 | | -0.371136 |
| 5 1 | 1 2 | 7 | | 0.789179 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 2 3 3 3 | 14 13 | 446 | 0.164315 |
| 2 1 5 2 | 2 1 2 1 | 17 7 | 1415 | -0.103535 |
| 4 1 6 3 | 1 1 1 1 | 18 8 | 1968 | -0.103535 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9730
Printed all single excitations greater than 0.191844
Printed all double excitations greater than 0.056531
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 5010
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 13
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4183966387 11.3851516866
2 1.2673281954 34.4857544447
3 1.3435104516 36.5587790880
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.659874248620156
@@ 5 2 -197.810942691892478
@@ 5 3 -197.734760435696415
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.3852 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5840 %
Double Excitation Contribution (+/-): 0.1125 % / 0.3035 %
||T1||/||T2|| : 15.4716
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 13 | | 0.988940 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 6 2 1 2 | 6 7 | (-) 222 | 0.013955 |
| 5 1 1 1 | 1 3 1 3 | 1 13 | (-) 433 | 0.013545 |
| 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 446 | 0.015742 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9893
Printed all single excitations greater than 0.199584
Printed all double excitations greater than 0.012900
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 34.4858 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2714 %
Double Excitation Contribution (+/-): 0.2531 % / 0.4755 %
||T1||/||T2|| : 11.6725
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 33 | | -0.599597 |
| 3 7 | 1 1 | 35 | | -0.599597 |
| 5 1 | 1 2 | 7 | | -0.423438 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 4 3 1 3 | 4 13 | (-) 436 | -0.025834 |
| 5 1 1 1 | 6 3 1 3 | 6 13 | (-) 438 | -0.025834 |
| 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 446 | -0.017232 |
| 6 1 1 2 | 1 1 3 1 | 5 7 | (+) 1403 | 0.021467 |
| 7 1 1 3 | 1 1 3 1 | 5 8 | (+) 1955 | 0.021467 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9492
Printed all single excitations greater than 0.199270
Printed all double excitations greater than 0.017072
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 36.5588 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9699 %
Double Excitation Contribution (+/-): 0.3985 % / 0.6316 %
||T1||/||T2|| : 9.8019
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 33 | | -0.693550 |
| 3 7 | 1 1 | 35 | | 0.693550 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 4 3 1 3 | 4 13 | (-) 436 | -0.031704 |
| 5 1 1 1 | 6 3 1 3 | 6 13 | (-) 438 | 0.031704 |
| 6 1 2 1 | 2 3 1 3 | 20 13 | (-) 452 | 0.020946 |
| 7 1 3 1 | 2 3 1 3 | 22 13 | (-) 454 | -0.020946 |
| 6 1 1 2 | 1 1 3 1 | 5 7 | (+) 1403 | 0.029685 |
| 7 1 1 3 | 1 1 3 1 | 5 8 | (+) 1955 | -0.029685 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.198967
Printed all double excitations greater than 0.020299
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2254
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 7
Start vector guessed from diagonal
... selected element no.316
Start vector guessed from diagonal
... selected element no. 18
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4643757732 12.6363075818
2 1.5199164890 41.3590315486
3 1.5783864315 42.9500796184
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -198.613895114095072
@@ 6 2 -197.558354398301333
@@ 6 3 -197.499884455809507
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.6363 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6677 %
Double Excitation Contribution : 4.3323 %
||T1||/||T2|| : 4.6992
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 | 7 | | 0.972866 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 5 1 2 3 | 11 5 | 155 | -0.048111 |
| 5 1 1 2 | 5 3 1 1 | 5 9 | 293 | 0.143689 |
| 1 1 5 2 | 1 3 2 1 | 28 9 | 316 | 0.042599 |
| 2 5 6 6 | 1 5 1 1 | 33 21 | 753 | -0.056848 |
| 5 8 1 7 | 1 1 2 1 | 7 23 | 799 | -0.049047 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9884
Printed all single excitations greater than 0.195620
Printed all double excitations greater than 0.041628
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 41.3590 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5134 %
Double Excitation Contribution : 2.4866 %
||T1||/||T2|| : 6.2622
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 18 | | 0.759563 |
| 5 2 | 2 1 | 8 | | -0.608678 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 5 3 1 1 | 5 9 | 293 | 0.075616 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.197498
Printed all double excitations greater than 0.031538
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 42.9501 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9698 %
Double Excitation Contribution : 9.0302 %
||T1||/||T2|| : 3.1740
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 18 | | -0.594838 |
| 5 2 | 2 1 | 8 | | -0.740401 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 6 3 1 1 | 6 9 | 294 | -0.175691 |
| 1 1 5 2 | 4 2 2 1 | 31 8 | 283 | -0.138788 |
| 2 5 6 6 | 2 5 1 1 | 34 21 | 754 | 0.063409 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.190756
Printed all double excitations greater than 0.060101
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 4485
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 7
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no. 18
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4199897835 11.4285033636
2 1.4638713191 39.8339648977
3 1.5747781231 42.8518925530
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -198.658281103755769
@@ 6 2 -197.614399568186570
@@ 6 3 -197.503492764180493
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.4285 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9293 %
Double Excitation Contribution (+/-): 0.2253 % / 0.8454 %
||T1||/||T2|| : 9.6122
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 | 7 | | 0.988042 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 5 3 1 1 | 5 9 | (-) 293 | 0.058641 |
| 2 5 6 6 | 1 5 1 1 | 33 21 | (-) 753 | -0.028139 |
| 5 8 1 7 | 1 1 2 1 | 7 23 | (-) 799 | -0.024042 |
| 7 5 2 7 | 1 1 1 1 | 4 18 | (+) 2157 | 0.022258 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9907
Printed all single excitations greater than 0.198926
Printed all double excitations greater than 0.020695
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 39.8340 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3550 %
Double Excitation Contribution (+/-): 0.1632 % / 0.4818 %
||T1||/||T2|| : 12.4112
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 18 | | 0.797521 |
| 5 2 | 2 1 | 8 | | -0.576068 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 5 3 1 1 | 5 9 | (-) 293 | 0.023262 |
| 1 1 5 2 | 1 3 2 1 | 28 9 | (-) 316 | 0.018170 |
| 2 1 5 1 | 1 5 1 2 | 14 10 | (+) 1049 | -0.021165 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9845
Printed all single excitations greater than 0.199354
Printed all double excitations greater than 0.016062
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 42.8519 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5349 %
Double Excitation Contribution (+/-): 1.2775 % / 2.1876 %
||T1||/||T2|| : 5.2782
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 18 | | 0.562409 |
| 1 6 | 2 1 | 19 | | 0.214324 |
| 5 2 | 2 1 | 8 | | 0.771631 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 6 3 1 1 | 6 9 | (+) 294 | 0.076657 |
| 5 1 1 2 | 6 3 1 1 | 6 9 | (-) 294 | 0.083142 |
| 1 1 5 2 | 4 2 2 1 | 31 8 | (-) 283 | 0.068349 |
| 2 1 5 1 | 1 5 1 2 | 14 10 | (+) 1049 | -0.051452 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9888
Printed all single excitations greater than 0.196504
Printed all double excitations greater than 0.037230
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2254
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 8
Start vector guessed from diagonal
... selected element no.317
Start vector guessed from diagonal
... selected element no. 19
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4643757732 12.6363075818
2 1.5199164890 41.3590315486
3 1.5783864315 42.9500796184
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -198.613895114095044
@@ 7 2 -197.558354398301333
@@ 7 3 -197.499884455809479
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.6363 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6677 %
Double Excitation Contribution : 4.3323 %
||T1||/||T2|| : 4.6992
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 | 8 | | 0.972866 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 6 1 2 3 | 12 5 | 156 | -0.048111 |
| 5 1 1 3 | 6 2 1 1 | 6 9 | 294 | 0.143689 |
| 1 1 5 3 | 2 2 2 1 | 29 9 | 317 | 0.042599 |
| 5 5 1 7 | 2 6 2 1 | 8 23 | 800 | -0.056848 |
| 2 5 6 7 | 2 4 1 1 | 34 21 | 754 | -0.049047 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9884
Printed all single excitations greater than 0.195620
Printed all double excitations greater than 0.041628
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 41.3590 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5134 %
Double Excitation Contribution : 2.4866 %
||T1||/||T2|| : 6.2622
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 19 | | 0.759563 |
| 5 3 | 2 1 | 9 | | -0.608678 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 2 1 1 | 6 9 | 294 | 0.075616 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.197498
Printed all double excitations greater than 0.031538
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 42.9501 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9698 %
Double Excitation Contribution : 9.0302 %
||T1||/||T2|| : 3.1740
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 19 | | -0.594838 |
| 5 3 | 2 1 | 9 | | -0.740401 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 1 2 2 1 | 7 9 | 295 | -0.175691 |
| 1 1 5 3 | 5 1 2 1 | 32 8 | 284 | -0.138788 |
| 5 5 1 7 | 3 6 2 1 | 9 23 | 801 | 0.063409 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.190756
Printed all double excitations greater than 0.060101
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 4485
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 8
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no. 19
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4199897835 11.4285033636
2 1.4638713191 39.8339648977
3 1.5747781231 42.8518925530
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -198.658281103755769
@@ 7 2 -197.614399568186570
@@ 7 3 -197.503492764180493
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.4285 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9293 %
Double Excitation Contribution (+/-): 0.2253 % / 0.8454 %
||T1||/||T2|| : 9.6122
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 | 8 | | 0.988042 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 2 1 1 | 6 9 | (-) 294 | 0.058641 |
| 5 5 1 7 | 2 6 2 1 | 8 23 | (-) 800 | -0.028139 |
| 2 5 6 7 | 2 4 1 1 | 34 21 | (+) 754 | -0.022258 |
| 2 5 6 7 | 2 4 1 1 | 34 21 | (-) 754 | -0.024042 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9907
Printed all single excitations greater than 0.198926
Printed all double excitations greater than 0.020695
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 39.8340 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3550 %
Double Excitation Contribution (+/-): 0.1632 % / 0.4818 %
||T1||/||T2|| : 12.4112
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 19 | | 0.797521 |
| 5 3 | 2 1 | 9 | | -0.576068 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 2 1 1 | 6 9 | (-) 294 | 0.023262 |
| 1 1 5 3 | 2 2 2 1 | 29 9 | (-) 317 | 0.018170 |
| 7 1 1 1 | 1 2 2 3 | 3 12 | (+) 1383 | -0.021165 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9845
Printed all single excitations greater than 0.199354
Printed all double excitations greater than 0.016062
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 42.8519 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5349 %
Double Excitation Contribution (+/-): 1.2775 % / 2.1876 %
||T1||/||T2|| : 5.2782
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 19 | | 0.562409 |
| 1 7 | 2 1 | 20 | | 0.214324 |
| 5 3 | 2 1 | 9 | | 0.771631 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 1 2 2 1 | 7 9 | (+) 295 | 0.076657 |
| 5 1 1 3 | 1 2 2 1 | 7 9 | (-) 295 | 0.083142 |
| 1 1 5 3 | 5 1 2 1 | 32 8 | (-) 284 | 0.068349 |
| 7 1 1 1 | 1 2 2 3 | 3 12 | (+) 1383 | -0.051452 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9888
Printed all single excitations greater than 0.196504
Printed all double excitations greater than 0.037230
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1994
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no.637
Start vector guessed from diagonal
... selected element no. 10
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.3837687694 37.6542636422
2 1.3912253783 37.8571682920
3 1.7571799801 47.8152995647
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -197.694502117866165
@@ 8 2 -197.687045508962086
@@ 8 3 -197.321090907170515
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 37.6543 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9873 %
Double Excitation Contribution : 3.0127 %
||T1||/||T2|| : 5.6739
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 12 | | -0.693030 |
| 3 6 | 1 1 | 10 | | 0.693049 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 4 2 3 1 | 16 5 | 160 | 0.068617 |
| 5 3 1 2 | 6 2 3 1 | 18 5 | 162 | -0.068614 |
| 7 3 3 2 | 2 2 1 1 | 22 5 | 166 | -0.048218 |
| 1 3 5 2 | 2 2 1 1 | 24 5 | 168 | 0.048216 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9873
Printed all single excitations greater than 0.196964
Printed all double excitations greater than 0.034714
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 37.8572 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7879 %
Double Excitation Contribution : 3.2121 %
||T1||/||T2|| : 5.4893
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 12 | | 0.693500 |
| 3 6 | 1 1 | 10 | | 0.693480 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 4 2 3 1 | 16 5 | 160 | 0.069982 |
| 5 3 1 2 | 6 2 3 1 | 18 5 | 162 | 0.069982 |
| 7 3 3 2 | 2 2 1 1 | 22 5 | 166 | -0.049925 |
| 1 3 5 2 | 2 2 1 1 | 24 5 | 168 | -0.049927 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9882
Printed all single excitations greater than 0.196762
Printed all double excitations greater than 0.035845
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 47.8153 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0266 %
Double Excitation Contribution : 5.9734 %
||T1||/||T2|| : 3.9675
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 | 6 | | -0.685163 |
| 7 2 | 1 1 | 4 | | 0.685049 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 4 2 3 1 | 16 5 | 160 | -0.070970 |
| 5 3 1 2 | 6 2 3 1 | 18 5 | 162 | 0.070983 |
| 7 3 3 2 | 2 2 1 1 | 22 5 | 166 | 0.098500 |
| 1 3 5 2 | 2 2 1 1 | 24 5 | 168 | -0.098515 |
| 1 4 6 2 | 1 1 1 1 | 18 7 | 624 | 0.057570 |
| 3 1 5 2 | 2 2 2 1 | 17 8 | 1175 | -0.057579 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9873
Printed all single excitations greater than 0.193935
Printed all double excitations greater than 0.048881
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3975
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no. 10
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.3435097717 36.5587605867
2 1.3840168662 37.6610146983
3 1.7339312271 47.1826688149
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -197.734761115608563
@@ 8 2 -197.694254021111135
@@ 8 3 -197.344339660152684
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 36.5588 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9699 %
Double Excitation Contribution (+/-): 0.3986 % / 0.6316 %
||T1||/||T2|| : 9.8018
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 12 | | 0.693549 |
| 3 6 | 1 1 | 10 | | 0.693551 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 4 2 3 1 | 16 5 | (-) 160 | 0.031705 |
| 5 3 1 2 | 6 2 3 1 | 18 5 | (-) 162 | 0.031705 |
| 7 3 3 2 | 2 2 1 1 | 22 5 | (-) 166 | -0.020946 |
| 1 3 5 2 | 2 2 1 1 | 24 5 | (-) 168 | -0.020946 |
| 6 4 1 2 | 1 1 3 1 | 5 7 | (+) 611 | -0.029686 |
| 7 1 1 2 | 1 2 3 1 | 5 8 | (+) 1163 | -0.029686 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.198967
Printed all double excitations greater than 0.020299
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 37.6610 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7244 %
Double Excitation Contribution (+/-): 0.4921 % / 0.7835 %
||T1||/||T2|| : 8.7975
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 12 | | -0.699215 |
| 3 6 | 1 1 | 10 | | 0.699213 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 4 2 3 1 | 16 5 | (-) 160 | 0.034618 |
| 5 3 1 2 | 6 2 3 1 | 18 5 | (-) 162 | -0.034618 |
| 7 3 3 2 | 2 2 1 1 | 22 5 | (+) 166 | -0.023142 |
| 7 3 3 2 | 2 2 1 1 | 22 5 | (-) 166 | -0.024325 |
| 1 3 5 2 | 2 2 1 1 | 24 5 | (+) 168 | 0.023143 |
| 1 3 5 2 | 2 2 1 1 | 24 5 | (-) 168 | 0.024325 |
| 6 4 1 2 | 1 1 3 1 | 5 7 | (+) 611 | -0.032467 |
| 7 1 1 2 | 1 2 3 1 | 5 8 | (+) 1163 | 0.032467 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9922
Printed all single excitations greater than 0.198720
Printed all double excitations greater than 0.022588
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 47.1827 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3624 %
Double Excitation Contribution (+/-): 1.0098 % / 1.6278 %
||T1||/||T2|| : 6.0756
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 | 6 | | 0.693156 |
| 7 2 | 1 1 | 4 | | 0.693161 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 4 2 3 1 | 16 5 | (-) 160 | -0.038751 |
| 5 3 1 2 | 6 2 3 1 | 18 5 | (-) 162 | -0.038752 |
| 7 3 3 2 | 2 2 1 1 | 22 5 | (+) 166 | 0.047354 |
| 7 3 3 2 | 2 2 1 1 | 22 5 | (-) 166 | 0.051588 |
| 1 3 5 2 | 2 2 1 1 | 24 5 | (+) 168 | 0.047354 |
| 1 3 5 2 | 2 2 1 1 | 24 5 | (-) 168 | 0.051588 |
| 6 4 1 2 | 1 1 3 1 | 5 7 | (+) 611 | 0.037198 |
| 7 1 1 2 | 1 2 3 1 | 5 8 | (+) 1163 | 0.037199 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9882
Printed all single excitations greater than 0.197345
Printed all double excitations greater than 0.032481
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 35
Number of t2 amplitudes : 2582
Total number of amplitudes in ccsd : 2617
Iter. 1: Coupled cluster RSTAR energy : -199.0782708872763465
Iter. 1: Coupled cluster CCSD energy : -199.0750655589732219
Iter. 2: Coupled cluster CCSD energy : -199.0814432654170218
Iter. 3: Coupled cluster CCSD energy : -199.0820202376981456
Iter. 4: Coupled cluster CCSD energy : -199.0821322042114332
Iter. 5: Coupled cluster CCSD energy : -199.0821329949928042
Iter. 6: Coupled cluster CCSD energy : -199.0821129954827597
Iter. 7: Coupled cluster CCSD energy : -199.0821137991888463
Iter. 8: Coupled cluster CCSD energy : -199.0821133225439041
Iter. 9: Coupled cluster CCSD energy : -199.0821133290278340
CCSD energy converged to within 0.10D-07 is -199.082113329028
Final 2-norm of the CC vector function: 3.34887554D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -198.6845117265
Total RSTAR energy: -199.0782708873
Total CCSD energy: -199.0821133290
+--------------------------------------------+
! 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: 2617
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 0.6647484159 18.0887245488
2 0.6744073195 18.3515566856
3 1.0332372048 28.1158145597
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.417364913099135
@@ 1 2 -198.407706009503727
@@ 1 3 -198.048876124231271
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.0887 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1533 %
Double Excitation Contribution : 99.8467 %
||T1||/||T2|| : 0.0392
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 16 | | 0.007869 |
| 3 3 | 1 1 | 18 | | -0.007869 |
| 6 6 | 1 1 | 32 | | -0.024720 |
| 6 6 | 2 1 | 33 | | -0.009085 |
| 7 7 | 1 1 | 34 | | 0.024720 |
| 7 7 | 2 1 | 35 | | 0.009085 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | -0.636756 |
| 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | 0.636756 |
| 5 5 2 2 | 1 1 1 1 | 7 7 | 1967 | 0.274786 |
| 5 5 3 3 | 1 1 1 1 | 8 8 | 2251 | -0.274786 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9816
Printed all single excitations greater than 0.007832
Printed all double excitations greater than 0.199847
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.3516 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.3056 %
Double Excitation Contribution : 98.6944 %
||T1||/||T2|| : 0.1150
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 2 | 26 | | -0.106306 |
| 6 6 | 1 1 | 32 | | 0.024977 |
| 7 7 | 1 1 | 34 | | 0.024977 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | 0.625975 |
| 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | 0.625975 |
| 5 5 2 2 | 1 1 1 1 | 7 7 | 1967 | -0.286059 |
| 5 5 3 3 | 1 1 1 1 | 8 8 | 2251 | -0.286059 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9797
Printed all single excitations greater than 0.022853
Printed all double excitations greater than 0.198690
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.1158 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 81.0751 %
Double Excitation Contribution : 18.9249 %
||T1||/||T2|| : 2.0698
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 2 | 26 | | 0.893606 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 3 2 | 13 7 | 1358 | 0.100815 |
| 5 5 1 1 | 1 1 3 3 | 13 13 | 1364 | 0.338519 |
| 5 5 2 2 | 1 1 1 1 | 7 7 | 1967 | -0.129123 |
| 5 5 3 3 | 1 1 1 1 | 8 8 | 2251 | -0.129123 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9781
Printed all single excitations greater than 0.180083
Printed all double excitations greater than 0.087006
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 5199
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 0.9816874470 26.7130742941
2 1.3899835979 37.8233777278
3 1.4739075324 40.1070641537
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.100425882040128
@@ 1 2 -197.692129731135225
@@ 1 3 -197.608205796640618
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 26.7131 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7215 %
Double Excitation Contribution (+/-): 0.1661 % / 1.1124 %
||T1||/||T2|| : 8.7874
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 2 | 26 | | 0.982376 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 3 2 | 13 7 | (-) 1358 | 0.052003 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9838
Printed all single excitations greater than 0.198717
Printed all double excitations greater than 0.022614
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 37.8234 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6425 %
Double Excitation Contribution (+/-): 0.0781 % / 0.2794 %
||T1||/||T2|| : 16.6948
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 16 | | -0.475756 |
| 3 3 | 1 1 | 18 | | -0.475756 |
| 6 6 | 1 1 | 32 | | -0.500136 |
| 7 7 | 1 1 | 34 | | -0.500136 |
+-----------------------------------------------------------------------------+
| 5 2 6 1 | 1 1 1 3 | 17 5 | (-) 771 | -0.015439 |
| 5 3 7 1 | 1 1 1 3 | 18 5 | (-) 1064 | -0.015439 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.199642
Printed all double excitations greater than 0.011958
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 40.1071 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5840 %
Double Excitation Contribution (+/-): 0.0517 % / 0.3643 %
||T1||/||T2|| : 15.4712
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 16 | | 0.472138 |
| 3 3 | 1 1 | 18 | | -0.472138 |
| 6 6 | 1 1 | 32 | | 0.524286 |
| 7 7 | 1 1 | 34 | | -0.524286 |
+-----------------------------------------------------------------------------+
| 5 2 6 1 | 1 1 1 3 | 17 5 | (-) 771 | 0.016603 |
| 5 3 7 1 | 1 1 1 3 | 18 5 | (-) 1064 | -0.016603 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9981
Printed all single excitations greater than 0.199584
Printed all double excitations greater than 0.012900
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2254
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 0.2669364721 7.2637109026
2 1.1877165665 32.3194118243
3 1.3553475440 36.8808827574
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -198.815176856905254
@@ 2 2 -197.894396762499952
@@ 2 3 -197.726765785041721
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2637 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4959 %
Double Excitation Contribution : 4.5041 %
||T1||/||T2|| : 4.6046
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 17 | | 0.971494 |
+-----------------------------------------------------------------------------+
| 2 5 5 1 | 1 4 2 2 | 16 10 | 1327 | -0.050426 |
| 1 5 6 1 | 5 4 1 2 | 22 10 | 1333 | 0.155701 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9852
Printed all single excitations greater than 0.195444
Printed all double excitations greater than 0.042446
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 32.3194 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.0629 %
Double Excitation Contribution : 95.9371 %
||T1||/||T2|| : 0.2058
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 8 | | 0.063882 |
| 5 6 | 1 1 | 17 | | 0.133718 |
| 5 6 | 2 1 | 18 | | 0.122390 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 5 1 1 2 | 11 26 | 586 | 0.308508 |
| 1 5 6 1 | 5 4 1 2 | 22 10 | 1333 | -0.911224 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.040313
Printed all double excitations greater than 0.195895
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 36.8809 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2864 %
Double Excitation Contribution : 7.7136 %
||T1||/||T2|| : 3.4589
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 2 1 | 18 | | 0.947431 |
+-----------------------------------------------------------------------------+
| 5 5 6 5 | 3 6 1 1 | 19 25 | 571 | 0.058005 |
| 5 5 6 5 | 1 1 1 2 | 17 26 | 592 | 0.099288 |
| 5 5 6 5 | 3 1 1 2 | 19 26 | 594 | 0.064515 |
| 8 5 7 5 | 1 2 1 2 | 23 27 | 621 | -0.058976 |
| 5 5 2 1 | 6 6 1 2 | 12 12 | 1369 | 0.090094 |
| 1 5 6 1 | 5 4 1 2 | 22 10 | 1333 | 0.088342 |
| 6 1 1 5 | 2 1 2 2 | 4 28 | 1729 | 0.106098 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9725
Printed all single excitations greater than 0.192132
Printed all double excitations greater than 0.055547
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 4485
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 0.2097645823 5.7079846416
2 1.1438227143 31.1249993459
3 1.3237877693 36.0220976015
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -198.872348746766477
@@ 2 2 -197.938290614763133
@@ 2 3 -197.758325559777006
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7080 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9218 %
Double Excitation Contribution (+/-): 0.1555 % / 0.9227 %
||T1||/||T2|| : 9.5785
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 17 | | 0.987432 |
+-----------------------------------------------------------------------------+
| 1 5 6 1 | 5 4 1 2 | 22 10 | (-) 1333 | -0.061622 |
| 1 5 6 1 | 2 5 1 2 | 19 11 | (-) 1353 | 0.029942 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9898
Printed all single excitations greater than 0.198919
Printed all double excitations greater than 0.020767
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 31.1250 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 9.6839 %
Double Excitation Contribution (+/-): 1.6272 % / 88.6889 %
||T1||/||T2|| : 0.3274
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 8 | | -0.133902 |
| 5 6 | 1 1 | 17 | | -0.173412 |
| 5 6 | 2 1 | 18 | | -0.189555 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 5 1 1 2 | 11 26 | (-) 586 | 0.257461 |
| 1 5 6 1 | 5 4 1 2 | 22 10 | (-) 1333 | -0.886885 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9679
Printed all single excitations greater than 0.062238
Printed all double excitations greater than 0.190070
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 36.0221 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8737 %
Double Excitation Contribution (+/-): 0.3670 % / 1.7594 %
||T1||/||T2|| : 6.7845
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 2 1 | 18 | | 0.960519 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 1 1 1 2 | 1 26 | (-) 576 | -0.032385 |
| 1 5 2 5 | 5 1 1 2 | 11 26 | (-) 586 | -0.038452 |
| 5 5 6 5 | 3 6 1 1 | 19 25 | (-) 571 | -0.035907 |
| 5 5 6 5 | 3 1 1 2 | 19 26 | (-) 594 | -0.033560 |
| 5 5 2 1 | 6 6 1 2 | 12 12 | (+) 1369 | 0.039297 |
| 5 5 2 1 | 6 6 1 2 | 12 12 | (-) 1369 | -0.042983 |
| 1 5 6 1 | 5 4 1 2 | 22 10 | (-) 1333 | -0.035933 |
| 6 1 1 5 | 2 1 2 2 | 4 28 | (-) 1729 | -0.048021 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9667
Printed all single excitations greater than 0.197862
Printed all double excitations greater than 0.029164
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2254
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 0.2669364721 7.2637109026
2 1.1877165665 32.3194118243
3 1.3553475440 36.8808827574
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -198.815176856905254
@@ 3 2 -197.894396762499952
@@ 3 3 -197.726765785041692
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2637 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4959 %
Double Excitation Contribution : 4.5041 %
||T1||/||T2|| : 4.6046
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 18 | | 0.971494 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 2 6 3 2 | 6 12 | 1363 | -0.050426 |
| 5 5 3 1 | 5 6 1 2 | 12 12 | 1369 | 0.155701 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9852
Printed all single excitations greater than 0.195444
Printed all double excitations greater than 0.042446
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 32.3194 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.0629 %
Double Excitation Contribution : 95.9371 %
||T1||/||T2|| : 0.2058
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 9 | | 0.063882 |
| 5 7 | 1 1 | 18 | | 0.133718 |
| 5 7 | 2 1 | 19 | | 0.122390 |
+-----------------------------------------------------------------------------+
| 5 5 7 5 | 6 2 1 2 | 23 27 | 621 | 0.308508 |
| 5 5 3 1 | 5 6 1 2 | 12 12 | 1369 | -0.911224 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.040313
Printed all double excitations greater than 0.195895
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 36.8809 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2864 %
Double Excitation Contribution : 7.7136 %
||T1||/||T2|| : 3.4589
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 2 1 | 19 | | 0.947431 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 3 3 2 | 6 28 | 627 | 0.064515 |
| 1 5 3 5 | 1 2 1 2 | 8 27 | 606 | 0.058005 |
| 1 5 3 5 | 1 3 1 2 | 8 28 | 629 | 0.099288 |
| 1 5 3 5 | 5 4 1 2 | 12 29 | 656 | -0.058976 |
| 7 5 1 1 | 2 2 1 3 | 2 14 | 1405 | 0.090094 |
| 5 5 3 1 | 5 6 1 2 | 12 12 | 1369 | 0.088342 |
| 3 1 5 5 | 2 2 2 2 | 17 29 | 1765 | 0.106098 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9725
Printed all single excitations greater than 0.192132
Printed all double excitations greater than 0.055547
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 4485
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 0.2097645823 5.7079846416
2 1.1438227143 31.1249993459
3 1.3237877693 36.0220976015
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -198.872348746766505
@@ 3 2 -197.938290614763133
@@ 3 3 -197.758325559777006
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7080 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9218 %
Double Excitation Contribution (+/-): 0.1555 % / 0.9227 %
||T1||/||T2|| : 9.5785
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 18 | | 0.987432 |
+-----------------------------------------------------------------------------+
| 5 5 3 1 | 5 6 1 2 | 12 12 | (-) 1369 | -0.061622 |
| 5 5 3 1 | 4 1 1 3 | 11 13 | (-) 1391 | 0.029942 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9898
Printed all single excitations greater than 0.198919
Printed all double excitations greater than 0.020767
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 31.1250 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 9.6839 %
Double Excitation Contribution (+/-): 1.6272 % / 88.6889 %
||T1||/||T2|| : 0.3274
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 9 | | -0.133902 |
| 5 7 | 1 1 | 18 | | -0.173412 |
| 5 7 | 2 1 | 19 | | -0.189555 |
+-----------------------------------------------------------------------------+
| 5 5 7 5 | 6 2 1 2 | 23 27 | (-) 621 | 0.257461 |
| 5 5 3 1 | 5 6 1 2 | 12 12 | (-) 1369 | -0.886885 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9679
Printed all single excitations greater than 0.062238
Printed all double excitations greater than 0.190070
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 36.0221 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8737 %
Double Excitation Contribution (+/-): 0.3670 % / 1.7594 %
||T1||/||T2|| : 6.7845
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 2 1 | 19 | | 0.960519 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 3 3 2 | 6 28 | (-) 627 | -0.033560 |
| 1 5 3 5 | 1 2 1 2 | 8 27 | (-) 606 | -0.035907 |
| 7 5 5 5 | 1 2 2 2 | 15 27 | (-) 613 | -0.032385 |
| 5 5 7 5 | 6 2 1 2 | 23 27 | (-) 621 | -0.038452 |
| 7 5 1 1 | 2 2 1 3 | 2 14 | (+) 1405 | 0.039297 |
| 7 5 1 1 | 2 2 1 3 | 2 14 | (-) 1405 | -0.042983 |
| 5 5 3 1 | 5 6 1 2 | 12 12 | (-) 1369 | -0.035933 |
| 3 1 5 5 | 2 2 2 2 | 17 29 | (-) 1765 | -0.048021 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9667
Printed all single excitations greater than 0.197862
Printed all double excitations greater than 0.029164
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1994
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 0.6647476260 18.0887030534
2 1.2688307858 34.5266420110
3 1.5356775340 41.7879113994
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -198.417365703042208
@@ 4 2 -197.813282543183902
@@ 4 3 -197.546435795060432
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.0887 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0781 %
Double Excitation Contribution : 99.9219 %
||T1||/||T2|| : 0.0280
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 | 6 | | 0.005611 |
| 3 2 | 1 1 | 4 | | 0.005611 |
| 6 7 | 1 1 | 12 | | -0.017638 |
| 6 7 | 2 1 | 13 | | -0.006484 |
| 7 6 | 1 1 | 10 | | -0.017638 |
| 7 6 | 2 1 | 11 | | -0.006484 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 17 18 | 408 | -0.908791 |
| 8 5 2 2 | 1 2 1 1 | 7 8 | 1152 | 0.392182 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9902
Printed all single excitations greater than 0.005588
Printed all double excitations greater than 0.199922
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 34.5266 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.7917 %
Double Excitation Contribution : 99.2083 %
||T1||/||T2|| : 0.0893
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 | 6 | | -0.052454 |
| 3 2 | 1 1 | 4 | | -0.052454 |
| 6 7 | 1 1 | 12 | | -0.033475 |
| 7 6 | 1 1 | 10 | | -0.033475 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 17 18 | 408 | -0.376552 |
| 8 5 2 2 | 1 2 1 1 | 7 8 | 1152 | -0.896952 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.017795
Printed all double excitations greater than 0.199207
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 41.7879 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6918 %
Double Excitation Contribution : 1.3082 %
||T1||/||T2|| : 8.6857
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 | 6 | | -0.438454 |
| 3 2 | 1 1 | 4 | | 0.438454 |
| 6 7 | 1 1 | 12 | | -0.548825 |
| 7 6 | 1 1 | 10 | | 0.548825 |
+-----------------------------------------------------------------------------+
| 7 5 2 1 | 1 4 1 2 | 4 10 | 1634 | 0.026499 |
| 3 5 6 1 | 2 3 1 3 | 11 15 | 1706 | -0.026499 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9941
Printed all single excitations greater than 0.198688
Printed all double excitations greater than 0.022875
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3975
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 0.6453106701 17.5597965782
2 1.1939286971 32.4884524970
3 1.4739068184 40.1070447264
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -198.436802658952445
@@ 4 2 -197.888184631892472
@@ 4 3 -197.608206510582988
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.5598 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3114 %
Double Excitation Contribution (+/-): 0.0638 % / 99.6249 %
||T1||/||T2|| : 0.0559
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 12 | | -0.036004 |
| 6 7 | 2 1 | 13 | | -0.013327 |
| 7 6 | 1 1 | 10 | | 0.036004 |
| 7 6 | 2 1 | 11 | | 0.013327 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 17 18 | (-) 408 | 0.927288 |
| 8 5 2 2 | 1 2 1 1 | 7 8 | (-) 1152 | -0.340267 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9892
Printed all single excitations greater than 0.011160
Printed all double excitations greater than 0.199688
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 32.4885 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.2554 %
Double Excitation Contribution (+/-): 0.0828 % / 97.6618 %
||T1||/||T2|| : 0.1519
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 | 6 | | -0.090259 |
| 3 2 | 1 1 | 4 | | 0.090259 |
| 6 7 | 1 1 | 12 | | -0.052924 |
| 7 6 | 1 1 | 10 | | 0.052924 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 17 18 | (-) 408 | 0.322466 |
| 8 5 2 2 | 1 2 1 1 | 7 8 | (-) 1152 | 0.910358 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.030036
Printed all double excitations greater than 0.197732
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 40.1070 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5840 %
Double Excitation Contribution (+/-): 0.0517 % / 0.3643 %
||T1||/||T2|| : 15.4714
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 | 6 | | 0.472130 |
| 3 2 | 1 1 | 4 | | 0.472130 |
| 6 7 | 1 1 | 12 | | 0.524293 |
| 7 6 | 1 1 | 10 | | 0.524293 |
+-----------------------------------------------------------------------------+
| 8 2 6 1 | 1 1 1 3 | 17 5 | (-) 109 | -0.016611 |
| 3 5 1 6 | 1 2 3 1 | 5 18 | (-) 396 | 0.016611 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9981
Printed all single excitations greater than 0.199584
Printed all double excitations greater than 0.012900
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2523
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 0.7003921555 19.0586400422
2 1.1821632572 32.1682985893
3 1.1917432362 32.4289830801
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.381721173483214
@@ 5 2 -197.899950071876134
@@ 5 3 -197.890370092820604
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.0586 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8289 %
Double Excitation Contribution : 4.1711 %
||T1||/||T2|| : 4.7932
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 13 | | 0.947795 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 2 3 3 3 | 14 13 | 446 | 0.137721 |
| 3 1 7 1 | 2 2 1 3 | 36 12 | 432 | -0.045211 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9588
Printed all single excitations greater than 0.195784
Printed all double excitations greater than 0.040847
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 32.1683 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.0603 %
Double Excitation Contribution : 98.9397 %
||T1||/||T2|| : 0.1035
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 33 | | -0.067011 |
| 3 7 | 1 1 | 35 | | 0.067011 |
| 6 2 | 1 1 | 19 | | -0.027051 |
| 7 3 | 1 1 | 21 | | 0.027051 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 2 1 2 1 | 17 7 | 1415 | -0.685564 |
| 4 1 6 3 | 1 1 1 1 | 18 8 | 1968 | 0.685564 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9749
Printed all single excitations greater than 0.020595
Printed all double excitations greater than 0.198937
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 32.4290 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 14.9838 %
Double Excitation Contribution : 85.0162 %
||T1||/||T2|| : 0.4198
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 33 | | 0.084438 |
| 3 7 | 1 1 | 35 | | 0.084438 |
| 5 1 | 1 2 | 7 | | -0.363249 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 2 1 2 1 | 17 7 | 1415 | 0.622837 |
| 4 1 6 3 | 1 1 1 1 | 18 8 | 1968 | 0.622837 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9602
Printed all single excitations greater than 0.077418
Printed all double excitations greater than 0.184408
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 5010
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 0.4105629322 11.1719856913
2 0.7452984335 20.2806020262
3 0.7482036508 20.3596570084
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.671550396796277
@@ 5 2 -198.336814895486810
@@ 5 3 -198.333909678257015
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.1720 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5102 %
Double Excitation Contribution (+/-): 0.1011 % / 0.3887 %
||T1||/||T2|| : 14.2531
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 13 | | 0.988178 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 6 2 1 2 | 6 7 | (-) 222 | 0.016183 |
| 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 446 | 0.014898 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9884
Printed all single excitations greater than 0.199510
Printed all double excitations greater than 0.013998
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.2806 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3769 %
Double Excitation Contribution (+/-): 0.0632 % / 99.5599 %
||T1||/||T2|| : 0.0615
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 33 | | 0.035071 |
| 3 7 | 1 1 | 35 | | -0.035071 |
| 6 2 | 1 1 | 19 | | -0.021038 |
| 7 3 | 1 1 | 21 | | 0.021038 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 2 1 2 1 | 17 7 | (-) 1415 | 0.699968 |
| 4 1 6 3 | 1 1 1 1 | 18 8 | (-) 1968 | -0.699968 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9916
Printed all single excitations greater than 0.012279
Printed all double excitations greater than 0.199623
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.3597 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.6899 %
Double Excitation Contribution (+/-): 0.0620 % / 99.2480 %
||T1||/||T2|| : 0.0833
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 33 | | 0.037270 |
| 3 7 | 1 1 | 35 | | 0.037270 |
| 5 1 | 1 2 | 7 | | 0.039804 |
| 5 1 | 1 3 | 13 | | 0.036025 |
| 6 2 | 1 1 | 19 | | -0.019668 |
| 7 3 | 1 1 | 21 | | -0.019668 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 2 1 2 1 | 17 7 | (-) 1415 | 0.698731 |
| 4 1 6 3 | 1 1 1 1 | 18 8 | (-) 1968 | 0.698731 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9914
Printed all single excitations greater than 0.016612
Printed all double excitations greater than 0.199309
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2254
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 0.4465552945 12.1513876891
2 1.0311034681 28.0577526303
3 1.5114252125 41.1279721617
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -198.635558034546392
@@ 6 2 -198.051009860942145
@@ 6 3 -197.570688116535962
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.1514 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.4619 %
Double Excitation Contribution : 9.5381 %
||T1||/||T2|| : 3.0797
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 | 7 | | 0.945851 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 5 1 2 3 | 11 5 | 155 | -0.072807 |
| 5 1 1 2 | 5 3 1 1 | 5 9 | 293 | 0.261607 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9841
Printed all single excitations greater than 0.190223
Printed all double excitations greater than 0.061768
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 28.0578 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 8.1647 %
Double Excitation Contribution : 91.8353 %
||T1||/||T2|| : 0.2982
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 19 | | 0.072831 |
| 5 2 | 1 1 | 7 | | 0.265099 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 5 3 1 1 | 5 9 | 293 | -0.923717 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9638
Printed all single excitations greater than 0.057148
Printed all double excitations greater than 0.191661
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 41.1280 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0298 %
Double Excitation Contribution : 4.9702 %
||T1||/||T2|| : 4.3726
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 18 | | 0.774665 |
| 5 2 | 2 1 | 8 | | -0.561754 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 6 3 1 1 | 6 9 | 294 | 0.067457 |
| 1 1 5 2 | 1 3 2 1 | 28 9 | 316 | 0.051678 |
| 2 5 6 6 | 1 5 1 1 | 33 21 | 753 | -0.099256 |
| 5 8 1 7 | 1 1 2 1 | 7 23 | 799 | -0.055159 |
| 5 1 2 1 | 6 1 1 3 | 12 11 | 1070 | -0.051679 |
| 4 5 7 5 | 1 2 1 2 | 23 27 | 1449 | -0.052455 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9702
Printed all single excitations greater than 0.194966
Printed all double excitations greater than 0.044588
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 4485
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 0.4123443188 11.2204596868
2 0.9588831492 26.0925377850
3 1.4523369360 39.5200983686
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -198.669769010187650
@@ 6 2 -198.123230179839368
@@ 6 3 -197.629776393000014
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.2205 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2742 %
Double Excitation Contribution (+/-): 0.1375 % / 1.5883 %
||T1||/||T2|| : 7.5460
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 | 7 | | 0.984506 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 5 3 1 1 | 5 9 | (-) 293 | 0.100762 |
| 2 5 6 6 | 1 5 1 1 | 33 21 | (-) 753 | -0.028534 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9901
Printed all single excitations greater than 0.198267
Printed all double excitations greater than 0.026274
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.0925 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 16.6001 %
Double Excitation Contribution (+/-): 1.3765 % / 82.0233 %
||T1||/||T2|| : 0.4461
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 19 | | 0.151134 |
| 5 2 | 1 1 | 7 | | 0.356703 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 5 3 1 1 | 5 9 | (-) 293 | -0.875549 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9574
Printed all single excitations greater than 0.081487
Printed all double excitations greater than 0.182647
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 39.5201 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8095 %
Double Excitation Contribution (+/-): 0.1386 % / 1.0518 %
||T1||/||T2|| : 9.1105
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 18 | | 0.783844 |
| 5 2 | 2 1 | 8 | | -0.588811 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 6 3 1 1 | 6 9 | (-) 294 | 0.022150 |
| 1 1 5 2 | 1 3 2 1 | 28 9 | (-) 316 | 0.050872 |
| 5 8 1 7 | 1 1 2 1 | 7 23 | (-) 799 | -0.022156 |
| 2 1 5 1 | 1 5 1 2 | 14 10 | (-) 1049 | 0.032051 |
| 4 5 7 5 | 1 2 1 2 | 23 27 | (-) 1449 | 0.022617 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9830
Printed all single excitations greater than 0.198806
Printed all double excitations greater than 0.021822
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2254
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 0.4465552945 12.1513876891
2 1.0311034681 28.0577526303
3 1.5114252125 41.1279721617
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -198.635558034546392
@@ 7 2 -198.051009860942145
@@ 7 3 -197.570688116535962
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.1514 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.4619 %
Double Excitation Contribution : 9.5381 %
||T1||/||T2|| : 3.0797
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 | 8 | | 0.945851 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 6 1 2 3 | 12 5 | 156 | -0.072807 |
| 5 1 1 3 | 6 2 1 1 | 6 9 | 294 | 0.261607 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9841
Printed all single excitations greater than 0.190223
Printed all double excitations greater than 0.061768
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 28.0578 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 8.1647 %
Double Excitation Contribution : 91.8353 %
||T1||/||T2|| : 0.2982
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 20 | | 0.072831 |
| 5 3 | 1 1 | 8 | | 0.265099 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 2 1 1 | 6 9 | 294 | -0.923717 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9638
Printed all single excitations greater than 0.057148
Printed all double excitations greater than 0.191661
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 41.1280 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0298 %
Double Excitation Contribution : 4.9702 %
||T1||/||T2|| : 4.3726
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 19 | | 0.774665 |
| 5 3 | 2 1 | 9 | | -0.561754 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 1 2 2 1 | 7 9 | 295 | 0.067457 |
| 1 1 5 3 | 2 2 2 1 | 29 9 | 317 | 0.051678 |
| 5 5 1 7 | 2 6 2 1 | 8 23 | 800 | -0.099256 |
| 2 5 6 7 | 2 4 1 1 | 34 21 | 754 | -0.055159 |
| 7 1 1 1 | 1 3 2 3 | 3 13 | 1406 | -0.051679 |
| 5 5 3 5 | 5 4 1 2 | 12 29 | 1783 | -0.052455 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9702
Printed all single excitations greater than 0.194966
Printed all double excitations greater than 0.044588
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 4485
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 0.4123443188 11.2204596868
2 0.9588831492 26.0925377850
3 1.4523369360 39.5200983686
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -198.669769010187650
@@ 7 2 -198.123230179839339
@@ 7 3 -197.629776393000014
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.2205 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2742 %
Double Excitation Contribution (+/-): 0.1375 % / 1.5883 %
||T1||/||T2|| : 7.5460
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 | 8 | | 0.984506 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 2 1 1 | 6 9 | (-) 294 | 0.100762 |
| 5 5 1 7 | 2 6 2 1 | 8 23 | (-) 800 | -0.028534 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9901
Printed all single excitations greater than 0.198267
Printed all double excitations greater than 0.026274
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.0925 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 16.6001 %
Double Excitation Contribution (+/-): 1.3765 % / 82.0233 %
||T1||/||T2|| : 0.4461
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 20 | | 0.151134 |
| 5 3 | 1 1 | 8 | | 0.356703 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 2 1 1 | 6 9 | (-) 294 | -0.875549 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9574
Printed all single excitations greater than 0.081487
Printed all double excitations greater than 0.182647
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 39.5201 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8095 %
Double Excitation Contribution (+/-): 0.1386 % / 1.0518 %
||T1||/||T2|| : 9.1105
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 19 | | 0.783844 |
| 5 3 | 2 1 | 9 | | -0.588811 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 1 2 2 1 | 7 9 | (-) 295 | 0.022150 |
| 1 1 5 3 | 2 2 2 1 | 29 9 | (-) 317 | 0.050872 |
| 2 5 6 7 | 2 4 1 1 | 34 21 | (-) 754 | -0.022156 |
| 7 1 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | 0.032051 |
| 5 5 3 5 | 5 4 1 2 | 12 29 | (-) 1783 | 0.022617 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9830
Printed all single excitations greater than 0.198806
Printed all double excitations greater than 0.021822
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1994
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
1 1.39376451D+00 3.49478558D-02 *** CCRED WARNING **** COMPLEX VALUE.
2 1.39376451D+00-3.49478558D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 1.39376451
2 1.39376451
3 1.39729755
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
1 0.03494786
2 -0.03494786
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7413885098 20.1742075885
2 1.1821632572 32.1682985893
3 1.3889630199 37.7956063872
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -198.340724819246020
@@ 8 2 -197.899950071875509
@@ 8 3 -197.693150309153879
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.1742 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0930 %
Double Excitation Contribution : 99.9070 %
||T1||/||T2|| : 0.0305
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 12 | | -0.017310 |
| 3 6 | 1 1 | 10 | | 0.017310 |
| 6 3 | 1 1 | 6 | | 0.010689 |
| 7 2 | 1 1 | 4 | | -0.010689 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 18 7 | 624 | -0.701181 |
| 3 1 5 2 | 2 2 2 1 | 17 8 | 1175 | 0.701181 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9920
Printed all single excitations greater than 0.006099
Printed all double excitations greater than 0.199907
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 32.1683 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.0603 %
Double Excitation Contribution : 98.9397 %
||T1||/||T2|| : 0.1035
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 12 | | -0.067011 |
| 3 6 | 1 1 | 10 | | -0.067011 |
| 6 3 | 1 1 | 6 | | -0.027051 |
| 7 2 | 1 1 | 4 | | -0.027051 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 18 7 | 624 | -0.685564 |
| 3 1 5 2 | 2 2 2 1 | 17 8 | 1175 | -0.685564 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9749
Printed all single excitations greater than 0.020595
Printed all double excitations greater than 0.198937
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 37.7956 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0920 %
Double Excitation Contribution : 2.9080 %
||T1||/||T2|| : 5.7783
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 12 | | -0.689904 |
| 3 6 | 1 1 | 10 | | 0.689904 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 4 2 3 1 | 16 5 | 160 | 0.067012 |
| 5 3 1 2 | 6 2 3 1 | 18 5 | 162 | -0.067013 |
| 7 3 3 2 | 2 2 1 1 | 22 5 | 166 | -0.041449 |
| 1 3 5 2 | 2 2 1 1 | 24 5 | 168 | 0.041449 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9820
Printed all single excitations greater than 0.197071
Printed all double excitations greater than 0.034105
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3975
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 0.7452984435 20.2806022981
2 1.0933005601 29.7502215981
3 1.3460066764 36.6267048207
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -198.336814885494192
@@ 8 2 -197.988812768917171
@@ 8 3 -197.736106652628592
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.2806 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3770 %
Double Excitation Contribution (+/-): 0.0632 % / 99.5599 %
||T1||/||T2|| : 0.0615
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 12 | | 0.035072 |
| 3 6 | 1 1 | 10 | | 0.035072 |
| 6 3 | 1 1 | 6 | | -0.021038 |
| 7 2 | 1 1 | 4 | | -0.021038 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 18 7 | (-) 624 | 0.699968 |
| 3 1 5 2 | 2 2 2 1 | 17 8 | (-) 1175 | 0.699968 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9916
Printed all single excitations greater than 0.012279
Printed all double excitations greater than 0.199623
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 29.7502 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.5208 %
Double Excitation Contribution (+/-): 0.0872 % / 97.3919 %
||T1||/||T2|| : 0.1608
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 12 | | 0.100316 |
| 3 6 | 1 1 | 10 | | -0.100316 |
| 6 3 | 1 1 | 6 | | 0.047270 |
| 7 2 | 1 1 | 4 | | -0.047270 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 18 7 | (-) 624 | 0.680269 |
| 3 1 5 2 | 2 2 2 1 | 17 8 | (-) 1175 | -0.680269 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9747
Printed all single excitations greater than 0.031754
Printed all double excitations greater than 0.197463
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 36.6267 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0950 %
Double Excitation Contribution (+/-): 0.2576 % / 0.6474 %
||T1||/||T2|| : 10.4642
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 12 | | 0.689016 |
| 3 6 | 1 1 | 10 | | 0.689016 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 4 2 3 1 | 16 5 | (-) 160 | 0.031730 |
| 5 3 1 2 | 6 2 3 1 | 18 5 | (-) 162 | 0.031730 |
| 6 4 1 2 | 1 1 3 1 | 5 7 | (+) 611 | -0.025025 |
| 7 1 1 2 | 1 2 3 1 | 5 8 | (+) 1163 | -0.025025 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9761
Printed all single excitations greater than 0.199093
Printed all double excitations greater than 0.019026
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 35
Number of t2 amplitudes : 2582
Total number of amplitudes in ccsd : 2617
Iter. 1: Coupled cluster RSTAR energy : -199.0821133290278340
Iter. 1: Coupled cluster CC3 energy : -199.0888631446785837
Iter. 2: Coupled cluster CC3 energy : -199.0885708198956934
Iter. 3: Coupled cluster CC3 energy : -199.0889485560968239
Iter. 4: Coupled cluster CC3 energy : -199.0889775858240966
Iter. 5: Coupled cluster CC3 energy : -199.0889621294928702
Iter. 6: Coupled cluster CC3 energy : -199.0889640637161051
Iter. 7: Coupled cluster CC3 energy : -199.0889640324938057
Iter. 8: Coupled cluster CC3 energy : -199.0889640870950927
Iter. 9: Coupled cluster CC3 energy : -199.0889640612944902
Iter. 10: Coupled cluster CC3 energy : -199.0889640364572415
Iter. 11: Coupled cluster CC3 energy : -199.0889640391854130
CC3 energy converged to within 0.10D-07 is -199.088964039185
Final 2-norm of the CC vector function: 1.03765716D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -198.6845117265
Total RSTAR energy: -199.0821133290
Total CC3 energy: -199.0889640392
+--------------------------------------------+
! 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: 2617
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= 1.033237
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5385440254 14.6545283890
2 0.5555923900 15.1184379887
3 0.9867964256 26.8520966746
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.550420013789818
@@ 1 2 -198.533371649176871
@@ 1 3 -198.102167613564291
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.6545 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1132 %
Double Excitation Contribution : 99.8868 %
||T1||/||T2|| : 0.0337
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 32 | | -0.020984 |
| 6 6 | 2 1 | 33 | | -0.008960 |
| 7 7 | 1 1 | 34 | | 0.020984 |
| 7 7 | 2 1 | 35 | | 0.008960 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | -0.654296 |
| 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | 0.654296 |
| 5 5 2 2 | 1 1 1 1 | 7 7 | 1967 | 0.231520 |
| 5 5 3 3 | 1 1 1 1 | 8 8 | 2251 | -0.231520 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9821
Printed all single excitations greater than 0.006730
Printed all double excitations greater than 0.199887
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.1184 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.8633 %
Double Excitation Contribution : 99.1367 %
||T1||/||T2|| : 0.0933
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 2 | 26 | | -0.085629 |
| 6 6 | 1 1 | 32 | | 0.021110 |
| 7 7 | 1 1 | 34 | | 0.021110 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | 0.639490 |
| 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | 0.639490 |
| 5 5 2 2 | 1 1 1 1 | 7 7 | 1967 | -0.258010 |
| 5 5 3 3 | 1 1 1 1 | 8 8 | 2251 | -0.258010 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9794
Printed all single excitations greater than 0.018582
Printed all double excitations greater than 0.199135
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.8521 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 64.4252 %
Double Excitation Contribution : 35.5748 %
||T1||/||T2|| : 1.3457
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 2 | 26 | | 0.795381 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 3 3 | 13 13 | 1364 | 0.437206 |
| 5 5 2 2 | 1 1 1 1 | 7 7 | 1967 | -0.240453 |
| 5 5 3 3 | 1 1 1 1 | 8 8 | 2251 | -0.240453 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9692
Printed all single excitations greater than 0.160531
Printed all double excitations greater than 0.119289
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= 0.986796
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.539743 14.687152
2 0.556681 15.148049
3 0.987449 26.869843
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= 0.987449
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.539727 14.686709
2 0.556666 15.147647
3 0.987443 26.869698
Converged root to diff. 0.000005 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -198.101520783765835
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.6867 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1137 %
Double Excitation Contribution : 99.8863 %
||T1||/||T2|| : 0.0337
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 32 | | -0.021032 |
| 6 6 | 2 1 | 33 | | -0.008957 |
| 7 7 | 1 1 | 34 | | 0.021032 |
| 7 7 | 2 1 | 35 | | 0.008957 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | -0.654011 |
| 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | 0.654011 |
| 5 5 2 2 | 1 1 1 1 | 7 7 | 1967 | 0.232280 |
| 5 5 3 3 | 1 1 1 1 | 8 8 | 2251 | -0.232280 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9820
Printed all single excitations greater than 0.006743
Printed all double excitations greater than 0.199886
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.1476 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.8647 %
Double Excitation Contribution : 99.1353 %
||T1||/||T2|| : 0.0934
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 2 | 26 | | -0.085691 |
| 6 6 | 1 1 | 32 | | 0.021142 |
| 7 7 | 1 1 | 34 | | 0.021142 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | 0.639262 |
| 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | 0.639262 |
| 5 5 2 2 | 1 1 1 1 | 7 7 | 1967 | -0.258565 |
| 5 5 3 3 | 1 1 1 1 | 8 8 | 2251 | -0.258565 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9794
Printed all single excitations greater than 0.018598
Printed all double excitations greater than 0.199133
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.8697 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 64.6785 %
Double Excitation Contribution : 35.3215 %
||T1||/||T2|| : 1.3532
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 2 | 26 | | 0.796960 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 3 3 | 13 13 | 1364 | 0.436672 |
| 5 5 2 2 | 1 1 1 1 | 7 7 | 1967 | -0.238426 |
| 5 5 3 3 | 1 1 1 1 | 8 8 | 2251 | -0.238426 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9693
Printed all single excitations greater than 0.160846
Printed all double excitations greater than 0.118864
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= 0.556666
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.549725 14.958784
2 0.565803 15.396296
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= 0.565803
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.549529 14.953454
2 0.565625 15.391433
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= 0.565625
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.549533 14.953555
2 0.565628 15.391526
Converged root to diff. -0.000003 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -198.523335862307363
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.9536 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1165 %
Double Excitation Contribution : 99.8835 %
||T1||/||T2|| : 0.0341
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 32 | | -0.021314 |
| 6 6 | 2 1 | 33 | | -0.008942 |
| 7 7 | 1 1 | 34 | | 0.021314 |
| 7 7 | 2 1 | 35 | | 0.008942 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | -0.651768 |
| 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | 0.651768 |
| 5 5 2 2 | 1 1 1 1 | 7 7 | 1967 | 0.238227 |
| 5 5 3 3 | 1 1 1 1 | 8 8 | 2251 | -0.238227 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9819
Printed all single excitations greater than 0.006826
Printed all double excitations greater than 0.199883
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.3915 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.8774 %
Double Excitation Contribution : 99.1226 %
||T1||/||T2|| : 0.0941
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 2 | 26 | | -0.086268 |
| 6 6 | 1 1 | 32 | | 0.021417 |
| 7 7 | 1 1 | 34 | | 0.021417 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | 0.637472 |
| 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | 0.637472 |
| 5 5 2 2 | 1 1 1 1 | 7 7 | 1967 | -0.262865 |
| 5 5 3 3 | 1 1 1 1 | 8 8 | 2251 | -0.262865 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9794
Printed all single excitations greater than 0.018734
Printed all double excitations greater than 0.199121
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.549533
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.549876 14.962883
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.549876
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.549869 14.962691
Converged root to diff. 0.000007 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -198.539095261173969
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.9627 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1166 %
Double Excitation Contribution : 99.8834 %
||T1||/||T2|| : 0.0342
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 32 | | -0.021325 |
| 6 6 | 2 1 | 33 | | -0.008942 |
| 7 7 | 1 1 | 34 | | 0.021325 |
| 7 7 | 2 1 | 35 | | 0.008942 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | -0.651716 |
| 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | 0.651716 |
| 5 5 2 2 | 1 1 1 1 | 7 7 | 1967 | 0.238353 |
| 5 5 3 3 | 1 1 1 1 | 8 8 | 2251 | -0.238353 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9819
Printed all single excitations greater than 0.006829
Printed all double excitations greater than 0.199883
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 5199
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= 1.473908
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.9806203656 26.6840375314
2 1.3867978215 37.7366883413
3 1.4698135514 39.9956612635
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.108343673622443
@@ 1 2 -197.702166217726386
@@ 1 3 -197.619150487807985
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 26.6840 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5531 %
Double Excitation Contribution (+/-): 0.1771 % / 1.2698 %
||T1||/||T2|| : 8.2530
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 2 | 26 | | 0.981415 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 3 2 | 13 7 | (-) 1358 | 0.057990 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9831
Printed all single excitations greater than 0.198548
Printed all double excitations greater than 0.024058
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 37.7367 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5700 %
Double Excitation Contribution (+/-): 0.0829 % / 0.3471 %
||T1||/||T2|| : 15.2173
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 16 | | -0.478193 |
| 3 3 | 1 1 | 18 | | -0.478193 |
| 6 6 | 1 1 | 32 | | -0.497846 |
| 7 7 | 1 1 | 34 | | -0.497846 |
+-----------------------------------------------------------------------------+
| 5 2 6 1 | 1 1 1 3 | 17 5 | (-) 771 | -0.019245 |
| 5 3 7 1 | 1 1 1 3 | 18 5 | (-) 1064 | -0.019245 |
| 2 5 6 1 | 1 1 1 3 | 33 13 | (-) 1814 | 0.013212 |
| 3 5 7 1 | 1 1 1 3 | 35 13 | (-) 1881 | 0.013212 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.199570
Printed all double excitations greater than 0.013115
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 39.9957 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5116 %
Double Excitation Contribution (+/-): 0.0571 % / 0.4313 %
||T1||/||T2|| : 14.2744
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 16 | | 0.476552 |
| 3 3 | 1 1 | 18 | | -0.476552 |
| 6 6 | 1 1 | 32 | | 0.519929 |
| 7 7 | 1 1 | 34 | | -0.519929 |
+-----------------------------------------------------------------------------+
| 5 2 6 1 | 1 1 1 3 | 17 5 | (-) 771 | 0.021179 |
| 5 3 7 1 | 1 1 1 3 | 18 5 | (-) 1064 | -0.021179 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9979
Printed all single excitations greater than 0.199511
Printed all double excitations greater than 0.013977
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= 1.469814
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.980620 26.684038
2 1.386801 37.736771
3 1.469817 39.995762
Converged root to diff. -0.000004 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -197.619146771404445
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 26.6840 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5531 %
Double Excitation Contribution (+/-): 0.1771 % / 1.2698 %
||T1||/||T2|| : 8.2530
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 2 | 26 | | 0.981415 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 3 2 | 13 7 | (-) 1358 | 0.057990 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9831
Printed all single excitations greater than 0.198548
Printed all double excitations greater than 0.024058
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 37.7368 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5700 %
Double Excitation Contribution (+/-): 0.0829 % / 0.3471 %
||T1||/||T2|| : 15.2173
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 16 | | -0.478193 |
| 3 3 | 1 1 | 18 | | -0.478193 |
| 6 6 | 1 1 | 32 | | -0.497846 |
| 7 7 | 1 1 | 34 | | -0.497846 |
+-----------------------------------------------------------------------------+
| 5 2 6 1 | 1 1 1 3 | 17 5 | (-) 771 | -0.019245 |
| 5 3 7 1 | 1 1 1 3 | 18 5 | (-) 1064 | -0.019245 |
| 2 5 6 1 | 1 1 1 3 | 33 13 | (-) 1814 | 0.013212 |
| 3 5 7 1 | 1 1 1 3 | 35 13 | (-) 1881 | 0.013212 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.199570
Printed all double excitations greater than 0.013115
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 39.9958 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5116 %
Double Excitation Contribution (+/-): 0.0571 % / 0.4313 %
||T1||/||T2|| : 14.2744
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 16 | | 0.476552 |
| 3 3 | 1 1 | 18 | | -0.476552 |
| 6 6 | 1 1 | 32 | | 0.519929 |
| 7 7 | 1 1 | 34 | | -0.519929 |
+-----------------------------------------------------------------------------+
| 5 2 6 1 | 1 1 1 3 | 17 5 | (-) 771 | 0.021179 |
| 5 3 7 1 | 1 1 1 3 | 18 5 | (-) 1064 | -0.021179 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9979
Printed all single excitations greater than 0.199511
Printed all double excitations greater than 0.013977
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= 1.386801
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.980703 26.686287
2 1.386874 37.738754
Converged root to diff. -0.000073 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -197.702090298358996
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 26.6863 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5561 %
Double Excitation Contribution (+/-): 0.1769 % / 1.2670 %
||T1||/||T2|| : 8.2618
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 2 | 26 | | 0.981430 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 3 2 | 13 7 | (-) 1358 | 0.057892 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9831
Printed all single excitations greater than 0.198551
Printed all double excitations greater than 0.024032
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 37.7388 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5713 %
Double Excitation Contribution (+/-): 0.0828 % / 0.3460 %
||T1||/||T2|| : 15.2393
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 16 | | -0.478190 |
| 3 3 | 1 1 | 18 | | -0.478190 |
| 6 6 | 1 1 | 32 | | -0.497844 |
| 7 7 | 1 1 | 34 | | -0.497844 |
+-----------------------------------------------------------------------------+
| 5 2 6 1 | 1 1 1 3 | 17 5 | (-) 771 | -0.019184 |
| 5 3 7 1 | 1 1 1 3 | 18 5 | (-) 1064 | -0.019184 |
| 2 5 6 1 | 1 1 1 3 | 33 13 | (-) 1814 | 0.013184 |
| 3 5 7 1 | 1 1 1 3 | 35 13 | (-) 1881 | 0.013184 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.199571
Printed all double excitations greater than 0.013096
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.980703
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.981058 26.695943
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.981058
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.981058 26.695943
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -198.107906171740268
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 26.6959 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5692 %
Double Excitation Contribution (+/-): 0.1760 % / 1.2548 %
||T1||/||T2|| : 8.3002
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 2 | 26 | | 0.981505 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 3 2 | 13 7 | (-) 1358 | 0.057453 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.198564
Printed all double excitations greater than 0.023923
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2254
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= 1.355348
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2647398311 7.2039372608
2 1.0639031976 28.9502786732
3 1.3494571177 36.7205961049
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -198.824224208048264
@@ 2 2 -198.025060841546804
@@ 2 3 -197.739506921473350
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2039 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4833 %
Double Excitation Contribution : 5.5167 %
||T1||/||T2|| : 4.1384
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 17 | | 0.966154 |
+-----------------------------------------------------------------------------+
| 2 5 5 1 | 1 4 2 2 | 16 10 | 1327 | -0.052085 |
| 1 5 6 1 | 5 4 1 2 | 22 10 | 1333 | 0.181252 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.194405
Printed all double excitations greater than 0.046975
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 28.9503 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.0404 %
Double Excitation Contribution : 96.9596 %
||T1||/||T2|| : 0.1771
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 8 | | 0.055019 |
| 5 6 | 1 1 | 17 | | 0.151386 |
| 5 6 | 2 1 | 18 | | 0.047072 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 5 1 1 2 | 11 26 | 586 | 0.291432 |
| 1 5 6 1 | 5 4 1 2 | 22 10 | 1333 | -0.923986 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9833
Printed all single excitations greater than 0.034873
Printed all double excitations greater than 0.196936
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 36.7206 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.4448 %
Double Excitation Contribution : 11.5552 %
||T1||/||T2|| : 2.7666
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 2 1 | 18 | | 0.926306 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 5 1 1 2 | 11 26 | 586 | 0.148092 |
| 5 5 6 5 | 1 1 1 2 | 17 26 | 592 | 0.121897 |
| 5 5 6 5 | 3 1 1 2 | 19 26 | 594 | 0.075610 |
| 5 5 2 1 | 6 6 1 2 | 12 12 | 1369 | 0.102943 |
| 1 5 6 1 | 5 4 1 2 | 22 10 | 1333 | 0.070402 |
| 6 1 1 5 | 2 1 2 2 | 4 28 | 1729 | 0.122186 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9649
Printed all single excitations greater than 0.188090
Printed all double excitations greater than 0.067986
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= 1.349457
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.264746 7.204093
2 1.064060 28.954553
3 1.349471 36.720973
Converged root to diff. -0.000014 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -197.739493061545431
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2041 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4846 %
Double Excitation Contribution : 5.5154 %
||T1||/||T2|| : 4.1390
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 17 | | 0.966161 |
+-----------------------------------------------------------------------------+
| 2 5 5 1 | 1 4 2 2 | 16 10 | 1327 | -0.052089 |
| 1 5 6 1 | 5 4 1 2 | 22 10 | 1333 | 0.181217 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.194406
Printed all double excitations greater than 0.046970
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 28.9546 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.0412 %
Double Excitation Contribution : 96.9588 %
||T1||/||T2|| : 0.1771
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 8 | | 0.055037 |
| 5 6 | 1 1 | 17 | | 0.151377 |
| 5 6 | 2 1 | 18 | | 0.047156 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 5 1 1 2 | 11 26 | 586 | 0.291474 |
| 1 5 6 1 | 5 4 1 2 | 22 10 | 1333 | -0.923966 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9833
Printed all single excitations greater than 0.034878
Printed all double excitations greater than 0.196935
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 36.7210 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.4477 %
Double Excitation Contribution : 11.5523 %
||T1||/||T2|| : 2.7670
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 2 1 | 18 | | 0.926326 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 5 1 1 2 | 11 26 | 586 | 0.148047 |
| 5 5 6 5 | 1 1 1 2 | 17 26 | 592 | 0.121885 |
| 5 5 6 5 | 3 1 1 2 | 19 26 | 594 | 0.075601 |
| 5 5 2 1 | 6 6 1 2 | 12 12 | 1369 | 0.102923 |
| 1 5 6 1 | 5 4 1 2 | 22 10 | 1333 | 0.070436 |
| 6 1 1 5 | 2 1 2 2 | 4 28 | 1729 | 0.122164 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9649
Printed all single excitations greater than 0.188093
Printed all double excitations greater than 0.067977
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= 1.064060
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.265036 7.211990
2 1.071181 29.148305
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= 1.071181
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.265029 7.211810
2 1.071016 29.143816
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= 1.071016
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.265029 7.211814
2 1.071019 29.143923
Converged root to diff. -0.000004 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -198.017944541419268
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2118 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5505 %
Double Excitation Contribution : 5.4495 %
||T1||/||T2|| : 4.1654
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 17 | | 0.966513 |
+-----------------------------------------------------------------------------+
| 2 5 5 1 | 1 4 2 2 | 16 10 | 1327 | -0.052041 |
| 1 5 6 1 | 5 4 1 2 | 22 10 | 1333 | 0.179670 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.194474
Printed all double excitations greater than 0.046688
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 29.1439 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.0742 %
Double Excitation Contribution : 96.9258 %
||T1||/||T2|| : 0.1781
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 8 | | 0.055389 |
| 5 6 | 1 1 | 17 | | 0.151005 |
| 5 6 | 2 1 | 18 | | 0.050584 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 5 1 1 2 | 11 26 | 586 | 0.294406 |
| 1 5 6 1 | 5 4 1 2 | 22 10 | 1333 | -0.922697 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9831
Printed all single excitations greater than 0.035067
Printed all double excitations greater than 0.196902
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.265029
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.265761 7.231722
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.265761
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.265760 7.231708
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -198.823203658876821
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2317 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6972 %
Double Excitation Contribution : 5.3028 %
||T1||/||T2|| : 4.2259
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 17 | | 0.967299 |
+-----------------------------------------------------------------------------+
| 2 5 5 1 | 1 4 2 2 | 16 10 | 1327 | -0.051913 |
| 1 5 6 1 | 5 4 1 2 | 22 10 | 1333 | 0.176181 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9846
Printed all single excitations greater than 0.194625
Printed all double excitations greater than 0.046056
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 4485
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= 1.323788
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2089103454 5.6847396736
2 1.0197526912 27.7488822802
3 1.3074539333 35.5776313163
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -198.880053693805849
@@ 2 2 -198.069211347955275
@@ 2 3 -197.781510105867596
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6847 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7281 %
Double Excitation Contribution (+/-): 0.1628 % / 1.1091 %
||T1||/||T2|| : 8.8104
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 17 | | 0.986256 |
+-----------------------------------------------------------------------------+
| 1 5 6 1 | 5 4 1 2 | 22 10 | (-) 1333 | -0.071972 |
| 1 5 6 1 | 2 5 1 2 | 19 11 | (-) 1353 | 0.031704 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9894
Printed all single excitations greater than 0.198724
Printed all double excitations greater than 0.022556
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 27.7489 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.5570 %
Double Excitation Contribution (+/-): 1.6035 % / 91.8395 %
||T1||/||T2|| : 0.2649
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 8 | | -0.114363 |
| 1 2 | 3 1 | 9 | | 0.058246 |
| 5 6 | 1 1 | 17 | | -0.201844 |
| 5 6 | 2 1 | 18 | | -0.060955 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 5 1 1 2 | 11 26 | (-) 586 | 0.225718 |
| 1 5 6 1 | 5 4 1 2 | 22 10 | (-) 1333 | -0.915743 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9749
Printed all single excitations greater than 0.051213
Printed all double excitations greater than 0.193332
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 35.5776 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 80.0059 %
Double Excitation Contribution (+/-): 0.4271 % / 19.5670 %
||T1||/||T2|| : 2.0004
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 2 1 | 18 | | 0.861985 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 5 1 1 2 | 11 26 | (-) 586 | -0.402021 |
| 1 5 6 1 | 5 4 1 2 | 22 10 | (-) 1333 | -0.098090 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9562
Printed all single excitations greater than 0.178892
Printed all double excitations greater than 0.089430
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= 1.307454
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.208919 5.684974
2 1.020192 27.760827
3 1.307723 35.584956
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= 1.307723
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.208919 5.684973
2 1.020185 27.760634
3 1.307722 35.584914
Converged root to diff. 0.000002 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -197.781242486589491
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6850 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7288 %
Double Excitation Contribution (+/-): 0.1628 % / 1.1084 %
||T1||/||T2|| : 8.8129
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 17 | | 0.986261 |
+-----------------------------------------------------------------------------+
| 1 5 6 1 | 5 4 1 2 | 22 10 | (-) 1333 | -0.071931 |
| 1 5 6 1 | 2 5 1 2 | 19 11 | (-) 1353 | 0.031702 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9894
Printed all single excitations greater than 0.198725
Printed all double excitations greater than 0.022549
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 27.7606 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.5635 %
Double Excitation Contribution (+/-): 1.6041 % / 91.8324 %
||T1||/||T2|| : 0.2650
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 8 | | -0.114422 |
| 1 2 | 3 1 | 9 | | 0.058250 |
| 5 6 | 1 1 | 17 | | -0.201816 |
| 5 6 | 2 1 | 18 | | -0.061366 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 5 1 1 2 | 11 26 | (-) 586 | 0.226031 |
| 1 5 6 1 | 5 4 1 2 | 22 10 | (-) 1333 | -0.915613 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9749
Printed all single excitations greater than 0.051239
Printed all double excitations greater than 0.193325
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 35.5849 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 80.4593 %
Double Excitation Contribution (+/-): 0.4264 % / 19.1143 %
||T1||/||T2|| : 2.0292
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 2 1 | 18 | | 0.864552 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 5 1 1 2 | 11 26 | (-) 586 | -0.396792 |
| 1 5 6 1 | 5 4 1 2 | 22 10 | (-) 1333 | -0.097087 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9562
Printed all single excitations greater than 0.179398
Printed all double excitations greater than 0.088410
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= 1.020185
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.209151 5.691280
2 1.027388 27.956648
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= 1.027388
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.209147 5.691177
2 1.027219 27.952052
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= 1.027219
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.209147 5.691178
2 1.027223 27.952156
Converged root to diff. -0.000004 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -198.061741159813891
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6912 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7422 %
Double Excitation Contribution (+/-): 0.1623 % / 1.0955 %
||T1||/||T2|| : 8.8603
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 17 | | 0.986346 |
+-----------------------------------------------------------------------------+
| 1 5 6 1 | 5 4 1 2 | 22 10 | (-) 1333 | -0.071273 |
| 1 5 6 1 | 2 5 1 2 | 19 11 | (-) 1353 | 0.031573 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9894
Printed all single excitations greater than 0.198738
Printed all double excitations greater than 0.022430
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 27.9522 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.6775 %
Double Excitation Contribution (+/-): 1.6093 % / 91.7133 %
||T1||/||T2|| : 0.2675
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 8 | | -0.115401 |
| 1 2 | 3 1 | 9 | | 0.058381 |
| 5 6 | 1 1 | 17 | | -0.201260 |
| 5 6 | 2 1 | 18 | | -0.068209 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 5 1 1 2 | 11 26 | (-) 586 | 0.230834 |
| 1 5 6 1 | 5 4 1 2 | 22 10 | (-) 1333 | -0.913531 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9745
Printed all single excitations greater than 0.051682
Printed all double excitations greater than 0.193207
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.209147
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.209729 5.707009
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.209729
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.209729 5.707009
Converged root to diff. -0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -198.879235305846237
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7070 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7715 %
Double Excitation Contribution (+/-): 0.1612 % / 1.0673 %
||T1||/||T2|| : 8.9667
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 17 | | 0.986533 |
+-----------------------------------------------------------------------------+
| 1 5 6 1 | 5 4 1 2 | 22 10 | (-) 1333 | -0.069818 |
| 1 5 6 1 | 2 5 1 2 | 19 11 | (-) 1353 | 0.031295 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9895
Printed all single excitations greater than 0.198768
Printed all double excitations greater than 0.022167
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2254
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= 1.355348
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2647398311 7.2039372608
2 1.0639031976 28.9502786732
3 1.3494571177 36.7205961049
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -198.824224208048292
@@ 3 2 -198.025060841546804
@@ 3 3 -197.739506921473350
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2039 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4833 %
Double Excitation Contribution : 5.5167 %
||T1||/||T2|| : 4.1384
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 18 | | 0.966154 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 2 6 3 2 | 6 12 | 1363 | -0.052085 |
| 5 5 3 1 | 5 6 1 2 | 12 12 | 1369 | 0.181252 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.194405
Printed all double excitations greater than 0.046975
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 28.9503 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.0404 %
Double Excitation Contribution : 96.9596 %
||T1||/||T2|| : 0.1771
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 9 | | 0.055019 |
| 5 7 | 1 1 | 18 | | 0.151386 |
| 5 7 | 2 1 | 19 | | 0.047072 |
+-----------------------------------------------------------------------------+
| 5 5 7 5 | 6 2 1 2 | 23 27 | 621 | 0.291432 |
| 5 5 3 1 | 5 6 1 2 | 12 12 | 1369 | -0.923986 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9833
Printed all single excitations greater than 0.034873
Printed all double excitations greater than 0.196936
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 36.7206 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.4448 %
Double Excitation Contribution : 11.5552 %
||T1||/||T2|| : 2.7666
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 2 1 | 19 | | 0.926306 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 3 3 2 | 6 28 | 627 | 0.075610 |
| 1 5 3 5 | 1 3 1 2 | 8 28 | 629 | 0.121897 |
| 5 5 7 5 | 6 2 1 2 | 23 27 | 621 | 0.148092 |
| 7 5 1 1 | 2 2 1 3 | 2 14 | 1405 | 0.102943 |
| 5 5 3 1 | 5 6 1 2 | 12 12 | 1369 | 0.070402 |
| 3 1 5 5 | 2 2 2 2 | 17 29 | 1765 | 0.122186 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9649
Printed all single excitations greater than 0.188090
Printed all double excitations greater than 0.067986
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= 1.349457
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.264746 7.204093
2 1.064060 28.954553
3 1.349471 36.720973
Converged root to diff. -0.000014 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -197.739493061545431
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2041 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4846 %
Double Excitation Contribution : 5.5154 %
||T1||/||T2|| : 4.1390
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 18 | | 0.966161 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 2 6 3 2 | 6 12 | 1363 | -0.052089 |
| 5 5 3 1 | 5 6 1 2 | 12 12 | 1369 | 0.181217 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.194406
Printed all double excitations greater than 0.046970
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 28.9546 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.0412 %
Double Excitation Contribution : 96.9588 %
||T1||/||T2|| : 0.1771
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 9 | | 0.055037 |
| 5 7 | 1 1 | 18 | | 0.151377 |
| 5 7 | 2 1 | 19 | | 0.047156 |
+-----------------------------------------------------------------------------+
| 5 5 7 5 | 6 2 1 2 | 23 27 | 621 | 0.291474 |
| 5 5 3 1 | 5 6 1 2 | 12 12 | 1369 | -0.923966 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9833
Printed all single excitations greater than 0.034878
Printed all double excitations greater than 0.196935
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 36.7210 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.4477 %
Double Excitation Contribution : 11.5523 %
||T1||/||T2|| : 2.7670
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 2 1 | 19 | | 0.926326 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 3 3 2 | 6 28 | 627 | 0.075601 |
| 1 5 3 5 | 1 3 1 2 | 8 28 | 629 | 0.121885 |
| 5 5 7 5 | 6 2 1 2 | 23 27 | 621 | 0.148047 |
| 7 5 1 1 | 2 2 1 3 | 2 14 | 1405 | 0.102923 |
| 5 5 3 1 | 5 6 1 2 | 12 12 | 1369 | 0.070436 |
| 3 1 5 5 | 2 2 2 2 | 17 29 | 1765 | 0.122164 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9649
Printed all single excitations greater than 0.188093
Printed all double excitations greater than 0.067977
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= 1.064060
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.265036 7.211990
2 1.071181 29.148305
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= 1.071181
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.265029 7.211810
2 1.071016 29.143816
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= 1.071016
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.265029 7.211814
2 1.071019 29.143923
Converged root to diff. -0.000004 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -198.017944541419268
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2118 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5505 %
Double Excitation Contribution : 5.4495 %
||T1||/||T2|| : 4.1654
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 18 | | 0.966513 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 2 6 3 2 | 6 12 | 1363 | -0.052041 |
| 5 5 3 1 | 5 6 1 2 | 12 12 | 1369 | 0.179670 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.194474
Printed all double excitations greater than 0.046688
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 29.1439 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.0742 %
Double Excitation Contribution : 96.9258 %
||T1||/||T2|| : 0.1781
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 9 | | 0.055389 |
| 5 7 | 1 1 | 18 | | 0.151005 |
| 5 7 | 2 1 | 19 | | 0.050584 |
+-----------------------------------------------------------------------------+
| 5 5 7 5 | 6 2 1 2 | 23 27 | 621 | 0.294406 |
| 5 5 3 1 | 5 6 1 2 | 12 12 | 1369 | -0.922697 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9831
Printed all single excitations greater than 0.035067
Printed all double excitations greater than 0.196902
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.265029
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.265761 7.231722
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.265761
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.265760 7.231708
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -198.823203658876821
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2317 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6972 %
Double Excitation Contribution : 5.3028 %
||T1||/||T2|| : 4.2259
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 18 | | 0.967299 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 2 6 3 2 | 6 12 | 1363 | -0.051913 |
| 5 5 3 1 | 5 6 1 2 | 12 12 | 1369 | 0.176181 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9846
Printed all single excitations greater than 0.194625
Printed all double excitations greater than 0.046056
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 4485
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= 1.323788
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2089103454 5.6847396736
2 1.0197526912 27.7488822802
3 1.3074539333 35.5776313163
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -198.880053693805849
@@ 3 2 -198.069211347955275
@@ 3 3 -197.781510105867625
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6847 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7281 %
Double Excitation Contribution (+/-): 0.1628 % / 1.1091 %
||T1||/||T2|| : 8.8104
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 18 | | 0.986256 |
+-----------------------------------------------------------------------------+
| 5 5 3 1 | 5 6 1 2 | 12 12 | (-) 1369 | -0.071972 |
| 5 5 3 1 | 4 1 1 3 | 11 13 | (-) 1391 | 0.031704 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9894
Printed all single excitations greater than 0.198724
Printed all double excitations greater than 0.022556
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 27.7489 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.5570 %
Double Excitation Contribution (+/-): 1.6035 % / 91.8395 %
||T1||/||T2|| : 0.2649
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 9 | | -0.114363 |
| 1 3 | 3 1 | 10 | | 0.058246 |
| 5 7 | 1 1 | 18 | | -0.201844 |
| 5 7 | 2 1 | 19 | | -0.060955 |
+-----------------------------------------------------------------------------+
| 5 5 7 5 | 6 2 1 2 | 23 27 | (-) 621 | 0.225718 |
| 5 5 3 1 | 5 6 1 2 | 12 12 | (-) 1369 | -0.915743 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9749
Printed all single excitations greater than 0.051213
Printed all double excitations greater than 0.193332
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 35.5776 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 80.0059 %
Double Excitation Contribution (+/-): 0.4271 % / 19.5670 %
||T1||/||T2|| : 2.0004
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 2 1 | 19 | | 0.861985 |
+-----------------------------------------------------------------------------+
| 5 5 7 5 | 6 2 1 2 | 23 27 | (-) 621 | -0.402021 |
| 5 5 3 1 | 5 6 1 2 | 12 12 | (-) 1369 | -0.098090 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9562
Printed all single excitations greater than 0.178892
Printed all double excitations greater than 0.089430
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= 1.307454
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.208919 5.684974
2 1.020192 27.760827
3 1.307723 35.584956
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= 1.307723
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.208919 5.684973
2 1.020185 27.760634
3 1.307722 35.584914
Converged root to diff. 0.000002 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -197.781242486589491
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6850 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7288 %
Double Excitation Contribution (+/-): 0.1628 % / 1.1084 %
||T1||/||T2|| : 8.8129
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 18 | | 0.986261 |
+-----------------------------------------------------------------------------+
| 5 5 3 1 | 5 6 1 2 | 12 12 | (-) 1369 | -0.071931 |
| 5 5 3 1 | 4 1 1 3 | 11 13 | (-) 1391 | 0.031702 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9894
Printed all single excitations greater than 0.198725
Printed all double excitations greater than 0.022549
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 27.7606 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.5635 %
Double Excitation Contribution (+/-): 1.6041 % / 91.8324 %
||T1||/||T2|| : 0.2650
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 9 | | -0.114422 |
| 1 3 | 3 1 | 10 | | 0.058250 |
| 5 7 | 1 1 | 18 | | -0.201816 |
| 5 7 | 2 1 | 19 | | -0.061366 |
+-----------------------------------------------------------------------------+
| 5 5 7 5 | 6 2 1 2 | 23 27 | (-) 621 | 0.226031 |
| 5 5 3 1 | 5 6 1 2 | 12 12 | (-) 1369 | -0.915613 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9749
Printed all single excitations greater than 0.051239
Printed all double excitations greater than 0.193325
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 35.5849 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 80.4593 %
Double Excitation Contribution (+/-): 0.4264 % / 19.1143 %
||T1||/||T2|| : 2.0292
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 2 1 | 19 | | 0.864552 |
+-----------------------------------------------------------------------------+
| 5 5 7 5 | 6 2 1 2 | 23 27 | (-) 621 | -0.396792 |
| 5 5 3 1 | 5 6 1 2 | 12 12 | (-) 1369 | -0.097087 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9562
Printed all single excitations greater than 0.179398
Printed all double excitations greater than 0.088410
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= 1.020185
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.209151 5.691280
2 1.027388 27.956648
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= 1.027388
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.209147 5.691177
2 1.027219 27.952052
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= 1.027219
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.209147 5.691178
2 1.027223 27.952156
Converged root to diff. -0.000004 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -198.061741159813891
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6912 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7422 %
Double Excitation Contribution (+/-): 0.1623 % / 1.0955 %
||T1||/||T2|| : 8.8603
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 18 | | 0.986346 |
+-----------------------------------------------------------------------------+
| 5 5 3 1 | 5 6 1 2 | 12 12 | (-) 1369 | -0.071273 |
| 5 5 3 1 | 4 1 1 3 | 11 13 | (-) 1391 | 0.031573 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9894
Printed all single excitations greater than 0.198738
Printed all double excitations greater than 0.022430
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 27.9522 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.6775 %
Double Excitation Contribution (+/-): 1.6093 % / 91.7133 %
||T1||/||T2|| : 0.2675
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 9 | | -0.115401 |
| 1 3 | 3 1 | 10 | | 0.058381 |
| 5 7 | 1 1 | 18 | | -0.201260 |
| 5 7 | 2 1 | 19 | | -0.068209 |
+-----------------------------------------------------------------------------+
| 5 5 7 5 | 6 2 1 2 | 23 27 | (-) 621 | 0.230834 |
| 5 5 3 1 | 5 6 1 2 | 12 12 | (-) 1369 | -0.913531 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9745
Printed all single excitations greater than 0.051682
Printed all double excitations greater than 0.193207
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.209147
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.209729 5.707009
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.209729
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.209729 5.707009
Converged root to diff. -0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -198.879235305846265
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7070 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7715 %
Double Excitation Contribution (+/-): 0.1612 % / 1.0673 %
||T1||/||T2|| : 8.9667
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 18 | | 0.986533 |
+-----------------------------------------------------------------------------+
| 5 5 3 1 | 5 6 1 2 | 12 12 | (-) 1369 | -0.069818 |
| 5 5 3 1 | 4 1 1 3 | 11 13 | (-) 1391 | 0.031295 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9895
Printed all single excitations greater than 0.198768
Printed all double excitations greater than 0.022167
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1994
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= 1.535678
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5236139652 14.2482607848
2 1.0538027015 28.6754301924
3 1.5319178239 41.6856044833
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -198.565350073982103
@@ 4 2 -198.035161337670644
@@ 4 3 -197.557046215319929
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.2483 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0554 %
Double Excitation Contribution : 99.9446 %
||T1||/||T2|| : 0.0235
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 12 | | -0.014647 |
| 6 7 | 2 1 | 13 | | -0.006407 |
| 7 6 | 1 1 | 10 | | -0.014647 |
| 7 6 | 2 1 | 11 | | -0.006407 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 17 18 | 408 | -0.938726 |
| 8 5 2 2 | 1 2 1 1 | 7 8 | 1152 | 0.315422 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9906
Printed all single excitations greater than 0.004707
Printed all double excitations greater than 0.199945
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 28.6754 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1830 %
Double Excitation Contribution : 99.8170 %
||T1||/||T2|| : 0.0428
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 | 6 | | -0.026634 |
| 3 2 | 1 1 | 4 | | -0.026634 |
| 6 7 | 1 1 | 12 | | -0.011628 |
| 7 6 | 1 1 | 10 | | -0.011628 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 17 18 | 408 | -0.310950 |
| 8 5 2 2 | 1 2 1 1 | 7 8 | 1152 | -0.935853 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9870
Printed all single excitations greater than 0.008556
Printed all double excitations greater than 0.199817
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 41.6856 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6092 %
Double Excitation Contribution : 1.3908 %
||T1||/||T2|| : 8.4203
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 | 6 | | -0.446224 |
| 3 2 | 1 1 | 4 | | 0.446224 |
| 6 7 | 1 1 | 12 | | -0.542145 |
| 7 6 | 1 1 | 10 | | 0.542145 |
+-----------------------------------------------------------------------------+
| 7 5 2 1 | 1 4 1 2 | 4 10 | 1634 | 0.028620 |
| 3 5 6 1 | 2 3 1 3 | 11 15 | 1706 | -0.028620 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9938
Printed all single excitations greater than 0.198604
Printed all double excitations greater than 0.023586
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= 1.531918
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.523742 14.251735
2 1.054036 28.681785
3 1.531921 41.685701
Converged root to diff. -0.000004 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -197.557042681965584
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.2517 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0554 %
Double Excitation Contribution : 99.9446 %
||T1||/||T2|| : 0.0235
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 12 | | -0.014647 |
| 6 7 | 2 1 | 13 | | -0.006407 |
| 7 6 | 1 1 | 10 | | -0.014647 |
| 7 6 | 2 1 | 11 | | -0.006407 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 17 18 | 408 | -0.938680 |
| 8 5 2 2 | 1 2 1 1 | 7 8 | 1152 | 0.315559 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9906
Printed all single excitations greater than 0.004707
Printed all double excitations greater than 0.199945
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 28.6818 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1831 %
Double Excitation Contribution : 99.8169 %
||T1||/||T2|| : 0.0428
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 | 6 | | -0.026644 |
| 3 2 | 1 1 | 4 | | -0.026644 |
| 6 7 | 1 1 | 12 | | -0.011634 |
| 7 6 | 1 1 | 10 | | -0.011634 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 17 18 | 408 | -0.311079 |
| 8 5 2 2 | 1 2 1 1 | 7 8 | 1152 | -0.935801 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9870
Printed all single excitations greater than 0.008559
Printed all double excitations greater than 0.199817
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 41.6857 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6092 %
Double Excitation Contribution : 1.3908 %
||T1||/||T2|| : 8.4203
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 | 6 | | -0.446224 |
| 3 2 | 1 1 | 4 | | 0.446224 |
| 6 7 | 1 1 | 12 | | -0.542145 |
| 7 6 | 1 1 | 10 | | 0.542145 |
+-----------------------------------------------------------------------------+
| 7 5 2 1 | 1 4 1 2 | 4 10 | 1634 | 0.028620 |
| 3 5 6 1 | 2 3 1 3 | 11 15 | 1706 | -0.028620 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9938
Printed all single excitations greater than 0.198604
Printed all double excitations greater than 0.023586
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= 1.054036
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.537999 14.639710
2 1.079718 29.380608
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= 1.079718
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.537319 14.621188
2 1.078512 29.347797
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= 1.078512
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.537351 14.622065
2 1.078569 29.349351
Converged root to diff. -0.000057 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -198.010395210299862
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.6221 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0574 %
Double Excitation Contribution : 99.9426 %
||T1||/||T2|| : 0.0240
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 12 | | -0.014947 |
| 6 7 | 2 1 | 13 | | -0.006391 |
| 7 6 | 1 1 | 10 | | -0.014947 |
| 7 6 | 2 1 | 11 | | -0.006391 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 17 18 | 408 | -0.933863 |
| 8 5 2 2 | 1 2 1 1 | 7 8 | 1152 | 0.329194 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9905
Printed all single excitations greater than 0.004794
Printed all double excitations greater than 0.199943
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 29.3494 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2162 %
Double Excitation Contribution : 99.7838 %
||T1||/||T2|| : 0.0466
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 | 6 | | -0.028787 |
| 3 2 | 1 1 | 4 | | -0.028787 |
| 6 7 | 1 1 | 12 | | -0.013433 |
| 7 6 | 1 1 | 10 | | -0.013433 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 17 18 | 408 | -0.323527 |
| 8 5 2 2 | 1 2 1 1 | 7 8 | 1152 | -0.930195 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9859
Printed all single excitations greater than 0.009300
Printed all double excitations greater than 0.199784
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.537351
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.550131 14.969837
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.550131
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.549863 14.962524
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.549863
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.549868 14.962678
Converged root to diff. -0.000006 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -198.539095711357930
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.9627 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0593 %
Double Excitation Contribution : 99.9407 %
||T1||/||T2|| : 0.0244
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 12 | | -0.015211 |
| 6 7 | 2 1 | 13 | | -0.006381 |
| 7 6 | 1 1 | 10 | | -0.015211 |
| 7 6 | 2 1 | 11 | | -0.006381 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 17 18 | 408 | -0.929850 |
| 8 5 2 2 | 1 2 1 1 | 7 8 | 1152 | 0.340104 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9904
Printed all single excitations greater than 0.004871
Printed all double excitations greater than 0.199941
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3975
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= 1.473907
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4960697806 13.4987453961
2 0.9855961164 26.8194345985
3 1.4698135740 39.9956618785
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -198.592894258539872
@@ 4 2 -198.103367922811287
@@ 4 3 -197.619150465207127
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.4987 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2125 %
Double Excitation Contribution (+/-): 0.0647 % / 99.7228 %
||T1||/||T2|| : 0.0462
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 12 | | -0.029125 |
| 6 7 | 2 1 | 13 | | -0.013069 |
| 7 6 | 1 1 | 10 | | 0.029125 |
| 7 6 | 2 1 | 11 | | 0.013069 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 17 18 | (-) 408 | 0.959320 |
| 8 5 2 2 | 1 2 1 1 | 7 8 | (-) 1152 | -0.240474 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9900
Printed all single excitations greater than 0.009220
Printed all double excitations greater than 0.199787
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.8194 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5943 %
Double Excitation Contribution (+/-): 0.0800 % / 99.3257 %
||T1||/||T2|| : 0.0773
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 | 6 | | -0.049045 |
| 2 3 | 2 1 | 7 | | -0.015811 |
| 3 2 | 1 1 | 4 | | 0.049045 |
| 3 2 | 2 1 | 5 | | 0.015811 |
| 6 7 | 1 1 | 12 | | -0.017349 |
| 7 6 | 1 1 | 10 | | 0.017349 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 17 18 | (-) 408 | 0.235805 |
| 8 5 2 2 | 1 2 1 1 | 7 8 | (-) 1152 | 0.955580 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9872
Printed all single excitations greater than 0.015418
Printed all double excitations greater than 0.199405
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 39.9957 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5116 %
Double Excitation Contribution (+/-): 0.0571 % / 0.4313 %
||T1||/||T2|| : 14.2745
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 | 6 | | 0.476554 |
| 3 2 | 1 1 | 4 | | 0.476554 |
| 6 7 | 1 1 | 12 | | 0.519927 |
| 7 6 | 1 1 | 10 | | 0.519927 |
+-----------------------------------------------------------------------------+
| 8 2 6 1 | 1 1 1 3 | 17 5 | (-) 109 | -0.021179 |
| 3 5 1 6 | 1 2 3 1 | 5 18 | (-) 396 | 0.021179 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9979
Printed all single excitations greater than 0.199511
Printed all double excitations greater than 0.013977
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= 1.469814
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.496225 13.502972
2 0.985833 26.825879
3 1.469817 39.995763
Converged root to diff. -0.000004 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -197.619146749476783
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.5030 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2126 %
Double Excitation Contribution (+/-): 0.0647 % / 99.7227 %
||T1||/||T2|| : 0.0462
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 12 | | -0.029131 |
| 6 7 | 2 1 | 13 | | -0.013071 |
| 7 6 | 1 1 | 10 | | 0.029131 |
| 7 6 | 2 1 | 11 | | 0.013071 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 17 18 | (-) 408 | 0.959272 |
| 8 5 2 2 | 1 2 1 1 | 7 8 | (-) 1152 | -0.240663 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9900
Printed all single excitations greater than 0.009222
Printed all double excitations greater than 0.199787
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.8259 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5948 %
Double Excitation Contribution (+/-): 0.0800 % / 99.3253 %
||T1||/||T2|| : 0.0774
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 | 6 | | -0.049063 |
| 2 3 | 2 1 | 7 | | -0.015813 |
| 3 2 | 1 1 | 4 | | 0.049063 |
| 3 2 | 2 1 | 5 | | 0.015813 |
| 6 7 | 1 1 | 12 | | -0.017365 |
| 7 6 | 1 1 | 10 | | 0.017365 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 17 18 | (-) 408 | 0.235984 |
| 8 5 2 2 | 1 2 1 1 | 7 8 | (-) 1152 | 0.955525 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9872
Printed all single excitations greater than 0.015424
Printed all double excitations greater than 0.199404
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 39.9958 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5116 %
Double Excitation Contribution (+/-): 0.0571 % / 0.4313 %
||T1||/||T2|| : 14.2745
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 | 6 | | 0.476554 |
| 3 2 | 1 1 | 4 | | 0.476554 |
| 6 7 | 1 1 | 12 | | 0.519927 |
| 7 6 | 1 1 | 10 | | 0.519927 |
+-----------------------------------------------------------------------------+
| 8 2 6 1 | 1 1 1 3 | 17 5 | (-) 109 | -0.021179 |
| 3 5 1 6 | 1 2 3 1 | 5 18 | (-) 396 | 0.021179 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9979
Printed all single excitations greater than 0.199511
Printed all double excitations greater than 0.013977
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= 0.985833
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.512208 13.937893
2 1.010262 27.490631
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= 1.010262
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.511498 13.918570
2 1.009181 27.461216
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= 1.009181
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.511530 13.919428
2 1.009229 27.462516
Converged root to diff. -0.000048 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -198.079735099393758
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.9194 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2220 %
Double Excitation Contribution (+/-): 0.0646 % / 99.7134 %
||T1||/||T2|| : 0.0472
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 12 | | -0.029863 |
| 6 7 | 2 1 | 13 | | -0.013048 |
| 7 6 | 1 1 | 10 | | 0.029863 |
| 7 6 | 2 1 | 11 | | 0.013048 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 17 18 | (-) 408 | 0.954464 |
| 8 5 2 2 | 1 2 1 1 | 7 8 | (-) 1152 | -0.258246 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9899
Printed all single excitations greater than 0.009424
Printed all double excitations greater than 0.199778
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 27.4625 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.6940 %
Double Excitation Contribution (+/-): 0.0800 % / 99.2260 %
||T1||/||T2|| : 0.0836
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 | 6 | | -0.052688 |
| 3 2 | 1 1 | 4 | | 0.052688 |
| 6 7 | 1 1 | 12 | | -0.020562 |
| 7 6 | 1 1 | 10 | | 0.020562 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 17 18 | (-) 408 | 0.252271 |
| 8 5 2 2 | 1 2 1 1 | 7 8 | (-) 1152 | 0.949725 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9859
Printed all single excitations greater than 0.016661
Printed all double excitations greater than 0.199305
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.511530
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.524457 14.271210
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.524457
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.524157 14.263046
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.524157
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.524164 14.263236
Converged root to diff. -0.000007 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -198.564799737497509
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.2632 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2298 %
Double Excitation Contribution (+/-): 0.0645 % / 99.7057 %
||T1||/||T2|| : 0.0480
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 12 | | -0.030447 |
| 6 7 | 2 1 | 13 | | -0.013037 |
| 7 6 | 1 1 | 10 | | 0.030447 |
| 7 6 | 2 1 | 11 | | 0.013037 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 17 18 | (-) 408 | 0.950689 |
| 8 5 2 2 | 1 2 1 1 | 7 8 | (-) 1152 | -0.271235 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9897
Printed all single excitations greater than 0.009587
Printed all double excitations greater than 0.199770
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2523
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= 1.191743
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6880515760 18.7228357895
2 0.9668425235 26.3091233770
3 1.0137396420 27.5852588866
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.400912463233965
@@ 5 2 -198.122121515701735
@@ 5 3 -198.075224397212764
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.7228 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3138 %
Double Excitation Contribution : 4.6862 %
||T1||/||T2|| : 4.5099
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 13 | | 0.948683 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 2 3 3 3 | 14 13 | 446 | 0.148405 |
| 2 1 5 2 | 2 1 2 1 | 17 7 | 1415 | 0.046898 |
| 4 1 6 3 | 1 1 1 1 | 18 8 | 1968 | 0.046898 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9625
Printed all single excitations greater than 0.195258
Printed all double excitations greater than 0.043295
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.3091 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2066 %
Double Excitation Contribution : 99.7934 %
||T1||/||T2|| : 0.0455
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 33 | | -0.026801 |
| 3 7 | 1 1 | 35 | | 0.026801 |
| 6 2 | 1 1 | 19 | | -0.015680 |
| 7 3 | 1 1 | 21 | | 0.015680 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 2 1 2 1 | 17 7 | 1415 | -0.695767 |
| 4 1 6 3 | 1 1 1 1 | 18 8 | 1968 | 0.695767 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9849
Printed all single excitations greater than 0.009091
Printed all double excitations greater than 0.199793
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.5853 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.3620 %
Double Excitation Contribution : 94.6380 %
||T1||/||T2|| : 0.2380
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 7 | | -0.218960 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 2 1 2 1 | 17 7 | 1415 | 0.666382 |
| 4 1 6 3 | 1 1 1 1 | 18 8 | 1968 | 0.666382 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9675
Printed all single excitations greater than 0.046312
Printed all double excitations greater than 0.194564
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= 1.013740
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.688880 18.745390
2 0.976723 26.577976
3 1.022364 27.819942
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= 1.022364
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.688843 18.744374
2 0.976267 26.565584
3 1.021967 27.809135
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= 1.021967
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.688845 18.744421
2 0.976288 26.566157
3 1.021985 27.809635
Converged root to diff. -0.000018 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -198.066978741163837
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.7444 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3325 %
Double Excitation Contribution : 4.6675 %
||T1||/||T2|| : 4.5194
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 13 | | 0.948613 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 2 3 3 3 | 14 13 | 446 | 0.148204 |
| 2 1 5 2 | 2 1 2 1 | 17 7 | 1415 | 0.046278 |
| 4 1 6 3 | 1 1 1 1 | 18 8 | 1968 | 0.046278 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9623
Printed all single excitations greater than 0.195277
Printed all double excitations greater than 0.043209
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.5662 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2208 %
Double Excitation Contribution : 99.7792 %
||T1||/||T2|| : 0.0470
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 33 | | -0.027879 |
| 3 7 | 1 1 | 35 | | 0.027879 |
| 6 2 | 1 1 | 19 | | -0.016046 |
| 7 3 | 1 1 | 21 | | 0.016046 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 2 1 2 1 | 17 7 | 1415 | -0.695408 |
| 4 1 6 3 | 1 1 1 1 | 18 8 | 1968 | 0.695408 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9845
Printed all single excitations greater than 0.009399
Printed all double excitations greater than 0.199779
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.8096 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.5419 %
Double Excitation Contribution : 94.4581 %
||T1||/||T2|| : 0.2422
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 7 | | -0.222806 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 2 1 2 1 | 17 7 | 1415 | 0.665427 |
| 4 1 6 3 | 1 1 1 1 | 18 8 | 1968 | 0.665427 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9671
Printed all single excitations greater than 0.047083
Printed all double excitations greater than 0.194379
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= 0.976288
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.689045 18.749869
2 0.978674 26.631085
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= 0.978674
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.689035 18.749595
2 0.978551 26.627737
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= 0.978551
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.689035 18.749609
2 0.978558 26.627910
Converged root to diff. -0.000006 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -198.110406317025024
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.7496 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3361 %
Double Excitation Contribution : 4.6639 %
||T1||/||T2|| : 4.5212
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 13 | | 0.948596 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 2 3 3 3 | 14 13 | 446 | 0.148151 |
| 3 1 7 1 | 2 2 1 3 | 36 12 | 432 | -0.043221 |
| 2 1 5 2 | 2 1 2 1 | 17 7 | 1415 | 0.046184 |
| 4 1 6 3 | 1 1 1 1 | 18 8 | 1968 | 0.046184 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9633
Printed all single excitations greater than 0.195280
Printed all double excitations greater than 0.043192
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.6279 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2238 %
Double Excitation Contribution : 99.7762 %
||T1||/||T2|| : 0.0474
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 33 | | -0.028097 |
| 3 7 | 1 1 | 35 | | 0.028097 |
| 6 2 | 1 1 | 19 | | -0.016124 |
| 7 3 | 1 1 | 21 | | 0.016124 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 2 1 2 1 | 17 7 | 1415 | -0.695325 |
| 4 1 6 3 | 1 1 1 1 | 18 8 | 1968 | 0.695325 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.009461
Printed all double excitations greater than 0.199776
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.689035
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.690201 18.781336
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.690201
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.690197 18.781220
Converged root to diff. 0.000004 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -198.398766875218200
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.7812 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3635 %
Double Excitation Contribution : 4.6365 %
||T1||/||T2|| : 4.5352
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 13 | | 0.948505 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 2 3 3 3 | 14 13 | 446 | 0.147838 |
| 3 1 7 1 | 2 2 1 3 | 36 12 | 432 | -0.043382 |
| 2 1 5 2 | 2 1 2 1 | 17 7 | 1415 | 0.045294 |
| 4 1 6 3 | 1 1 1 1 | 18 8 | 1968 | 0.045294 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9631
Printed all single excitations greater than 0.195308
Printed all double excitations greater than 0.043065
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 5010
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= 0.748204
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4100279918 11.1574292218
2 0.6426231386 17.4866651268
3 0.6460930514 17.5810862563
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.678936047381853
@@ 5 2 -198.446340900578889
@@ 5 3 -198.442870987811972
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.1574 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4789 %
Double Excitation Contribution (+/-): 0.1030 % / 0.4181 %
||T1||/||T2|| : 13.8170
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 13 | | 0.988003 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 6 2 1 2 | 6 7 | (-) 222 | 0.016864 |
| 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 446 | 0.016483 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9883
Printed all single excitations greater than 0.199478
Printed all double excitations greater than 0.014437
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.4867 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2797 %
Double Excitation Contribution (+/-): 0.0652 % / 99.6552 %
||T1||/||T2|| : 0.0530
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 33 | | 0.029105 |
| 3 7 | 1 1 | 35 | | -0.029105 |
| 6 2 | 1 1 | 19 | | -0.018933 |
| 7 3 | 1 1 | 21 | | 0.018933 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 2 1 2 1 | 17 7 | (-) 1415 | 0.699978 |
| 4 1 6 3 | 1 1 1 1 | 18 8 | (-) 1968 | -0.699978 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9911
Printed all single excitations greater than 0.010577
Printed all double excitations greater than 0.199720
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.5811 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.6387 %
Double Excitation Contribution (+/-): 0.0643 % / 99.2970 %
||T1||/||T2|| : 0.0802
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 33 | | 0.030387 |
| 3 7 | 1 1 | 35 | | 0.030387 |
| 5 1 | 1 2 | 7 | | 0.029226 |
| 5 1 | 1 3 | 13 | | 0.050885 |
| 6 2 | 1 1 | 19 | | -0.018172 |
| 7 3 | 1 1 | 21 | | -0.018172 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 2 1 2 1 | 17 7 | (-) 1415 | 0.698613 |
| 4 1 6 3 | 1 1 1 1 | 18 8 | (-) 1968 | 0.698613 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9910
Printed all single excitations greater than 0.015983
Printed all double excitations greater than 0.199360
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= 0.646093
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.410138 11.160431
2 0.644333 17.533197
3 0.647791 17.627280
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= 0.647791
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.410137 11.160390
2 0.644305 17.532439
3 0.647763 17.626529
Converged root to diff. 0.000028 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -198.441201013781154
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.1604 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4795 %
Double Excitation Contribution (+/-): 0.1030 % / 0.4175 %
||T1||/||T2|| : 13.8248
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 13 | | 0.988007 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 6 2 1 2 | 6 7 | (-) 222 | 0.016853 |
| 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 446 | 0.016467 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9883
Printed all single excitations greater than 0.199479
Printed all double excitations greater than 0.014429
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.5324 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2810 %
Double Excitation Contribution (+/-): 0.0651 % / 99.6539 %
||T1||/||T2|| : 0.0531
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 33 | | 0.029194 |
| 3 7 | 1 1 | 35 | | -0.029194 |
| 6 2 | 1 1 | 19 | | -0.018970 |
| 7 3 | 1 1 | 21 | | 0.018970 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 2 1 2 1 | 17 7 | (-) 1415 | 0.699979 |
| 4 1 6 3 | 1 1 1 1 | 18 8 | (-) 1968 | -0.699979 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9911
Printed all single excitations greater than 0.010602
Printed all double excitations greater than 0.199719
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.6265 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.6376 %
Double Excitation Contribution (+/-): 0.0642 % / 99.2982 %
||T1||/||T2|| : 0.0801
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 33 | | 0.030494 |
| 3 7 | 1 1 | 35 | | 0.030494 |
| 5 1 | 1 2 | 7 | | 0.029347 |
| 5 1 | 1 3 | 13 | | 0.050557 |
| 6 2 | 1 1 | 19 | | -0.018202 |
| 7 3 | 1 1 | 21 | | -0.018202 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 2 1 2 1 | 17 7 | (-) 1415 | 0.698622 |
| 4 1 6 3 | 1 1 1 1 | 18 8 | (-) 1968 | 0.698622 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9910
Printed all single excitations greater than 0.015969
Printed all double excitations greater than 0.199361
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= 0.644305
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.410140 11.160474
2 0.644362 17.533995
Converged root to diff. -0.000057 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -198.444601551556502
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.1605 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4795 %
Double Excitation Contribution (+/-): 0.1030 % / 0.4175 %
||T1||/||T2|| : 13.8248
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 13 | | 0.988007 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 6 2 1 2 | 6 7 | (-) 222 | 0.016853 |
| 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 446 | 0.016467 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9883
Printed all single excitations greater than 0.199479
Printed all double excitations greater than 0.014429
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.5340 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2810 %
Double Excitation Contribution (+/-): 0.0651 % / 99.6539 %
||T1||/||T2|| : 0.0531
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 33 | | 0.029194 |
| 3 7 | 1 1 | 35 | | -0.029194 |
| 6 2 | 1 1 | 19 | | -0.018970 |
| 7 3 | 1 1 | 21 | | 0.018970 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 2 1 2 1 | 17 7 | (-) 1415 | 0.699979 |
| 4 1 6 3 | 1 1 1 1 | 18 8 | (-) 1968 | -0.699979 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9911
Printed all single excitations greater than 0.010602
Printed all double excitations greater than 0.199719
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.410140
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.410377 11.166931
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.410377
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.410377 11.166925
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -198.678587069139155
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.1669 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4806 %
Double Excitation Contribution (+/-): 0.1029 % / 0.4165 %
||T1||/||T2|| : 13.8401
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 13 | | 0.988014 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 6 2 1 2 | 6 7 | (-) 222 | 0.016826 |
| 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 446 | 0.016399 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9883
Printed all single excitations greater than 0.199480
Printed all double excitations greater than 0.014413
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2254
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= 1.511425
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4374677305 11.9041024931
2 0.9040080444 24.5993102249
3 1.4751656124 40.1412982532
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -198.651496308722358
@@ 6 2 -198.184955994791807
@@ 6 3 -197.613798426754983
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.9041 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.6215 %
Double Excitation Contribution : 14.3785 %
||T1||/||T2|| : 2.4402
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 | 7 | | 0.919972 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 5 1 2 3 | 11 5 | 155 | -0.076848 |
| 5 1 1 2 | 5 3 1 1 | 5 9 | 293 | 0.337876 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9831
Printed all single excitations greater than 0.185064
Printed all double excitations greater than 0.075838
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.5993 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 10.4226 %
Double Excitation Contribution : 89.5774 %
||T1||/||T2|| : 0.3411
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 | 7 | | 0.310620 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 5 3 1 1 | 5 9 | 293 | -0.917149 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9683
Printed all single excitations greater than 0.064568
Printed all double excitations greater than 0.189291
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 40.1413 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 11.2389 %
Double Excitation Contribution : 88.7611 %
||T1||/||T2|| : 0.3558
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 18 | | -0.124491 |
| 1 6 | 2 1 | 19 | | 0.284182 |
| 5 2 | 1 1 | 7 | | 0.072385 |
| 5 2 | 2 1 | 8 | | -0.099181 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 5 1 2 3 | 11 5 | 155 | 0.575216 |
| 2 5 6 6 | 1 5 1 1 | 33 21 | 753 | 0.191705 |
| 6 1 1 1 | 2 1 3 3 | 6 11 | 1064 | -0.655449 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9532
Printed all single excitations greater than 0.067049
Printed all double excitations greater than 0.188426
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= 1.475166
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.437555 11.906469
2 0.905066 24.628099
3 1.475907 40.161467
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= 1.475907
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.437553 11.906424
2 0.905044 24.627509
3 1.475892 40.161071
Converged root to diff. 0.000015 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -197.613071792819511
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.9064 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.6744 %
Double Excitation Contribution : 14.3256 %
||T1||/||T2|| : 2.4455
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 | 7 | | 0.920260 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 5 1 2 3 | 11 5 | 155 | -0.076832 |
| 5 1 1 2 | 5 3 1 1 | 5 9 | 293 | 0.337126 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9831
Printed all single excitations greater than 0.185121
Printed all double excitations greater than 0.075698
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.6275 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 10.4078 %
Double Excitation Contribution : 89.5922 %
||T1||/||T2|| : 0.3408
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 | 7 | | 0.310338 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 5 3 1 1 | 5 9 | 293 | -0.917147 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9682
Printed all single excitations greater than 0.064522
Printed all double excitations greater than 0.189306
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 40.1611 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 11.3753 %
Double Excitation Contribution : 88.6247 %
||T1||/||T2|| : 0.3583
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 18 | | -0.127043 |
| 1 6 | 2 1 | 19 | | 0.285638 |
| 5 2 | 1 1 | 7 | | 0.072398 |
| 5 2 | 2 1 | 8 | | -0.098629 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 5 1 2 3 | 11 5 | 155 | 0.574814 |
| 2 5 6 6 | 1 5 1 1 | 33 21 | 753 | 0.192283 |
| 6 1 1 1 | 2 1 3 3 | 6 11 | 1064 | -0.654271 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9530
Printed all single excitations greater than 0.067455
Printed all double excitations greater than 0.188281
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= 0.905044
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.438789 11.940061
2 0.919436 25.019136
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= 0.919436
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.438759 11.939251
2 0.919119 25.010488
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= 0.919119
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.438760 11.939267
2 0.919126 25.010683
Converged root to diff. -0.000007 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -198.169838339241039
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.9393 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.3650 %
Double Excitation Contribution : 13.6350 %
||T1||/||T2|| : 2.5168
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 | 7 | | 0.924008 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 5 1 2 3 | 11 5 | 155 | -0.076545 |
| 5 1 1 2 | 5 3 1 1 | 5 9 | 293 | 0.327207 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.185866
Printed all double excitations greater than 0.073851
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.0107 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 10.1941 %
Double Excitation Contribution : 89.8059 %
||T1||/||T2|| : 0.3369
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 | 7 | | 0.306271 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 5 3 1 1 | 5 9 | 293 | -0.917269 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9670
Printed all single excitations greater than 0.063856
Printed all double excitations greater than 0.189532
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.438760
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.439653 11.963569
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.439653
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.439652 11.963530
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -198.649312384649988
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.9635 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.8077 %
Double Excitation Contribution : 13.1923 %
||T1||/||T2|| : 2.5652
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 | 7 | | 0.926402 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 5 1 2 3 | 11 5 | 155 | -0.076319 |
| 5 1 1 2 | 5 3 1 1 | 5 9 | 293 | 0.320710 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9833
Printed all single excitations greater than 0.186341
Printed all double excitations greater than 0.072642
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 4485
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= 1.452337
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4079455036 11.1007618362
2 0.8249101948 22.4469482499
3 1.4453032631 39.3287023921
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -198.681018535546315
@@ 6 2 -198.264053844367993
@@ 6 3 -197.643660776086705
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.1008 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3891 %
Double Excitation Contribution (+/-): 0.1355 % / 2.4754 %
||T1||/||T2|| : 6.1074
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 | 7 | | 0.979814 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 5 3 1 1 | 5 9 | (-) 293 | 0.136118 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9892
Printed all single excitations greater than 0.197372
Printed all double excitations greater than 0.032317
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.4469 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 19.8781 %
Double Excitation Contribution (+/-): 1.2538 % / 78.8681 %
||T1||/||T2|| : 0.4981
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 19 | | 0.125243 |
| 5 2 | 1 1 | 7 | | 0.416738 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 5 3 1 1 | 5 9 | (-) 293 | -0.864626 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9680
Printed all single excitations greater than 0.089170
Printed all double excitations greater than 0.179022
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 39.3287 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9493 %
Double Excitation Contribution (+/-): 0.1661 % / 1.8847 %
||T1||/||T2|| : 6.9111
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 18 | | 0.778776 |
| 5 2 | 2 1 | 8 | | -0.587502 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 1 3 2 1 | 28 9 | (-) 316 | 0.063110 |
| 5 8 1 7 | 1 1 2 1 | 7 23 | (-) 799 | -0.034324 |
| 6 1 1 1 | 2 1 3 3 | 6 11 | (-) 1064 | 0.067143 |
| 2 1 5 1 | 1 5 1 2 | 14 10 | (-) 1049 | 0.037003 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9812
Printed all single excitations greater than 0.197939
Printed all double excitations greater than 0.028641
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= 1.445303
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.407953 11.100956
2 0.825133 22.453017
3 1.445312 39.328936
Converged root to diff. -0.000009 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -197.643652186616521
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.1010 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3912 %
Double Excitation Contribution (+/-): 0.1355 % / 2.4733 %
||T1||/||T2|| : 6.1099
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 | 7 | | 0.979825 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 5 3 1 1 | 5 9 | (-) 293 | 0.136041 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9892
Printed all single excitations greater than 0.197374
Printed all double excitations greater than 0.032304
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.4530 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 19.8749 %
Double Excitation Contribution (+/-): 1.2541 % / 78.8709 %
||T1||/||T2|| : 0.4980
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 19 | | 0.125284 |
| 5 2 | 1 1 | 7 | | 0.416677 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 5 3 1 1 | 5 9 | (-) 293 | -0.864631 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9679
Printed all single excitations greater than 0.089163
Printed all double excitations greater than 0.179025
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 39.3289 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9493 %
Double Excitation Contribution (+/-): 0.1661 % / 1.8846 %
||T1||/||T2|| : 6.9111
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 18 | | 0.778777 |
| 5 2 | 2 1 | 8 | | -0.587503 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 1 3 2 1 | 28 9 | (-) 316 | 0.063110 |
| 5 8 1 7 | 1 1 2 1 | 7 23 | (-) 799 | -0.034326 |
| 6 1 1 1 | 2 1 3 3 | 6 11 | (-) 1064 | 0.067139 |
| 2 1 5 1 | 1 5 1 2 | 14 10 | (-) 1049 | 0.037002 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9812
Printed all single excitations greater than 0.197939
Printed all double excitations greater than 0.028641
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= 0.825133
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.408745 11.122512
2 0.841859 22.908151
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= 0.841859
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.408731 11.122138
2 0.841470 22.897576
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= 0.841470
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.408731 11.122141
2 0.841479 22.897818
Converged root to diff. -0.000009 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -198.247484688887397
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.1221 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5421 %
Double Excitation Contribution (+/-): 0.1356 % / 2.3223 %
||T1||/||T2|| : 6.2996
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 | 7 | | 0.980635 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 5 3 1 1 | 5 9 | (-) 293 | 0.130656 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9893
Printed all single excitations greater than 0.197527
Printed all double excitations greater than 0.031356
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.8978 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 19.6172 %
Double Excitation Contribution (+/-): 1.2756 % / 79.1072 %
||T1||/||T2|| : 0.4940
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 19 | | 0.128255 |
| 5 2 | 1 1 | 7 | | 0.411736 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 5 3 1 1 | 5 9 | (-) 293 | -0.864803 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9664
Printed all single excitations greater than 0.088583
Printed all double excitations greater than 0.179313
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.408731
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.409217 11.135363
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.409217
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.409217 11.135369
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 -198.679746734141986
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.1354 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6198 %
Double Excitation Contribution (+/-): 0.1358 % / 2.2444 %
||T1||/||T2|| : 6.4041
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 | 7 | | 0.981054 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 5 3 1 1 | 5 9 | (-) 293 | 0.127793 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9893
Printed all single excitations greater than 0.197605
Printed all double excitations greater than 0.030856
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2254
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= 1.511425
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4374677305 11.9041024931
2 0.9040080444 24.5993102249
3 1.4751656124 40.1412982532
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -198.651496308722358
@@ 7 2 -198.184955994791835
@@ 7 3 -197.613798426754983
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.9041 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.6215 %
Double Excitation Contribution : 14.3785 %
||T1||/||T2|| : 2.4402
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 | 8 | | 0.919972 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 6 1 2 3 | 12 5 | 156 | -0.076848 |
| 5 1 1 3 | 6 2 1 1 | 6 9 | 294 | 0.337876 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9831
Printed all single excitations greater than 0.185064
Printed all double excitations greater than 0.075838
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.5993 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 10.4226 %
Double Excitation Contribution : 89.5774 %
||T1||/||T2|| : 0.3411
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 | 8 | | 0.310620 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 2 1 1 | 6 9 | 294 | -0.917149 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9683
Printed all single excitations greater than 0.064568
Printed all double excitations greater than 0.189291
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 40.1413 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 11.2389 %
Double Excitation Contribution : 88.7611 %
||T1||/||T2|| : 0.3558
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 19 | | -0.124491 |
| 1 7 | 2 1 | 20 | | 0.284182 |
| 5 3 | 1 1 | 8 | | 0.072385 |
| 5 3 | 2 1 | 9 | | -0.099181 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 6 1 2 3 | 12 5 | 156 | 0.575216 |
| 5 5 1 7 | 2 6 2 1 | 8 23 | 800 | 0.191705 |
| 4 1 6 1 | 1 2 1 3 | 18 12 | 1398 | -0.655449 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9532
Printed all single excitations greater than 0.067049
Printed all double excitations greater than 0.188426
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= 1.475166
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.437555 11.906469
2 0.905066 24.628099
3 1.475907 40.161467
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= 1.475907
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.437553 11.906424
2 0.905044 24.627509
3 1.475892 40.161071
Converged root to diff. 0.000015 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -197.613071792819511
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.9064 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.6744 %
Double Excitation Contribution : 14.3256 %
||T1||/||T2|| : 2.4455
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 | 8 | | 0.920260 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 6 1 2 3 | 12 5 | 156 | -0.076832 |
| 5 1 1 3 | 6 2 1 1 | 6 9 | 294 | 0.337126 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9831
Printed all single excitations greater than 0.185121
Printed all double excitations greater than 0.075698
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.6275 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 10.4078 %
Double Excitation Contribution : 89.5922 %
||T1||/||T2|| : 0.3408
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 | 8 | | 0.310338 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 2 1 1 | 6 9 | 294 | -0.917147 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9682
Printed all single excitations greater than 0.064522
Printed all double excitations greater than 0.189306
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 40.1611 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 11.3753 %
Double Excitation Contribution : 88.6247 %
||T1||/||T2|| : 0.3583
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 19 | | -0.127043 |
| 1 7 | 2 1 | 20 | | 0.285638 |
| 5 3 | 1 1 | 8 | | 0.072398 |
| 5 3 | 2 1 | 9 | | -0.098629 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 6 1 2 3 | 12 5 | 156 | 0.574814 |
| 5 5 1 7 | 2 6 2 1 | 8 23 | 800 | 0.192283 |
| 4 1 6 1 | 1 2 1 3 | 18 12 | 1398 | -0.654271 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9530
Printed all single excitations greater than 0.067455
Printed all double excitations greater than 0.188281
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= 0.905044
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.438789 11.940061
2 0.919436 25.019136
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= 0.919436
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.438759 11.939251
2 0.919119 25.010488
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= 0.919119
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.438760 11.939267
2 0.919126 25.010683
Converged root to diff. -0.000007 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -198.169838339241068
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.9393 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.3650 %
Double Excitation Contribution : 13.6350 %
||T1||/||T2|| : 2.5168
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 | 8 | | 0.924008 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 6 1 2 3 | 12 5 | 156 | -0.076545 |
| 5 1 1 3 | 6 2 1 1 | 6 9 | 294 | 0.327207 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.185866
Printed all double excitations greater than 0.073851
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.0107 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 10.1941 %
Double Excitation Contribution : 89.8059 %
||T1||/||T2|| : 0.3369
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 | 8 | | 0.306271 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 2 1 1 | 6 9 | 294 | -0.917269 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9670
Printed all single excitations greater than 0.063856
Printed all double excitations greater than 0.189532
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.438760
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.439653 11.963569
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.439653
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.439652 11.963530
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -198.649312384649988
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.9635 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.8077 %
Double Excitation Contribution : 13.1923 %
||T1||/||T2|| : 2.5652
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 | 8 | | 0.926402 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 6 1 2 3 | 12 5 | 156 | -0.076319 |
| 5 1 1 3 | 6 2 1 1 | 6 9 | 294 | 0.320710 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9833
Printed all single excitations greater than 0.186341
Printed all double excitations greater than 0.072642
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 4485
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= 1.452337
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4079455036 11.1007618362
2 0.8249101948 22.4469482499
3 1.4453032631 39.3287023921
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -198.681018535546315
@@ 7 2 -198.264053844368021
@@ 7 3 -197.643660776086705
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.1008 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3891 %
Double Excitation Contribution (+/-): 0.1355 % / 2.4754 %
||T1||/||T2|| : 6.1074
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 | 8 | | 0.979814 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 2 1 1 | 6 9 | (-) 294 | 0.136118 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9892
Printed all single excitations greater than 0.197372
Printed all double excitations greater than 0.032317
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.4469 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 19.8781 %
Double Excitation Contribution (+/-): 1.2538 % / 78.8681 %
||T1||/||T2|| : 0.4981
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 20 | | 0.125243 |
| 5 3 | 1 1 | 8 | | 0.416738 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 2 1 1 | 6 9 | (-) 294 | -0.864626 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9680
Printed all single excitations greater than 0.089170
Printed all double excitations greater than 0.179022
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 39.3287 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9493 %
Double Excitation Contribution (+/-): 0.1661 % / 1.8847 %
||T1||/||T2|| : 6.9111
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 19 | | 0.778776 |
| 5 3 | 2 1 | 9 | | -0.587502 |
+-----------------------------------------------------------------------------+
| 1 1 5 3 | 2 2 2 1 | 29 9 | (-) 317 | 0.063110 |
| 2 5 6 7 | 2 4 1 1 | 34 21 | (-) 754 | -0.034324 |
| 7 1 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | 0.037003 |
| 4 1 6 1 | 1 2 1 3 | 18 12 | (-) 1398 | 0.067143 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9812
Printed all single excitations greater than 0.197939
Printed all double excitations greater than 0.028641
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= 1.445303
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.407953 11.100956
2 0.825133 22.453017
3 1.445312 39.328936
Converged root to diff. -0.000009 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -197.643652186616521
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.1010 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3912 %
Double Excitation Contribution (+/-): 0.1355 % / 2.4733 %
||T1||/||T2|| : 6.1099
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 | 8 | | 0.979825 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 2 1 1 | 6 9 | (-) 294 | 0.136041 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9892
Printed all single excitations greater than 0.197374
Printed all double excitations greater than 0.032304
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.4530 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 19.8749 %
Double Excitation Contribution (+/-): 1.2541 % / 78.8709 %
||T1||/||T2|| : 0.4980
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 20 | | 0.125284 |
| 5 3 | 1 1 | 8 | | 0.416677 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 2 1 1 | 6 9 | (-) 294 | -0.864631 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9679
Printed all single excitations greater than 0.089163
Printed all double excitations greater than 0.179025
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 39.3289 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9493 %
Double Excitation Contribution (+/-): 0.1661 % / 1.8846 %
||T1||/||T2|| : 6.9111
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 19 | | 0.778777 |
| 5 3 | 2 1 | 9 | | -0.587503 |
+-----------------------------------------------------------------------------+
| 1 1 5 3 | 2 2 2 1 | 29 9 | (-) 317 | 0.063110 |
| 2 5 6 7 | 2 4 1 1 | 34 21 | (-) 754 | -0.034326 |
| 7 1 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | 0.037002 |
| 4 1 6 1 | 1 2 1 3 | 18 12 | (-) 1398 | 0.067139 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9812
Printed all single excitations greater than 0.197939
Printed all double excitations greater than 0.028641
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= 0.825133
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.408745 11.122512
2 0.841859 22.908151
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= 0.841859
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.408731 11.122138
2 0.841470 22.897576
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= 0.841470
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.408731 11.122141
2 0.841479 22.897818
Converged root to diff. -0.000009 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -198.247484688887397
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.1221 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5421 %
Double Excitation Contribution (+/-): 0.1356 % / 2.3223 %
||T1||/||T2|| : 6.2996
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 | 8 | | 0.980635 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 2 1 1 | 6 9 | (-) 294 | 0.130656 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9893
Printed all single excitations greater than 0.197527
Printed all double excitations greater than 0.031356
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.8978 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 19.6172 %
Double Excitation Contribution (+/-): 1.2756 % / 79.1072 %
||T1||/||T2|| : 0.4940
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 20 | | 0.128255 |
| 5 3 | 1 1 | 8 | | 0.411736 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 2 1 1 | 6 9 | (-) 294 | -0.864803 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9664
Printed all single excitations greater than 0.088583
Printed all double excitations greater than 0.179313
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.408731
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.409217 11.135363
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.409217
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.409217 11.135369
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 -198.679746734141986
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.1354 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6198 %
Double Excitation Contribution (+/-): 0.1358 % / 2.2444 %
||T1||/||T2|| : 6.4041
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 | 8 | | 0.981054 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 2 1 1 | 6 9 | (-) 294 | 0.127793 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9893
Printed all single excitations greater than 0.197605
Printed all double excitations greater than 0.030856
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1994
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= 1.388963
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6257716853 17.0281137571
2 0.9545650214 25.9750355498
3 1.3873925613 37.7528720357
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -198.463192353860620
@@ 8 2 -198.134399017817657
@@ 8 3 -197.701571477882453
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.0281 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0659 %
Double Excitation Contribution : 99.9341 %
||T1||/||T2|| : 0.0257
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 12 | | -0.013941 |
| 3 6 | 1 1 | 10 | | 0.013941 |
| 6 3 | 1 1 | 6 | | 0.009423 |
| 7 2 | 1 1 | 4 | | -0.009423 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 18 7 | 624 | -0.700917 |
| 3 1 5 2 | 2 2 2 1 | 17 8 | 1175 | 0.700917 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9915
Printed all single excitations greater than 0.005134
Printed all double excitations greater than 0.199934
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.9750 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1898 %
Double Excitation Contribution : 99.8102 %
||T1||/||T2|| : 0.0436
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 12 | | -0.025473 |
| 3 6 | 1 1 | 10 | | -0.025473 |
| 6 3 | 1 1 | 6 | | -0.015228 |
| 7 2 | 1 1 | 4 | | -0.015228 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 18 7 | 624 | -0.696219 |
| 3 1 5 2 | 2 2 2 1 | 17 8 | 1175 | -0.696219 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.008714
Printed all double excitations greater than 0.199810
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 37.7529 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5042 %
Double Excitation Contribution : 3.4958 %
||T1||/||T2|| : 5.2542
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 12 | | -0.686840 |
| 3 6 | 1 1 | 10 | | 0.686840 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 4 2 3 1 | 16 5 | 160 | 0.077849 |
| 5 3 1 2 | 6 2 3 1 | 18 5 | 162 | -0.077849 |
| 7 3 3 2 | 2 2 1 1 | 22 5 | 166 | -0.049346 |
| 1 3 5 2 | 2 2 1 1 | 24 5 | 168 | 0.049346 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9800
Printed all single excitations greater than 0.196473
Printed all double excitations greater than 0.037394
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= 1.387393
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.625806 17.029050
2 0.954669 25.977872
3 1.387391 37.752837
Converged root to diff. 0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -197.701572775672560
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.0291 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0659 %
Double Excitation Contribution : 99.9341 %
||T1||/||T2|| : 0.0257
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 12 | | -0.013942 |
| 3 6 | 1 1 | 10 | | 0.013942 |
| 6 3 | 1 1 | 6 | | 0.009423 |
| 7 2 | 1 1 | 4 | | -0.009423 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 18 7 | 624 | -0.700917 |
| 3 1 5 2 | 2 2 2 1 | 17 8 | 1175 | 0.700917 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9915
Printed all single excitations greater than 0.005134
Printed all double excitations greater than 0.199934
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.9779 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1898 %
Double Excitation Contribution : 99.8102 %
||T1||/||T2|| : 0.0436
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 12 | | -0.025473 |
| 3 6 | 1 1 | 10 | | -0.025473 |
| 6 3 | 1 1 | 6 | | -0.015228 |
| 7 2 | 1 1 | 4 | | -0.015228 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 18 7 | 624 | -0.696219 |
| 3 1 5 2 | 2 2 2 1 | 17 8 | 1175 | -0.696219 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.008714
Printed all double excitations greater than 0.199810
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 37.7528 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5042 %
Double Excitation Contribution : 3.4958 %
||T1||/||T2|| : 5.2541
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 12 | | -0.686840 |
| 3 6 | 1 1 | 10 | | 0.686840 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 4 2 3 1 | 16 5 | 160 | 0.077849 |
| 5 3 1 2 | 6 2 3 1 | 18 5 | 162 | -0.077849 |
| 7 3 3 2 | 2 2 1 1 | 22 5 | 166 | -0.049346 |
| 1 3 5 2 | 2 2 1 1 | 24 5 | 168 | 0.049346 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9800
Printed all single excitations greater than 0.196473
Printed all double excitations greater than 0.037394
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= 0.954669
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.634522 17.266215
2 0.979783 26.661244
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= 0.979783
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.634054 17.253485
2 0.978494 26.626185
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= 0.978494
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.634078 17.254141
2 0.978561 26.628000
Converged root to diff. -0.000067 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -198.110403025675765
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.2541 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0680 %
Double Excitation Contribution : 99.9320 %
||T1||/||T2|| : 0.0261
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 12 | | -0.014241 |
| 3 6 | 1 1 | 10 | | 0.014241 |
| 6 3 | 1 1 | 6 | | 0.009512 |
| 7 2 | 1 1 | 4 | | -0.009512 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 18 7 | 624 | -0.700935 |
| 3 1 5 2 | 2 2 2 1 | 17 8 | 1175 | 0.700935 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9916
Printed all single excitations greater than 0.005214
Printed all double excitations greater than 0.199932
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.6280 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2242 %
Double Excitation Contribution : 99.7758 %
||T1||/||T2|| : 0.0474
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 12 | | -0.028132 |
| 3 6 | 1 1 | 10 | | -0.028132 |
| 6 3 | 1 1 | 6 | | -0.016123 |
| 7 2 | 1 1 | 4 | | -0.016123 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 18 7 | 624 | -0.695328 |
| 3 1 5 2 | 2 2 2 1 | 17 8 | 1175 | -0.695328 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.009470
Printed all double excitations greater than 0.199776
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.634078
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.640137 17.419021
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.640137
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.640037 17.416287
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.640037
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.640038 17.416333
Converged root to diff. -0.000002 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -198.448925568520252
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.4163 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0694 %
Double Excitation Contribution : 99.9306 %
||T1||/||T2|| : 0.0264
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 12 | | -0.014443 |
| 3 6 | 1 1 | 10 | | 0.014443 |
| 6 3 | 1 1 | 6 | | 0.009581 |
| 7 2 | 1 1 | 4 | | -0.009581 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 18 7 | 624 | -0.700946 |
| 3 1 5 2 | 2 2 2 1 | 17 8 | 1175 | 0.700946 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9916
Printed all single excitations greater than 0.005269
Printed all double excitations greater than 0.199931
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3975
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= 1.346007
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6312399357 17.1769124189
2 0.8625235022 23.4704584088
3 1.3441059332 36.5749829661
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -198.457724103488800
@@ 8 2 -198.226440536972547
@@ 8 3 -197.744858106024537
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.1769 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2683 %
Double Excitation Contribution (+/-): 0.0656 % / 99.6661 %
||T1||/||T2|| : 0.0519
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 12 | | 0.028292 |
| 3 6 | 1 1 | 10 | | 0.028292 |
| 6 3 | 1 1 | 6 | | -0.018696 |
| 7 2 | 1 1 | 4 | | -0.018696 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 18 7 | (-) 624 | 0.699984 |
| 3 1 5 2 | 2 2 2 1 | 17 8 | (-) 1175 | 0.699984 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9911
Printed all single excitations greater than 0.010360
Printed all double excitations greater than 0.199732
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.4705 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5628 %
Double Excitation Contribution (+/-): 0.0814 % / 99.3558 %
||T1||/||T2|| : 0.0752
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 12 | | 0.042542 |
| 3 6 | 1 1 | 10 | | -0.042542 |
| 6 3 | 1 1 | 6 | | 0.027382 |
| 7 2 | 1 1 | 4 | | -0.027382 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 18 7 | (-) 624 | 0.694942 |
| 3 1 5 2 | 2 2 2 1 | 17 8 | (-) 1175 | -0.694942 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.015004
Printed all double excitations greater than 0.199436
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 36.5750 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8962 %
Double Excitation Contribution (+/-): 0.3293 % / 0.7745 %
||T1||/||T2|| : 9.4656
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 12 | | 0.686975 |
| 3 6 | 1 1 | 10 | | 0.686975 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 4 2 3 1 | 16 5 | (-) 160 | 0.036627 |
| 5 3 1 2 | 6 2 3 1 | 18 5 | (-) 162 | 0.036627 |
| 6 4 1 2 | 1 1 3 1 | 5 7 | (+) 611 | -0.029247 |
| 7 1 1 2 | 1 2 3 1 | 5 8 | (+) 1163 | -0.029247 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9738
Printed all single excitations greater than 0.198893
Printed all double excitations greater than 0.021012
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= 1.344106
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.631280 17.178011
2 0.862651 23.473924
3 1.344104 36.574924
Converged root to diff. 0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -197.744860288925480
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.1780 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2683 %
Double Excitation Contribution (+/-): 0.0656 % / 99.6660 %
||T1||/||T2|| : 0.0519
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 12 | | 0.028295 |
| 3 6 | 1 1 | 10 | | 0.028295 |
| 6 3 | 1 1 | 6 | | -0.018696 |
| 7 2 | 1 1 | 4 | | -0.018696 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 18 7 | (-) 624 | 0.699984 |
| 3 1 5 2 | 2 2 2 1 | 17 8 | (-) 1175 | 0.699984 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9911
Printed all single excitations greater than 0.010360
Printed all double excitations greater than 0.199731
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.4739 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5630 %
Double Excitation Contribution (+/-): 0.0814 % / 99.3556 %
||T1||/||T2|| : 0.0752
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 12 | | 0.042550 |
| 3 6 | 1 1 | 10 | | -0.042550 |
| 6 3 | 1 1 | 6 | | 0.027385 |
| 7 2 | 1 1 | 4 | | -0.027385 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 18 7 | (-) 624 | 0.694939 |
| 3 1 5 2 | 2 2 2 1 | 17 8 | (-) 1175 | -0.694939 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.015006
Printed all double excitations greater than 0.199436
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 36.5749 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8962 %
Double Excitation Contribution (+/-): 0.3293 % / 0.7745 %
||T1||/||T2|| : 9.4656
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 12 | | 0.686975 |
| 3 6 | 1 1 | 10 | | 0.686975 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 4 2 3 1 | 16 5 | (-) 160 | 0.036627 |
| 5 3 1 2 | 6 2 3 1 | 18 5 | (-) 162 | 0.036627 |
| 6 4 1 2 | 1 1 3 1 | 5 7 | (+) 611 | -0.029247 |
| 7 1 1 2 | 1 2 3 1 | 5 8 | (+) 1163 | -0.029247 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9738
Printed all single excitations greater than 0.198893
Printed all double excitations greater than 0.021012
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= 0.862651
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.640632 17.432476
2 0.890695 24.237047
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= 0.890695
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.640131 17.418844
2 0.889270 24.198261
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= 0.889270
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.640156 17.419536
2 0.889342 24.200235
Converged root to diff. -0.000073 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -198.199621734848819
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.4195 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2771 %
Double Excitation Contribution (+/-): 0.0653 % / 99.6576 %
||T1||/||T2|| : 0.0527
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 12 | | 0.028926 |
| 3 6 | 1 1 | 10 | | 0.028926 |
| 6 3 | 1 1 | 6 | | -0.018882 |
| 7 2 | 1 1 | 4 | | -0.018882 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 18 7 | (-) 624 | 0.699981 |
| 3 1 5 2 | 2 2 2 1 | 17 8 | (-) 1175 | 0.699981 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9911
Printed all single excitations greater than 0.010529
Printed all double excitations greater than 0.199723
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.2002 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.6675 %
Double Excitation Contribution (+/-): 0.0815 % / 99.2510 %
||T1||/||T2|| : 0.0820
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 12 | | 0.047218 |
| 3 6 | 1 1 | 10 | | -0.047218 |
| 6 3 | 1 1 | 6 | | 0.029132 |
| 7 2 | 1 1 | 4 | | -0.029132 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 18 7 | (-) 624 | 0.693716 |
| 3 1 5 2 | 2 2 2 1 | 17 8 | (-) 1175 | -0.693716 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9842
Printed all single excitations greater than 0.016341
Printed all double excitations greater than 0.199331
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.640156
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.644432 17.535882
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.644432
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.644362 17.533975
Converged root to diff. 0.000070 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -198.444602286592897
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.5340 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2813 %
Double Excitation Contribution (+/-): 0.0651 % / 99.6536 %
||T1||/||T2|| : 0.0531
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 12 | | 0.029209 |
| 3 6 | 1 1 | 10 | | 0.029209 |
| 6 3 | 1 1 | 6 | | -0.018976 |
| 7 2 | 1 1 | 4 | | -0.018976 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 18 7 | (-) 624 | 0.699979 |
| 3 1 5 2 | 2 2 2 1 | 17 8 | (-) 1175 | 0.699979 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9911
Printed all single excitations greater than 0.010607
Printed all double excitations greater than 0.199719
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -198.6845117265
Total MP2 energy: -199.0748966174
Total CC2 energy: -199.0782708873
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 1.0920818 | 29.71706 | 239684.249 | 94.10 |
| ^1Ag | 2 | 1.5569091 | 42.36565 | 341702.050 | 98.09 |
| ^1Ag | 3 | 1.5902234 | 43.27218 | 349013.681 | 92.13 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.9913864 | 26.97700 | 217584.167 | 99.04 |
| ^3Ag | 2 | 1.3988257 | 38.06398 | 307006.763 | 99.82 |
| ^3Ag | 3 | 1.4822500 | 40.33408 | 325316.277 | 99.76 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.2700874 | 7.34945 | 59277.342 | 96.93 |
| ^1B3u | 2 | 1.3577428 | 36.94606 | 297990.103 | 95.38 |
| ^1B3u | 3 | 1.6620100 | 45.22559 | 364769.020 | 97.52 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.2126600 | 5.78677 | 46673.472 | 99.12 |
| ^3B3u | 2 | 1.3288576 | 36.16005 | 291650.529 | 98.52 |
| ^3B3u | 3 | 1.6374697 | 44.55782 | 359383.048 | 99.15 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.2700874 | 7.34945 | 59277.342 | 96.93 |
| ^1B2u | 2 | 1.3577428 | 36.94606 | 297990.103 | 95.38 |
| ^1B2u | 3 | 1.6620100 | 45.22559 | 364769.020 | 97.52 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.2126600 | 5.78677 | 46673.472 | 99.12 |
| ^3B2u | 2 | 1.3288576 | 36.16005 | 291650.529 | 98.52 |
| ^3B2u | 3 | 1.6374697 | 44.55782 | 359383.048 | 99.15 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 1.5425174 | 41.97403 | 338543.424 | 99.03 |
| ^1B1g | 2 | 1.5569096 | 42.36567 | 341702.160 | 97.41 |
| ^1B1g | 3 | 1.5971363 | 43.46029 | 350530.890 | 92.39 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 1.4822509 | 40.33410 | 325316.464 | 99.76 |
| ^3B1g | 2 | 1.5417884 | 41.95420 | 338383.438 | 99.41 |
| ^3B1g | 3 | 1.5940810 | 43.37715 | 349860.329 | 96.62 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.7034429 | 19.14166 | 154387.872 | 97.27 |
| ^1B1u | 2 | 1.3912252 | 37.85716 | 305338.630 | 96.79 |
| ^1B1u | 3 | 1.4105264 | 38.38237 | 309574.750 | 92.01 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.4183966 | 11.38515 | 91827.447 | 99.58 |
| ^3B1u | 2 | 1.2673282 | 34.48575 | 278146.386 | 99.27 |
| ^3B1u | 3 | 1.3435105 | 36.55878 | 294866.458 | 98.97 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.4643758 | 12.63631 | 101918.701 | 95.67 |
| ^1B2g | 2 | 1.5199165 | 41.35903 | 333583.108 | 97.51 |
| ^1B2g | 3 | 1.5783864 | 42.95008 | 346415.777 | 90.97 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.4199898 | 11.42850 | 92177.102 | 98.93 |
| ^3B2g | 2 | 1.4638713 | 39.83396 | 321282.615 | 99.35 |
| ^3B2g | 3 | 1.5747781 | 42.85189 | 345623.845 | 96.53 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.4643758 | 12.63631 | 101918.701 | 95.67 |
| ^1B3g | 2 | 1.5199165 | 41.35903 | 333583.108 | 97.51 |
| ^1B3g | 3 | 1.5783864 | 42.95008 | 346415.777 | 90.97 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.4199898 | 11.42850 | 92177.102 | 98.93 |
| ^3B3g | 2 | 1.4638713 | 39.83396 | 321282.615 | 99.35 |
| ^3B3g | 3 | 1.5747781 | 42.85189 | 345623.845 | 96.53 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 1.3837688 | 37.65426 | 303702.138 | 96.99 |
| ^1Au | 2 | 1.3912254 | 37.85717 | 305338.674 | 96.79 |
| ^1Au | 3 | 1.7571800 | 47.81530 | 385656.425 | 94.03 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 1.3435098 | 36.55876 | 294866.309 | 98.97 |
| ^3Au | 2 | 1.3840169 | 37.66101 | 303756.589 | 98.72 |
| ^3Au | 3 | 1.7339312 | 47.18267 | 380553.913 | 97.36 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -197.9861890828
2 ^1Ag -197.5213617778
3 ^1Ag -197.4880475330
1 ^3Ag -198.0868844688
2 ^3Ag -197.6794451374
3 ^3Ag -197.5960208545
1 ^1B3u -198.8081834419
2 ^1B3u -197.7205280650
3 ^1B3u -197.4162609265
1 ^3B3u -198.8656108983
2 ^3B3u -197.7494132897
3 ^3B3u -197.4408012235
1 ^1B2u -198.8081834419
2 ^1B2u -197.7205280650
3 ^1B2u -197.4162609265
1 ^3B2u -198.8656108983
2 ^3B2u -197.7494132897
3 ^3B2u -197.4408012235
1 ^1B1g -197.5357535334
2 ^1B1g -197.5213612771
3 ^1B1g -197.4811346234
1 ^3B1g -197.5960199983
2 ^3B1g -197.5364824872
3 ^3B1g -197.4841899242
1 ^1B1u -198.3748279751
2 ^1B1u -197.6870457106
3 ^1B1u -197.6677445291
1 ^3B1u -198.6598742486
2 ^3B1u -197.8109426919
3 ^3B1u -197.7347604357
1 ^1B2g -198.6138951141
2 ^1B2g -197.5583543983
3 ^1B2g -197.4998844558
1 ^3B2g -198.6582811038
2 ^3B2g -197.6143995682
3 ^3B2g -197.5034927642
1 ^1B3g -198.6138951141
2 ^1B3g -197.5583543983
3 ^1B3g -197.4998844558
1 ^3B3g -198.6582811038
2 ^3B3g -197.6143995682
3 ^3B3g -197.5034927642
1 ^1Au -197.6945021179
2 ^1Au -197.6870455090
3 ^1Au -197.3210909072
1 ^3Au -197.7347611156
2 ^3Au -197.6942540211
3 ^3Au -197.3443396602
Total SCF energy: -198.6845117265
Total RSTAR energy: -199.0782708873
Total CCSD energy: -199.0821133290
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.6647484 | 18.08872 | 145895.412 | 0.15 |
| ^1Ag | 2 | 0.6744073 | 18.35156 | 148015.296 | 1.31 |
| ^1Ag | 3 | 1.0332372 | 28.11581 | 226769.353 | 81.08 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.9816874 | 26.71307 | 215455.489 | 98.72 |
| ^3Ag | 2 | 1.3899836 | 37.82338 | 305066.135 | 99.64 |
| ^3Ag | 3 | 1.4739075 | 40.10706 | 323485.309 | 99.58 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.2669365 | 7.26371 | 58585.783 | 95.50 |
| ^1B3u | 2 | 1.1877166 | 32.31941 | 260673.653 | 4.06 |
| ^1B3u | 3 | 1.3553475 | 36.88088 | 297464.400 | 92.29 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.2097646 | 5.70798 | 46038.004 | 98.92 |
| ^3B3u | 2 | 1.1438227 | 31.12500 | 251040.066 | 9.68 |
| ^3B3u | 3 | 1.3237878 | 36.02210 | 290537.830 | 97.87 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.2669365 | 7.26371 | 58585.783 | 95.50 |
| ^1B2u | 2 | 1.1877166 | 32.31941 | 260673.653 | 4.06 |
| ^1B2u | 3 | 1.3553475 | 36.88088 | 297464.400 | 92.29 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.2097646 | 5.70798 | 46038.004 | 98.92 |
| ^3B2u | 2 | 1.1438227 | 31.12500 | 251040.066 | 9.68 |
| ^3B2u | 3 | 1.3237878 | 36.02210 | 290537.830 | 97.87 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.6647476 | 18.08870 | 145895.239 | 0.08 |
| ^1B1g | 2 | 1.2688308 | 34.52664 | 278476.166 | 0.79 |
| ^1B1g | 3 | 1.5356775 | 41.78791 | 337042.258 | 98.69 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.6453107 | 17.55980 | 141629.320 | 0.31 |
| ^3B1g | 2 | 1.1939287 | 32.48845 | 262037.058 | 2.26 |
| ^3B1g | 3 | 1.4739068 | 40.10704 | 323485.153 | 99.58 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.7003922 | 19.05864 | 153718.309 | 95.83 |
| ^1B1u | 2 | 1.1821633 | 32.16830 | 259454.843 | 1.06 |
| ^1B1u | 3 | 1.1917432 | 32.42898 | 261557.405 | 14.98 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.4105629 | 11.17199 | 90108.147 | 99.51 |
| ^3B1u | 2 | 0.7452984 | 20.28060 | 163574.097 | 0.38 |
| ^3B1u | 3 | 0.7482037 | 20.35966 | 164211.719 | 0.69 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.4465553 | 12.15139 | 98007.558 | 90.46 |
| ^1B2g | 2 | 1.0311035 | 28.05775 | 226301.051 | 8.16 |
| ^1B2g | 3 | 1.5114252 | 41.12797 | 331719.488 | 95.03 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.4123443 | 11.22046 | 90499.117 | 98.27 |
| ^3B2g | 2 | 0.9588831 | 26.09254 | 210450.524 | 16.60 |
| ^3B2g | 3 | 1.4523369 | 39.52010 | 318751.111 | 98.81 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.4465553 | 12.15139 | 98007.558 | 90.46 |
| ^1B3g | 2 | 1.0311035 | 28.05775 | 226301.051 | 8.16 |
| ^1B3g | 3 | 1.5114252 | 41.12797 | 331719.488 | 95.03 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.4123443 | 11.22046 | 90499.117 | 98.27 |
| ^3B3g | 2 | 0.9588831 | 26.09254 | 210450.524 | 16.60 |
| ^3B3g | 3 | 1.4523369 | 39.52010 | 318751.111 | 98.81 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.7413885 | 20.17421 | 162715.968 | 0.09 |
| ^1Au | 2 | 1.1821633 | 32.16830 | 259454.843 | 1.06 |
| ^1Au | 3 | 1.3889630 | 37.79561 | 304842.144 | 97.09 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.7452984 | 20.28060 | 163574.100 | 0.38 |
| ^3Au | 2 | 1.0933006 | 29.75022 | 239951.735 | 2.52 |
| ^3Au | 3 | 1.3460067 | 36.62670 | 295414.316 | 99.10 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -198.4173649131
2 ^1Ag -198.4077060095
3 ^1Ag -198.0488761242
1 ^3Ag -198.1004258820
2 ^3Ag -197.6921297311
3 ^3Ag -197.6082057966
1 ^1B3u -198.8151768569
2 ^1B3u -197.8943967625
3 ^1B3u -197.7267657850
1 ^3B3u -198.8723487468
2 ^3B3u -197.9382906148
3 ^3B3u -197.7583255598
1 ^1B2u -198.8151768569
2 ^1B2u -197.8943967625
3 ^1B2u -197.7267657850
1 ^3B2u -198.8723487468
2 ^3B2u -197.9382906148
3 ^3B2u -197.7583255598
1 ^1B1g -198.4173657030
2 ^1B1g -197.8132825432
3 ^1B1g -197.5464357951
1 ^3B1g -198.4368026590
2 ^3B1g -197.8881846319
3 ^3B1g -197.6082065106
1 ^1B1u -198.3817211735
2 ^1B1u -197.8999500719
3 ^1B1u -197.8903700928
1 ^3B1u -198.6715503968
2 ^3B1u -198.3368148955
3 ^3B1u -198.3339096783
1 ^1B2g -198.6355580345
2 ^1B2g -198.0510098609
3 ^1B2g -197.5706881165
1 ^3B2g -198.6697690102
2 ^3B2g -198.1232301798
3 ^3B2g -197.6297763930
1 ^1B3g -198.6355580345
2 ^1B3g -198.0510098609
3 ^1B3g -197.5706881165
1 ^3B3g -198.6697690102
2 ^3B3g -198.1232301798
3 ^3B3g -197.6297763930
1 ^1Au -198.3407248192
2 ^1Au -197.8999500719
3 ^1Au -197.6931503092
1 ^3Au -198.3368148855
2 ^3Au -197.9888127689
3 ^3Au -197.7361066526
Total SCF energy: -198.6845117265
Total RSTAR energy: -199.0821133290
Total CC3 energy: -199.0889640392
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.5498688 | 14.96269 | 120682.246 | 0.12 |
| ^1Ag | 2 | 0.5656282 | 15.39153 | 124141.034 | 0.88 |
| ^1Ag | 3 | 0.9874433 | 26.86970 | 216718.742 | 64.68 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.9810579 | 26.69594 | 215317.312 | 98.57 |
| ^3Ag | 2 | 1.3868737 | 37.73875 | 304383.600 | 99.57 |
| ^3Ag | 3 | 1.4698173 | 39.99576 | 322587.600 | 99.51 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.2657604 | 7.23171 | 58327.661 | 94.70 |
| ^1B3u | 2 | 1.0710195 | 29.14392 | 235061.607 | 3.07 |
| ^1B3u | 3 | 1.3494710 | 36.72097 | 296174.643 | 88.45 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.2097287 | 5.70701 | 46030.136 | 98.77 |
| ^3B3u | 2 | 1.0272229 | 27.95216 | 225449.361 | 6.68 |
| ^3B3u | 3 | 1.3077216 | 35.58491 | 287011.703 | 80.46 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.2657604 | 7.23171 | 58327.661 | 94.70 |
| ^1B2u | 2 | 1.0710195 | 29.14392 | 235061.607 | 3.07 |
| ^1B2u | 3 | 1.3494710 | 36.72097 | 296174.643 | 88.45 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.2097287 | 5.70701 | 46030.136 | 98.77 |
| ^3B2u | 2 | 1.0272229 | 27.95216 | 225449.361 | 6.68 |
| ^3B2u | 3 | 1.3077216 | 35.58491 | 287011.703 | 80.46 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.5498683 | 14.96268 | 120682.147 | 0.06 |
| ^1B1g | 2 | 1.0785688 | 29.34935 | 236718.494 | 0.22 |
| ^1B1g | 3 | 1.5319214 | 41.68570 | 336217.872 | 98.61 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.5241643 | 14.26324 | 115040.766 | 0.23 |
| ^3B1g | 2 | 1.0092289 | 27.46252 | 221500.147 | 0.69 |
| ^3B1g | 3 | 1.4698173 | 39.99576 | 322587.605 | 99.51 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.6901972 | 18.78122 | 151480.767 | 95.36 |
| ^1B1u | 2 | 0.9785577 | 26.62791 | 214768.593 | 0.22 |
| ^1B1u | 3 | 1.0219853 | 27.80963 | 224299.844 | 5.54 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.4103770 | 11.16693 | 90067.333 | 99.48 |
| ^3B1u | 2 | 0.6443625 | 17.53400 | 141421.218 | 0.28 |
| ^3B1u | 3 | 0.6477630 | 17.62653 | 142167.550 | 0.64 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.4396517 | 11.96353 | 96492.384 | 86.81 |
| ^1B2g | 2 | 0.9191257 | 25.01068 | 201724.772 | 10.19 |
| ^1B2g | 3 | 1.4758922 | 40.16107 | 323920.904 | 11.38 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.4092173 | 11.13537 | 89812.816 | 97.62 |
| ^3B2g | 2 | 0.8414794 | 22.89782 | 184683.369 | 19.62 |
| ^3B2g | 3 | 1.4453119 | 39.32894 | 317209.283 | 97.95 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.4396517 | 11.96353 | 96492.384 | 86.81 |
| ^1B3g | 2 | 0.9191257 | 25.01068 | 201724.772 | 10.19 |
| ^1B3g | 3 | 1.4758922 | 40.16107 | 323920.904 | 11.38 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.4092173 | 11.13537 | 89812.816 | 97.62 |
| ^3B3g | 2 | 0.8414794 | 22.89782 | 184683.369 | 19.62 |
| ^3B3g | 3 | 1.4453119 | 39.32894 | 317209.283 | 97.95 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.6400385 | 17.41633 | 140472.206 | 0.07 |
| ^1Au | 2 | 0.9785610 | 26.62800 | 214769.316 | 0.22 |
| ^1Au | 3 | 1.3873913 | 37.75284 | 304497.183 | 96.50 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.6443618 | 17.53398 | 141421.057 | 0.28 |
| ^3Au | 2 | 0.8893423 | 24.20024 | 195188.073 | 0.67 |
| ^3Au | 3 | 1.3441038 | 36.57492 | 294996.672 | 98.90 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -198.5390952612
2 ^1Ag -198.5233358623
3 ^1Ag -198.1015207838
1 ^3Ag -198.1079061717
2 ^3Ag -197.7020902984
3 ^3Ag -197.6191467714
1 ^1B3u -198.8232036589
2 ^1B3u -198.0179445414
3 ^1B3u -197.7394930615
1 ^3B3u -198.8792353058
2 ^3B3u -198.0617411598
3 ^3B3u -197.7812424866
1 ^1B2u -198.8232036589
2 ^1B2u -198.0179445414
3 ^1B2u -197.7394930615
1 ^3B2u -198.8792353058
2 ^3B2u -198.0617411598
3 ^3B2u -197.7812424866
1 ^1B1g -198.5390957114
2 ^1B1g -198.0103952103
3 ^1B1g -197.5570426820
1 ^3B1g -198.5647997375
2 ^3B1g -198.0797350994
3 ^3B1g -197.6191467495
1 ^1B1u -198.3987668752
2 ^1B1u -198.1104063170
3 ^1B1u -198.0669787412
1 ^3B1u -198.6785870691
2 ^3B1u -198.4446015516
3 ^3B1u -198.4412010138
1 ^1B2g -198.6493123846
2 ^1B2g -198.1698383392
3 ^1B2g -197.6130717928
1 ^3B2g -198.6797467341
2 ^3B2g -198.2474846889
3 ^3B2g -197.6436521866
1 ^1B3g -198.6493123846
2 ^1B3g -198.1698383392
3 ^1B3g -197.6130717928
1 ^3B3g -198.6797467341
2 ^3B3g -198.2474846889
3 ^3B3g -197.6436521866
1 ^1Au -198.4489255685
2 ^1Au -198.1104030257
3 ^1Au -197.7015727757
1 ^3Au -198.4446022866
2 ^3Au -198.1996217348
3 ^3Au -197.7448602889
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 2114.912 369.541
Date and time (Linux) : Wed Oct 9 09:54:03 2019
Host name : nazare077.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 35 minutes 15 seconds
Total wall time used in DALTON: 6 minutes 10 seconds
Date and time (Linux) : Wed Oct 9 09:54:03 2019
Host name : nazare077.cluster
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