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BSE-PES/Data/diatomics/N2/DZ/n2_n2-20.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 08:25:58 2019
Host name : nazare090.cluster
* Work memory size : 6400000000 = 47.684 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/N2/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=7.0 Atoms=2
N 0.0000000 0.0000000000 0.000
N 0.00000000 0.0000000000 2.000
*******************************************************************
*********** 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: 7.00000
Number of symmetry independent centers: 2
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 7 :
"/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
----------------------------
7 : 0.00000000 0.00000000 1.00000000 Isotope 1
The following elements were found: X Y Z
SYMGRP: Point group information
-------------------------------
@ Full point group is: D(oo,h)
@ Represented as: D2h
@ * The irrep name for each symmetry: 1: Ag 2: B3u 3: B2u 4: B1g 5: B1u 6: B2g 7: B3g 8: Au
* The point group was generated by:
Reflection in the yz-plane
Reflection in the xz-plane
Reflection in the xy-plane
* Group multiplication table
| E C2z C2y C2x i Oxy Oxz Oyz
-----+----------------------------------------
E | E C2z C2y C2x i Oxy Oxz Oyz
C2z | C2z E C2x C2y Oxy i Oyz Oxz
C2y | C2y C2x E C2z Oxz Oyz i Oxy
C2x | C2x C2y C2z E Oyz Oxz Oxy i
i | i Oxy Oxz Oyz E C2z C2y C2x
Oxy | Oxy i Oyz Oxz C2z E C2x C2y
Oxz | Oxz Oyz i Oxy C2y C2x E C2z
Oyz | Oyz Oxz Oxy i C2x C2y C2z E
* Character table
| E C2z C2y C2x i Oxy Oxz Oyz
-----+----------------------------------------
Ag | 1 1 1 1 1 1 1 1
B3u | 1 -1 -1 1 -1 1 1 -1
B2u | 1 -1 1 -1 -1 1 -1 1
B1g | 1 1 -1 -1 1 1 -1 -1
B1u | 1 1 -1 -1 -1 -1 1 1
B2g | 1 -1 1 -1 1 -1 1 -1
B3g | 1 -1 -1 1 1 -1 -1 1
Au | 1 1 1 1 -1 -1 -1 -1
* Direct product table
| Ag B3u B2u B1g B1u B2g B3g Au
-----+----------------------------------------
Ag | Ag B3u B2u B1g B1u B2g B3g Au
B3u | B3u Ag B1g B2u B2g B1u Au B3g
B2u | B2u B1g Ag B3u B3g Au B1u B2g
B1g | B1g B2u B3u Ag Au B3g B2g B1u
B1u | B1u B2g B3g Au Ag B3u B2u B1g
B2g | B2g B1u Au B3g B3u Ag B1g B2u
B3g | B3g Au B1u B2g B2u B1g Ag B3u
Au | Au B3g B2g B1u B1g B2u B3u Ag
Isotopic Masses
---------------
N _1 14.003074
N _2 14.003074
Total mass: 28.006148 amu
Natural abundance: 99.261 %
Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
Atoms and basis sets
--------------------
Number of atom types : 1
Total number of atoms: 2
Basis set used is "cc-pVDZ" from the basis set library.
label atoms charge prim cont basis
----------------------------------------------------------------------
N 2 7.0000 27 15 [9s4p1d|3s2p1d]
----------------------------------------------------------------------
total: 2 14.0000 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
N / 1 : 1 x 0.0000000000 2 y 0.0000000000 3 z 1.0000000000
N / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -1.0000000000
Symmetry Coordinates
--------------------
Number of coordinates in each symmetry: 1 1 1 0 1 1 1 0
Symmetry Ag ( 1)
1 N z [ 3 - 6 ]/2
Symmetry B3u ( 2)
2 N x [ 1 + 4 ]/2
Symmetry B2u ( 3)
3 N y [ 2 + 5 ]/2
Symmetry B1u ( 5)
4 N z [ 3 + 6 ]/2
Symmetry B2g ( 6)
5 N x [ 1 - 4 ]/2
Symmetry B3g ( 7)
6 N y [ 2 - 5 ]/2
Interatomic separations (in Angstrom):
--------------------------------------
N _1 N _2
------ ------
N _1: 0.000000
N _2: 1.058354 0.000000
Max interatomic separation is 1.0584 Angstrom ( 2.0000 Bohr)
between atoms 2 and 1, "N _2" and "N _1".
Min YX interatomic separation is 1.0584 Angstrom ( 2.0000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: N _2 N _1 1.058354
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 7.842520 0.000000 1.000000 0.000000
IC 7.842520 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 64440.89 MHz ( 2.149517 cm-1)
@ Nuclear repulsion energy : 24.500000000000 Hartree
Symmetry Orbitals
-----------------
Number of orbitals in each symmetry: 8 3 3 1 8 3 3 1
Symmetry Ag ( 1)
1 N s 1 + 2
2 N s 3 + 4
3 N s 5 + 6
4 N pz 11 - 12
5 N pz 17 - 18
6 N dxx 19 + 20
7 N dyy 25 + 26
8 N dzz 29 + 30
Symmetry B3u( 2)
9 N px 7 + 8
10 N px 13 + 14
11 N dxz 23 - 24
Symmetry B2u( 3)
12 N py 9 + 10
13 N py 15 + 16
14 N dyz 27 - 28
Symmetry B1g( 4)
15 N dxy 21 + 22
Symmetry B1u( 5)
16 N s 1 - 2
17 N s 3 - 4
18 N s 5 - 6
19 N pz 11 + 12
20 N pz 17 + 18
21 N dxx 19 - 20
22 N dyy 25 - 26
23 N dzz 29 - 30
Symmetry B2g( 6)
24 N px 7 - 8
25 N px 13 - 14
26 N dxz 23 + 24
Symmetry B3g( 7)
27 N py 9 - 10
28 N py 15 - 16
29 N dyz 27 + 28
Symmetry Au ( 8)
30 N 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: 0.06 seconds
Total wall time used in HERMIT: 0.03 seconds
.----------------------------------.
| End of Integral Section (HERMIT) |
`----------------------------------'
.--------------------------------------------.
| Starting in Wave Function Section (SIRIUS) |
`--------------------------------------------'
NCCEXCI for singlet: 3 3 3 3 3 3 3 3
NCCEXCI for triplet: 3 3 3 3 3 3 3 3
*** Output from Huckel module :
Using EWMO model: F
Using EHT model: T
Number of Huckel orbitals each symmetry: 3 1 1 0 3 1 1 0
Huckel EHT eigenvalues for symmetry : 1
-15.710764 -1.377456 -0.467665
Huckel EHT eigenvalues for symmetry : 2
-0.656200
Huckel EHT eigenvalues for symmetry : 3
-0.656200
Huckel EHT eigenvalues for symmetry : 5
-15.698929 -0.810175 -0.212611
Huckel EHT eigenvalues for symmetry : 6
-0.361200
Huckel EHT eigenvalues for symmetry : 7
-0.361200
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 08:25:58 2019
Host name : nazare090.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 14
@ Number of electrons in active shells 0
@ Total charge of the molecule 0
@ Spin multiplicity and 2 M_S 1 0
@ Total number of symmetries 8 (point group: D2h)
@ Reference state symmetry 1 (irrep name : Ag )
Orbital specifications
======================
@ Abelian symmetry species All | 1 2 3 4 5 6 7 8
@ | Ag B3u B2u B1g B1u B2g B3g Au
--- | --- --- --- --- --- --- --- ---
@ Total number of orbitals 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 7 | 3 1 1 0 2 0 0 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 14 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
@ 1 -108.604210021 2.84D+00 -1.09D+02 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.008967
@ MULPOP N _1 0.00; N _2 0.00;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -108.943790341 4.45D-01 -3.40D-01 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 1.995048
@ MULPOP N _1 -0.00; N _2 -0.00;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -108.954100018 9.03D-02 -1.03D-02 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.000572
@ MULPOP N _1 0.00; N _2 0.00;
3 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 4 -108.954715160 1.60D-02 -6.15D-04 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.000067
@ MULPOP N _1 -0.00; N _2 -0.00;
-----------------------------------------------------------------------------
@ 5 -108.954735972 1.52D-03 -2.08D-05 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.000167
@ MULPOP N _1 0.00; N _2 0.00;
-----------------------------------------------------------------------------
@ 6 -108.954736149 1.00D-04 -1.77D-07 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.000160
@ MULPOP N _1 -0.00; N _2 -0.00;
-----------------------------------------------------------------------------
@ 7 -108.954736150 7.08D-06 -4.89D-10 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.000161
@ MULPOP N _1 0.00; N _2 0.00;
-----------------------------------------------------------------------------
@ 8 -108.954736150 7.63D-07 -3.95D-12 3 1 1 0 2 0 0 0
@ *** DIIS converged in 8 iterations !
@ Converged SCF energy, gradient: -108.954736149735 7.63D-07
- total time used in SIRFCK : 0.00 seconds
*** SCF orbital energy analysis ***
Only the 20 lowest virtual orbital energies printed in each symmetry.
Number of electrons : 14
Orbital occupations : 3 1 1 0 2 0 0 0
Sym Hartree-Fock orbital energies
1 Ag -15.67534624 -1.50082164 -0.63001668 0.79236552 0.88309757
1.74467902 2.82771662 3.87136913
2 B3u -0.62583792 0.86002156 1.92376642
3 B2u -0.62583792 0.86002156 1.92376642
4 B1g 1.74467902
5 B1u -15.67097683 -0.76162132 0.60394315 1.16237711 1.63386106
2.32644356 3.37740965 4.24708564
6 B2g 0.19659161 1.06024163 3.04044338
7 B3g 0.19659161 1.06024163 3.04044338
8 Au 2.32644356
E(LUMO) : 0.19659161 au (symmetry 7)
- E(HOMO) : -0.62583792 au (symmetry 3)
------------------------------------------
gap : 0.82242953 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.029 0.008
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep Ag in D2h )
@ Total charge of molecule: 0
@ Final HF energy: -108.954736149735
@ Nuclear repulsion: 24.500000000000
@ Electronic energy: -133.454736149735
@ Final gradient norm: 0.000000763309
Date and time (Linux) : Wed Oct 9 08:25:58 2019
Host name : nazare090.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 N :s 0.7070 -0.0127 -0.0110 -0.2630 -0.3297 0.0000 -0.3155
2 N :s 0.0033 0.6596 0.1965 -1.0002 -1.4345 0.0000 -0.7362
3 N :s 0.0000 -0.2026 0.2349 0.9616 1.9204 -0.0000 0.9968
4 N :pz -0.0023 -0.3346 0.6679 0.5018 -0.5913 -0.0000 0.4835
5 N :pz 0.0015 0.1213 -0.1013 -1.1320 0.6951 0.0000 -0.8157
6 N :dxx -0.0009 -0.0065 0.0035 -0.0385 -0.0993 -0.3234 -0.3984
7 N :dyy -0.0009 -0.0065 0.0035 -0.0385 -0.0993 0.3234 -0.3984
8 N :dzz -0.0004 0.0189 -0.0180 -0.0915 -0.1124 0.0000 0.3294
Orbital 8
1 N :s 0.3736
2 N :s 2.6693
3 N :s -0.7341
4 N :pz -0.2019
5 N :pz 0.1667
6 N :dxx -0.4581
7 N :dyy -0.4581
8 N :dzz -0.6654
Molecular orbitals for symmetry species 2 (B3u)
------------------------------------------------
Orbital 1 2 3
1 N :px 0.6342 -0.9287 0.4549
2 N :px -0.0454 1.0479 -0.2892
3 N :dxz -0.0485 0.1040 0.5962
Molecular orbitals for symmetry species 3 (B2u)
------------------------------------------------
Orbital 1 2 3
1 N :py 0.6342 -0.9287 0.4549
2 N :py -0.0454 1.0479 -0.2892
3 N :dyz -0.0485 0.1040 0.5962
Molecular orbitals for symmetry species 4 (B1g)
------------------------------------------------
Orbital 1
1 N :dxy 0.6468
Molecular orbitals for symmetry species 5 (B1u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :s 0.7081 0.0009 0.0172 0.2899 -0.6448 0.0000 0.2990
2 N :s 0.0044 0.6398 -0.3484 0.8484 -2.6740 0.0000 1.2395
3 N :s -0.0022 0.0629 -4.0973 -3.1216 8.6129 0.0000 2.1647
4 N :pz -0.0035 0.3311 0.0434 0.9537 0.4403 -0.0000 -1.8293
5 N :pz 0.0021 -0.0368 2.7473 0.2163 -3.2779 -0.0000 -0.6444
6 N :dxx -0.0008 0.0026 0.0065 0.0169 -0.1672 -0.3941 -0.2859
7 N :dyy -0.0008 0.0026 0.0065 0.0169 -0.1672 0.3941 -0.2859
8 N :dzz 0.0003 -0.0095 -0.0501 0.2225 0.0552 0.0000 0.7596
Orbital 8
1 N :s -0.1726
2 N :s 0.9104
3 N :s 3.8680
4 N :pz 0.6449
5 N :pz -1.6645
6 N :dxx -0.6490
7 N :dyy -0.6490
8 N :dzz -0.7051
Molecular orbitals for symmetry species 6 (B2g)
------------------------------------------------
Orbital 1 2 3
1 N :px 0.6235 1.0852 -0.4504
2 N :px 0.4254 -1.6849 -0.2803
3 N :dxz 0.0127 0.0848 1.1479
Molecular orbitals for symmetry species 7 (B3g)
------------------------------------------------
Orbital 1 2 3
1 N :py 0.6235 1.0852 -0.4504
2 N :py 0.4254 -1.6849 -0.2803
3 N :dyz 0.0127 0.0848 1.1479
Molecular orbitals for symmetry species 8 (Au )
------------------------------------------------
Orbital 1
1 N :dxy 0.7882
Total CPU time used in SIRIUS : 0.07 seconds
Total wall time used in SIRIUS : 0.02 seconds
Date and time (Linux) : Wed Oct 9 08:25:58 2019
Host name : nazare090.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 : 31
Number of t2 amplitudes : 1964
Total number of amplitudes in ccsd : 1995
Iter. 1: Coupled cluster MP2 energy : -109.2608773119978309
Iter. 1: Coupled cluster CC2 energy : -109.2607575337235630
Iter. 2: Coupled cluster CC2 energy : -109.2646638627979314
Iter. 3: Coupled cluster CC2 energy : -109.2651386238419917
Iter. 4: Coupled cluster CC2 energy : -109.2651250052239220
Iter. 5: Coupled cluster CC2 energy : -109.2651264266552147
Iter. 6: Coupled cluster CC2 energy : -109.2651266393573906
Iter. 7: Coupled cluster CC2 energy : -109.2651266354575199
CC2 energy converged to within 0.10D-07 is -109.265126635458
Final 2-norm of the CC vector function: 2.68250275D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -108.9547361497
Total MP2 energy: -109.2608773120
Total CC2 energy: -109.2651266355
+--------------------------------------------+
! 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: 1995
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 26
Start vector guessed from diagonal
... selected element no. 11
Start vector guessed from diagonal
... selected element no. 16
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.9504329965 25.8625974341
2 1.0008548459 27.2346457491
3 1.0663911716 29.0179798893
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.314693638940369
@@ 1 2 -108.264271789597871
@@ 1 3 -108.198735463829891
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 25.8626 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9527 %
Double Excitation Contribution : 6.0473 %
||T1||/||T2|| : 3.9416
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 | | 0.942811 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 2 1 3 3 | 14 13 | 987 | 0.055724 |
| 6 5 2 1 | 1 1 1 3 | 19 13 | 1067 | 0.116909 |
| 7 5 3 1 | 1 1 1 3 | 22 13 | 1127 | 0.116911 |
| 1 5 5 1 | 2 1 2 3 | 31 13 | 1361 | -0.051376 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9602
Printed all single excitations greater than 0.193858
Printed all double excitations greater than 0.049182
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 27.2346 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9512 %
Double Excitation Contribution : 4.0488 %
||T1||/||T2|| : 4.8681
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 11 | | 0.938650 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 12 11 | 77 | -0.043486 |
| 6 5 2 1 | 1 1 1 3 | 19 13 | 1067 | 0.041893 |
| 7 5 3 1 | 1 1 1 3 | 22 13 | 1127 | 0.041892 |
| 1 5 5 1 | 1 2 2 3 | 30 14 | 1332 | 0.048468 |
| 1 6 5 2 | 1 1 2 1 | 30 19 | 1337 | 0.093570 |
| 1 7 5 3 | 1 1 2 1 | 30 22 | 1340 | 0.093570 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9520
Printed all single excitations greater than 0.195909
Printed all double excitations greater than 0.040243
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.0180 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4336 %
Double Excitation Contribution : 5.5664 %
||T1||/||T2|| : 4.1188
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 12 | | 0.878446 |
| 2 2 | 1 1 | 16 | | -0.270314 |
| 3 3 | 1 1 | 18 | | -0.270332 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 3 | 19 13 | 1067 | -0.049616 |
| 7 5 3 1 | 1 1 1 3 | 22 13 | 1127 | -0.049614 |
| 1 6 5 2 | 2 1 2 1 | 31 19 | 1367 | 0.094058 |
| 1 7 5 3 | 2 1 2 1 | 31 22 | 1370 | 0.094058 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9698
Printed all single excitations greater than 0.194354
Printed all double excitations greater than 0.047187
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3959
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 26
Start vector guessed from diagonal
... selected element no. 11
Start vector guessed from diagonal
... selected element no. 16
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8840635906 24.0565940297
2 0.9671946984 26.3187065445
3 0.9992493943 27.1909591904
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.381063044862159
@@ 1 2 -108.297931937037518
@@ 1 3 -108.265877241138995
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 24.0566 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0696 %
Double Excitation Contribution (+/-): 0.2731 % / 0.6573 %
||T1||/||T2|| : 10.3191
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 11 | | -0.329658 |
| 1 1 | 2 3 | 12 | | 0.320462 |
| 5 5 | 1 2 | 26 | | 0.861881 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 3 | 19 13 | (+) 1067 | 0.023815 |
| 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | 0.035612 |
| 7 5 3 1 | 1 1 1 3 | 22 13 | (+) 1127 | 0.023815 |
| 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | 0.035612 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9787
Printed all single excitations greater than 0.199067
Printed all double excitations greater than 0.019291
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.3187 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7555 %
Double Excitation Contribution (+/-): 0.4285 % / 0.8160 %
||T1||/||T2|| : 8.9082
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 11 | | 0.838422 |
| 1 1 | 2 3 | 12 | | 0.378627 |
| 2 2 | 1 1 | 16 | | 0.243492 |
| 3 3 | 1 1 | 18 | | 0.243507 |
+-----------------------------------------------------------------------------+
| 6 1 5 2 | 1 1 2 1 | 16 7 | (+) 623 | -0.033001 |
| 7 1 5 3 | 1 1 2 1 | 16 8 | (+) 795 | -0.033002 |
| 1 5 5 1 | 1 2 2 3 | 30 14 | (-) 1332 | -0.022667 |
| 1 6 5 2 | 1 1 2 1 | 30 19 | (-) 1337 | -0.040905 |
| 1 7 5 3 | 1 1 2 1 | 30 22 | (-) 1340 | -0.040905 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.198752
Printed all double excitations greater than 0.022311
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.1910 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4819 %
Double Excitation Contribution (+/-): 0.9459 % / 1.5722 %
||T1||/||T2|| : 6.2219
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 11 | | 0.412638 |
| 1 1 | 2 3 | 12 | | -0.668306 |
| 2 2 | 1 1 | 16 | | -0.268307 |
| 3 3 | 1 1 | 18 | | -0.268312 |
| 5 5 | 1 2 | 26 | | 0.445201 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 3 | 19 13 | (+) 1067 | 0.045342 |
| 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | 0.054044 |
| 7 5 3 1 | 1 1 1 3 | 22 13 | (+) 1127 | 0.045342 |
| 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | 0.054043 |
| 1 6 5 2 | 2 1 2 1 | 31 19 | (-) 1367 | 0.040756 |
| 1 7 5 3 | 2 1 2 1 | 31 22 | (-) 1370 | 0.040756 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9861
Printed all single excitations greater than 0.197466
Printed all double excitations greater than 0.031737
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1638
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 16
Start vector guessed from diagonal
... selected element no. 7
Start vector guessed from diagonal
... selected element no. 5
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5444350317 14.8148308255
2 1.0104515441 27.4957851923
3 1.0668255202 29.0297991138
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.720691603736228
@@ 2 2 -108.254675091350009
@@ 2 3 -108.198301115306450
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.8148 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.5940 %
Double Excitation Contribution : 6.4060 %
||T1||/||T2|| : 3.8223
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 16 | | 0.959370 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 1 1 1 2 | 1 7 | 841 | 0.053237 |
| 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.149638 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.119044 |
| 2 5 5 1 | 2 5 1 2 | 18 11 | 938 | 0.057015 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9813
Printed all single excitations greater than 0.193488
Printed all double excitations greater than 0.050620
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 27.4958 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1076 %
Double Excitation Contribution : 4.8924 %
||T1||/||T2|| : 4.4090
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 | | 0.972647 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.045332 |
| 2 5 5 1 | 1 1 1 3 | 17 13 | 977 | 0.070214 |
| 2 5 5 1 | 2 1 2 3 | 20 13 | 980 | 0.057489 |
| 6 1 1 5 | 3 3 2 2 | 6 32 | 1346 | 0.050094 |
| 5 1 2 5 | 2 3 1 2 | 11 32 | 1351 | 0.087384 |
| 5 1 2 5 | 5 3 1 2 | 14 32 | 1354 | 0.087860 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9870
Printed all single excitations greater than 0.195046
Printed all double excitations greater than 0.044238
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.0298 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1361 %
Double Excitation Contribution : 1.8639 %
||T1||/||T2|| : 7.2561
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 7 | | 0.979401 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 2 3 | 4 12 | 202 | -0.049919 |
| 2 1 1 1 | 2 2 3 3 | 6 12 | 204 | -0.033193 |
| 2 5 1 5 | 1 2 2 2 | 3 27 | 471 | 0.028510 |
| 6 5 1 1 | 2 5 2 3 | 5 17 | 1045 | 0.033113 |
| 6 5 1 1 | 2 5 3 3 | 8 17 | 1048 | 0.031711 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9827
Printed all single excitations greater than 0.198127
Printed all double excitations greater than 0.027305
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3258
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 16
Start vector guessed from diagonal
... selected element no. 7
Start vector guessed from diagonal
... selected element no. 5
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4398184851 11.9680697816
2 0.9858262845 26.8256977926
3 1.0253614170 27.9015034717
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.825308150326052
@@ 2 2 -108.279300350927457
@@ 2 3 -108.239765218472442
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.9681 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6706 %
Double Excitation Contribution (+/-): 0.3442 % / 0.9851 %
||T1||/||T2|| : 8.6153
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 16 | | 0.983724 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.039263 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | 0.039271 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.053485 |
| 2 5 5 1 | 2 5 1 2 | 18 11 | (-) 938 | -0.026969 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9871
Printed all single excitations greater than 0.198666
Printed all double excitations greater than 0.023060
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.8257 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5644 %
Double Excitation Contribution (+/-): 0.4488 % / 0.9868 %
||T1||/||T2|| : 8.2860
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 7 | | 0.225708 |
| 2 1 | 1 3 | 5 | | 0.939713 |
+-----------------------------------------------------------------------------+
| 6 5 5 5 | 1 2 1 2 | 13 27 | (+) 481 | -0.034648 |
| 2 1 3 3 | 2 5 1 1 | 7 12 | (+) 664 | -0.028949 |
| 2 5 5 1 | 1 1 1 3 | 17 13 | (-) 977 | -0.029459 |
| 2 5 5 1 | 2 1 2 3 | 20 13 | (-) 980 | -0.024166 |
| 5 1 2 5 | 2 3 1 2 | 11 32 | (-) 1351 | -0.040311 |
| 5 1 2 5 | 5 3 1 2 | 14 32 | (-) 1354 | -0.040121 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9699
Printed all single excitations greater than 0.198559
Printed all double excitations greater than 0.023963
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.9015 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4525 %
Double Excitation Contribution (+/-): 0.1275 % / 0.4200 %
||T1||/||T2|| : 13.4774
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 7 | | 0.943073 |
| 2 1 | 1 3 | 5 | | -0.263025 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 3 3 | 6 12 | (-) 204 | 0.015606 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9792
Printed all single excitations greater than 0.199452
Printed all double excitations greater than 0.014799
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1638
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 16
Start vector guessed from diagonal
... selected element no. 8
Start vector guessed from diagonal
... selected element no. 5
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5444350317 14.8148308255
2 1.0104515441 27.4957851923
3 1.0668255202 29.0297991138
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.720691603736228
@@ 3 2 -108.254675091350023
@@ 3 3 -108.198301115306435
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.8148 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.5940 %
Double Excitation Contribution : 6.4060 %
||T1||/||T2|| : 3.8223
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 16 | | 0.959370 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 1 1 2 2 | 4 7 | 844 | 0.053237 |
| 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.119044 |
| 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.149638 |
| 3 5 5 1 | 2 5 1 2 | 18 11 | 938 | 0.057015 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9813
Printed all single excitations greater than 0.193488
Printed all double excitations greater than 0.050620
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 27.4958 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1076 %
Double Excitation Contribution : 4.8924 %
||T1||/||T2|| : 4.4090
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 | | 0.972647 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.045332 |
| 3 5 5 1 | 1 1 1 3 | 17 13 | 977 | 0.057489 |
| 3 5 5 1 | 2 1 2 3 | 20 13 | 980 | 0.070214 |
| 7 1 1 5 | 3 3 2 2 | 6 32 | 1346 | 0.050094 |
| 5 1 3 5 | 1 3 1 2 | 11 32 | 1351 | 0.087860 |
| 5 1 3 5 | 4 3 1 2 | 14 32 | 1354 | 0.087384 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9870
Printed all single excitations greater than 0.195046
Printed all double excitations greater than 0.044238
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.0298 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1361 %
Double Excitation Contribution : 1.8639 %
||T1||/||T2|| : 7.2561
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 8 | | 0.979401 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 4 1 3 | 1 14 | 235 | -0.049919 |
| 7 1 5 1 | 2 3 2 3 | 17 13 | 233 | -0.033193 |
| 3 5 1 5 | 1 2 2 2 | 3 27 | 471 | 0.028510 |
| 3 5 5 1 | 1 6 2 3 | 19 18 | 1079 | 0.031711 |
| 7 6 1 2 | 2 1 1 1 | 2 19 | 1082 | 0.033113 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9827
Printed all single excitations greater than 0.198127
Printed all double excitations greater than 0.027305
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3258
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 16
Start vector guessed from diagonal
... selected element no. 8
Start vector guessed from diagonal
... selected element no. 5
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4398184851 11.9680697816
2 0.9858262845 26.8256977926
3 1.0253614170 27.9015034717
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.825308150326052
@@ 3 2 -108.279300350927471
@@ 3 3 -108.239765218472442
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.9681 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6706 %
Double Excitation Contribution (+/-): 0.3442 % / 0.9851 %
||T1||/||T2|| : 8.6153
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 16 | | 0.983724 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.053485 |
| 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.039263 |
| 3 5 5 1 | 2 5 1 2 | 18 11 | (-) 938 | -0.026969 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | -0.039271 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9871
Printed all single excitations greater than 0.198666
Printed all double excitations greater than 0.023060
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.8257 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5644 %
Double Excitation Contribution (+/-): 0.4488 % / 0.9868 %
||T1||/||T2|| : 8.2860
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 8 | | 0.225708 |
| 3 1 | 1 3 | 5 | | 0.939713 |
+-----------------------------------------------------------------------------+
| 7 5 5 5 | 3 2 1 2 | 15 27 | (+) 483 | -0.034648 |
| 2 1 3 2 | 2 2 1 1 | 7 8 | (+) 628 | -0.028949 |
| 3 5 5 1 | 1 1 1 3 | 17 13 | (-) 977 | -0.024166 |
| 3 5 5 1 | 2 1 2 3 | 20 13 | (-) 980 | -0.029459 |
| 5 1 3 5 | 1 3 1 2 | 11 32 | (-) 1351 | -0.040121 |
| 5 1 3 5 | 4 3 1 2 | 14 32 | (-) 1354 | -0.040311 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9699
Printed all single excitations greater than 0.198559
Printed all double excitations greater than 0.023963
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.9015 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4525 %
Double Excitation Contribution (+/-): 0.1275 % / 0.4200 %
||T1||/||T2|| : 13.4774
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 8 | | 0.943073 |
| 3 1 | 1 3 | 5 | | -0.263025 |
+-----------------------------------------------------------------------------+
| 7 1 5 1 | 2 3 2 3 | 17 13 | (-) 233 | 0.015606 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9792
Printed all single excitations greater than 0.199452
Printed all double excitations greater than 0.014799
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1386
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 6
Start vector guessed from diagonal
... selected element no. 4
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.0746738655 29.2433634532
2 1.0779561906 29.3326800632
3 1.6198852194 44.0793190813
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.190452770006331
@@ 4 2 -108.187170444883591
@@ 4 3 -107.645241416053068
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 29.2434 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3858 %
Double Excitation Contribution : 3.6142 %
||T1||/||T2|| : 5.1642
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 | | 0.694012 |
| 3 2 | 1 1 | 4 | | 0.694032 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 6 3 2 | 3 12 | 1127 | 0.042141 |
| 8 5 1 1 | 1 3 1 3 | 1 15 | 1158 | 0.048139 |
| 7 5 2 1 | 1 3 1 3 | 4 15 | 1161 | 0.057626 |
| 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | 0.042141 |
| 7 7 2 3 | 1 3 1 1 | 4 24 | 1260 | 0.057626 |
| 6 7 3 3 | 1 3 1 1 | 7 24 | 1263 | 0.048139 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9890
Printed all single excitations greater than 0.196353
Printed all double excitations greater than 0.038022
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 29.3327 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7481 %
Double Excitation Contribution : 3.2519 %
||T1||/||T2|| : 5.4545
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 | | 0.695369 |
| 3 2 | 1 1 | 4 | | -0.695364 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 6 3 2 | 3 12 | 1127 | -0.036653 |
| 8 5 1 1 | 1 3 1 3 | 1 15 | 1158 | -0.048292 |
| 7 5 2 1 | 1 3 1 3 | 4 15 | 1161 | -0.051594 |
| 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | -0.036652 |
| 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | 0.036653 |
| 7 6 2 2 | 3 3 1 1 | 6 21 | 1229 | 0.036653 |
| 7 7 2 3 | 1 3 1 1 | 4 24 | 1260 | 0.051597 |
| 6 7 3 3 | 1 3 1 1 | 7 24 | 1263 | 0.048294 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9912
Printed all single excitations greater than 0.196721
Printed all double excitations greater than 0.036066
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 44.0793 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.0468 %
Double Excitation Contribution : 93.9532 %
||T1||/||T2|| : 0.2537
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 | | 0.052720 |
| 2 3 | 2 1 | 7 | | 0.165622 |
| 3 2 | 1 1 | 4 | | 0.052719 |
| 3 2 | 2 1 | 5 | | 0.165620 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 6 3 2 | 3 12 | 1127 | -0.520448 |
| 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | -0.445270 |
| 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | -0.520858 |
| 7 6 2 2 | 3 3 1 1 | 6 21 | 1229 | -0.444870 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9994
Printed all single excitations greater than 0.049180
Printed all double excitations greater than 0.193859
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2763
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 6
Start vector guessed from diagonal
... selected element no. 4
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.0530072344 28.6537844302
2 1.0781394834 29.3376677160
3 1.6228690001 44.1605118851
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.212119401090035
@@ 4 2 -108.186987152009053
@@ 4 3 -107.642257635321911
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 28.6538 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1473 %
Double Excitation Contribution (+/-): 0.1447 % / 0.7080 %
||T1||/||T2|| : 10.7830
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 | | 0.703944 |
| 3 2 | 1 1 | 4 | | 0.703944 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 3 1 3 | 1 15 | (-) 1158 | -0.020910 |
| 7 5 2 1 | 1 3 1 3 | 4 15 | (-) 1161 | -0.025642 |
| 7 7 2 3 | 1 3 1 1 | 4 24 | (-) 1260 | -0.025644 |
| 6 7 3 3 | 1 3 1 1 | 7 24 | (-) 1263 | -0.020911 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9966
Printed all single excitations greater than 0.199145
Printed all double excitations greater than 0.018469
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 29.3377 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9990 %
Double Excitation Contribution (+/-): 0.1524 % / 0.8486 %
||T1||/||T2|| : 9.9447
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 | | -0.703410 |
| 3 2 | 1 1 | 4 | | 0.703413 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | -0.021329 |
| 8 5 1 1 | 1 3 1 3 | 1 15 | (-) 1158 | -0.021282 |
| 7 5 2 1 | 1 3 1 3 | 4 15 | (-) 1161 | -0.029243 |
| 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | 0.021329 |
| 7 7 2 3 | 1 3 1 1 | 4 24 | (-) 1260 | 0.029243 |
| 6 7 3 3 | 1 3 1 1 | 7 24 | (-) 1263 | 0.021283 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9965
Printed all single excitations greater than 0.198996
Printed all double excitations greater than 0.020010
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 44.1605 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 18.5938 %
Double Excitation Contribution (+/-): 0.0302 % / 81.3760 %
||T1||/||T2|| : 0.4779
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 | | 0.091449 |
| 2 3 | 2 1 | 7 | | 0.290871 |
| 3 2 | 1 1 | 4 | | -0.091448 |
| 3 2 | 2 1 | 5 | | -0.290872 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | -0.520257 |
| 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | -0.368521 |
| 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | 0.520257 |
| 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | 0.368523 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9994
Printed all single excitations greater than 0.086241
Printed all double excitations greater than 0.180451
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1907
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 22
Start vector guessed from diagonal
... selected element no. 19
Start vector guessed from diagonal
... selected element no. 13
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4384373542 11.9304872983
2 0.6501014256 17.6901596683
3 0.8297699178 22.5791880378
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -108.826689281216048
@@ 5 2 -108.615025209825561
@@ 5 3 -108.435356717704636
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.9305 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1653 %
Double Excitation Contribution : 1.8347 %
||T1||/||T2|| : 7.3147
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 19 | | 0.696017 |
| 7 3 | 1 1 | 22 | | -0.696017 |
+-----------------------------------------------------------------------------+
| 1 2 5 2 | 2 2 2 1 | 31 17 | 575 | -0.030900 |
| 1 3 5 3 | 3 1 1 1 | 27 18 | 605 | 0.032420 |
| 6 5 2 5 | 2 2 1 1 | 20 21 | 700 | -0.032420 |
| 7 5 3 5 | 3 1 1 1 | 24 20 | 670 | 0.030900 |
| 5 2 2 1 | 1 2 1 2 | 10 4 | 1124 | 0.030132 |
| 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | 0.035357 |
| 8 3 2 1 | 1 2 1 2 | 10 4 | 1484 | -0.030132 |
| 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | -0.035357 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9885
Printed all single excitations greater than 0.198157
Printed all double excitations greater than 0.027090
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.6902 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8942 %
Double Excitation Contribution : 2.1058 %
||T1||/||T2|| : 6.8182
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 19 | | 0.674038 |
| 7 3 | 1 1 | 22 | | 0.674038 |
+-----------------------------------------------------------------------------+
| 1 2 5 2 | 2 2 2 1 | 31 17 | 575 | -0.030996 |
| 1 3 5 3 | 3 1 1 1 | 27 18 | 605 | 0.032361 |
| 6 5 2 5 | 2 2 1 1 | 20 21 | 700 | 0.032361 |
| 7 5 3 5 | 3 1 1 1 | 24 20 | 670 | -0.030996 |
| 5 2 2 1 | 1 2 1 2 | 10 4 | 1124 | 0.033631 |
| 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | 0.035164 |
| 8 3 2 1 | 1 2 1 2 | 10 4 | 1484 | 0.033631 |
| 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | 0.035164 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9578
Printed all single excitations greater than 0.197883
Printed all double excitations greater than 0.029023
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.5792 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4288 %
Double Excitation Contribution : 4.5712 %
||T1||/||T2|| : 4.5691
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 | | 0.970833 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 4 2 2 3 | 10 12 | 384 | -0.058561 |
| 6 1 2 1 | 3 3 1 3 | 21 13 | 429 | 0.056452 |
| 5 3 1 3 | 6 1 1 1 | 6 18 | 584 | 0.093173 |
| 1 5 5 5 | 2 1 2 1 | 31 20 | 677 | 0.093173 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9831
Printed all single excitations greater than 0.195375
Printed all double excitations greater than 0.042761
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3780
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 22
Start vector guessed from diagonal
... selected element no. 19
Start vector guessed from diagonal
... selected element no. 13
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3333092886 9.0698071123
2 0.3780559897 10.2874267875
3 0.7834554510 21.3189072874
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -108.931817346877168
@@ 5 2 -108.887070645798048
@@ 5 3 -108.481671184498751
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.0698 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6046 %
Double Excitation Contribution (+/-): 0.1273 % / 0.2681 %
||T1||/||T2|| : 15.8717
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 19 | | 0.695423 |
| 7 3 | 1 1 | 22 | | 0.695423 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 5 3 2 3 | 11 13 | (-) 419 | 0.005161 |
| 5 1 1 1 | 6 3 2 3 | 12 13 | (-) 420 | -0.005300 |
| 5 1 1 1 | 1 3 3 3 | 13 13 | (-) 421 | 0.005161 |
| 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 422 | -0.005300 |
| 1 1 5 1 | 3 1 2 2 | 32 6 | (-) 202 | -0.002898 |
| 1 1 5 1 | 5 1 2 2 | 34 6 | (-) 204 | -0.002898 |
| 1 1 5 1 | 2 3 1 2 | 26 8 | (-) 264 | -0.003476 |
| 1 1 5 1 | 4 3 1 2 | 28 8 | (-) 266 | -0.003476 |
| 6 2 2 2 | 2 2 1 1 | 20 17 | (+) 564 | -0.003868 |
| 7 2 3 2 | 1 2 1 1 | 22 17 | (+) 566 | 0.003155 |
| 1 2 5 2 | 1 2 1 1 | 25 17 | (-) 569 | -0.004330 |
| 1 2 5 2 | 1 2 2 1 | 30 17 | (-) 574 | 0.011609 |
| 1 2 5 2 | 2 2 2 1 | 31 17 | (-) 575 | -0.004548 |
| 1 2 5 2 | 3 2 2 1 | 32 17 | (-) 576 | 0.009938 |
| 1 2 5 2 | 4 2 2 1 | 33 17 | (-) 577 | -0.004751 |
| 5 3 1 3 | 5 1 3 1 | 17 18 | (-) 595 | -0.002730 |
| 5 3 1 3 | 3 2 1 1 | 3 19 | (-) 615 | -0.005271 |
| 5 3 1 3 | 4 2 1 1 | 4 19 | (-) 616 | 0.002843 |
| 5 3 1 3 | 5 2 1 1 | 5 19 | (-) 617 | -0.003021 |
| 7 3 3 3 | 1 1 1 1 | 22 18 | (+) 600 | -0.003108 |
| 7 3 3 3 | 1 1 1 1 | 22 18 | (-) 600 | 0.003092 |
| 7 3 3 3 | 2 1 1 1 | 23 18 | (+) 601 | 0.004740 |
| 7 3 3 3 | 2 1 1 1 | 23 18 | (-) 601 | -0.006657 |
| 1 3 5 3 | 4 1 1 1 | 28 18 | (-) 606 | -0.003317 |
| 1 3 5 3 | 1 1 2 1 | 30 18 | (-) 608 | -0.003178 |
| 5 5 1 5 | 5 1 2 1 | 11 20 | (+) 657 | -0.003868 |
| 5 5 1 5 | 1 1 3 1 | 13 20 | (+) 659 | -0.003155 |
| 5 5 1 5 | 4 1 3 1 | 16 20 | (-) 662 | -0.004330 |
| 5 5 1 5 | 2 2 2 1 | 8 21 | (-) 688 | -0.002730 |
| 5 5 1 5 | 1 2 3 1 | 13 21 | (+) 693 | -0.003108 |
| 5 5 1 5 | 1 2 3 1 | 13 21 | (-) 693 | 0.003092 |
| 5 5 1 5 | 2 2 3 1 | 14 21 | (+) 694 | 0.004740 |
| 5 5 1 5 | 2 2 3 1 | 14 21 | (-) 694 | -0.006657 |
| 5 5 1 5 | 6 2 3 1 | 18 21 | (+) 698 | 0.010710 |
| 6 5 2 5 | 3 1 1 1 | 21 20 | (+) 667 | 0.003423 |
| 6 5 2 5 | 3 1 1 1 | 21 20 | (-) 667 | 0.009938 |
| 6 5 2 5 | 1 2 1 1 | 19 21 | (+) 699 | -0.003356 |
| 6 5 2 5 | 1 2 1 1 | 19 21 | (-) 699 | -0.003178 |
| 6 5 2 5 | 3 2 1 1 | 21 21 | (-) 701 | -0.003317 |
| 7 5 3 5 | 1 1 1 1 | 22 20 | (+) 668 | -0.010141 |
| 7 5 3 5 | 1 1 1 1 | 22 20 | (-) 668 | -0.004751 |
| 7 5 3 5 | 2 1 1 1 | 23 20 | (-) 669 | 0.011609 |
| 7 5 3 5 | 3 1 1 1 | 24 20 | (-) 670 | -0.004548 |
| 1 5 5 5 | 4 2 1 1 | 28 21 | (-) 708 | -0.005271 |
| 1 5 5 5 | 5 2 1 1 | 29 21 | (-) 709 | 0.002843 |
| 1 5 5 5 | 1 2 2 1 | 30 21 | (-) 710 | -0.003021 |
| 1 5 5 5 | 4 3 1 2 | 28 28 | (-) 946 | -0.004808 |
| 1 5 5 5 | 5 3 1 2 | 29 28 | (-) 947 | 0.004018 |
| 1 5 5 5 | 1 3 2 2 | 30 28 | (-) 948 | -0.004808 |
| 1 5 5 5 | 2 3 2 2 | 31 28 | (-) 949 | 0.004018 |
| 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 1115 | -0.002866 |
| 6 2 1 1 | 3 2 1 2 | 3 4 | (-) 1117 | 0.009064 |
| 6 2 1 1 | 1 2 2 2 | 4 4 | (-) 1118 | 0.003041 |
| 6 2 1 1 | 3 2 2 2 | 6 4 | (-) 1120 | -0.009064 |
| 5 2 2 1 | 1 2 1 2 | 10 4 | (-) 1124 | -0.004463 |
| 5 2 2 1 | 3 2 1 3 | 12 6 | (+) 1166 | -0.003362 |
| 5 2 2 1 | 5 2 1 3 | 14 6 | (-) 1168 | -0.002890 |
| 2 2 5 1 | 1 1 1 2 | 17 3 | (-) 1111 | 0.003650 |
| 2 2 5 1 | 2 1 1 2 | 18 3 | (-) 1112 | 0.003918 |
| 2 2 5 1 | 2 1 2 2 | 20 3 | (-) 1114 | -0.004634 |
| 2 2 5 1 | 1 2 1 3 | 17 6 | (-) 1171 | 0.005218 |
| 2 2 5 1 | 2 2 2 3 | 20 6 | (-) 1174 | -0.005218 |
| 6 1 1 2 | 3 3 2 1 | 6 9 | (+) 1220 | -0.002645 |
| 6 1 1 2 | 1 4 2 1 | 4 10 | (+) 1238 | -0.002551 |
| 6 1 1 2 | 2 4 2 1 | 5 10 | (+) 1239 | -0.003144 |
| 6 1 1 2 | 3 4 2 1 | 6 10 | (+) 1240 | 0.006261 |
| 6 1 1 2 | 2 5 1 1 | 2 11 | (+) 1256 | -0.002667 |
| 5 1 2 2 | 5 5 1 1 | 14 11 | (-) 1268 | -0.003328 |
| 8 1 3 2 | 1 4 1 1 | 16 10 | (+) 1250 | 0.003548 |
| 8 1 3 2 | 1 4 1 1 | 16 10 | (-) 1250 | -0.004526 |
| 2 1 5 2 | 2 3 1 1 | 18 9 | (+) 1232 | 0.003943 |
| 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | -0.007219 |
| 2 1 5 2 | 1 3 2 1 | 19 9 | (+) 1233 | -0.002876 |
| 2 1 5 2 | 1 4 1 1 | 17 10 | (+) 1251 | 0.002882 |
| 6 4 1 3 | 2 1 1 1 | 2 12 | (-) 1276 | -0.002880 |
| 5 4 2 3 | 3 1 1 1 | 12 12 | (-) 1286 | -0.008706 |
| 6 6 1 5 | 3 3 2 1 | 6 15 | (-) 1340 | 0.008706 |
| 5 6 2 5 | 3 2 1 2 | 12 17 | (+) 1386 | 0.002995 |
| 5 6 2 5 | 1 3 1 2 | 10 18 | (+) 1404 | -0.002828 |
| 8 6 3 5 | 1 2 1 1 | 16 14 | (-) 1330 | 0.002880 |
| 2 6 5 5 | 1 2 2 1 | 19 14 | (+) 1333 | 0.007974 |
| 2 6 5 5 | 2 3 1 2 | 18 18 | (-) 1412 | 0.003809 |
| 7 3 1 1 | 1 2 1 2 | 1 4 | (-) 1475 | -0.009064 |
| 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 1476 | -0.002866 |
| 7 3 1 1 | 1 2 2 2 | 4 4 | (-) 1478 | -0.009064 |
| 7 3 1 1 | 2 2 2 2 | 5 4 | (-) 1479 | 0.003041 |
| 8 3 2 1 | 1 2 1 2 | 10 4 | (-) 1484 | -0.004463 |
| 5 3 3 1 | 2 2 1 3 | 12 6 | (+) 1526 | -0.003362 |
| 5 3 3 1 | 4 2 1 3 | 14 6 | (-) 1528 | -0.002890 |
| 5 3 3 1 | 5 2 1 3 | 15 6 | (-) 1529 | -0.005218 |
| 3 3 5 1 | 1 1 1 2 | 17 3 | (-) 1471 | 0.003650 |
| 3 3 5 1 | 2 1 1 2 | 18 3 | (-) 1472 | 0.003918 |
| 3 3 5 1 | 2 1 2 2 | 20 3 | (-) 1474 | -0.004634 |
| 3 3 5 1 | 2 2 1 3 | 18 6 | (-) 1532 | -0.005218 |
| 7 1 1 3 | 2 2 3 1 | 8 9 | (-) 1582 | 0.002880 |
| 7 1 1 3 | 1 3 2 1 | 4 10 | (+) 1598 | -0.002645 |
| 7 1 1 3 | 2 4 1 1 | 2 11 | (+) 1616 | -0.002551 |
| 7 1 1 3 | 3 4 1 1 | 3 11 | (+) 1617 | -0.003144 |
| 7 1 1 3 | 1 4 2 1 | 4 11 | (+) 1618 | 0.006261 |
| 5 1 3 3 | 6 3 1 1 | 16 10 | (+) 1610 | 0.003943 |
| 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | -0.007219 |
| 5 1 3 3 | 4 4 1 1 | 14 11 | (+) 1628 | 0.003548 |
| 5 1 3 3 | 4 4 1 1 | 14 11 | (-) 1628 | -0.004526 |
| 5 1 3 3 | 5 4 1 1 | 15 11 | (+) 1629 | 0.002882 |
| 5 1 3 3 | 2 5 1 1 | 12 12 | (-) 1646 | -0.003328 |
| 3 1 5 3 | 2 2 1 1 | 18 9 | (-) 1592 | 0.008706 |
| 3 1 5 3 | 1 3 1 1 | 17 10 | (+) 1611 | -0.002876 |
| 3 1 5 3 | 2 4 2 1 | 20 11 | (+) 1634 | -0.002667 |
| 3 1 5 3 | 2 5 2 1 | 20 12 | (-) 1654 | 0.002880 |
| 7 7 1 5 | 1 1 1 1 | 1 13 | (+) 1655 | -0.007974 |
| 8 7 2 5 | 1 1 1 1 | 10 13 | (-) 1664 | 0.008706 |
| 5 7 3 5 | 3 2 1 2 | 13 17 | (+) 1747 | 0.002995 |
| 5 7 3 5 | 1 3 1 2 | 11 18 | (+) 1765 | -0.002828 |
| 3 7 5 5 | 2 3 1 2 | 18 18 | (-) 1772 | 0.003809 |
| 6 4 3 1 | 1 1 1 3 | 7 3 | (+) 1803 | -0.003155 |
| 8 2 1 3 | 1 1 1 1 | 1 6 | (+) 1830 | -0.003155 |
| 8 2 1 3 | 1 1 3 1 | 3 6 | (+) 1832 | -0.003423 |
| 8 2 1 3 | 1 2 1 1 | 1 7 | (+) 1841 | -0.010710 |
| 8 2 1 3 | 1 2 2 1 | 2 7 | (+) 1842 | 0.003356 |
| 7 2 2 3 | 1 1 1 1 | 4 6 | (+) 1833 | 0.010141 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9851
Printed all single excitations greater than 0.199604
Printed all double excitations greater than 0.002515
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.2874 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5839 %
Double Excitation Contribution (+/-): 0.1035 % / 0.3126 %
||T1||/||T2|| : 15.4711
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 19 | | -0.697878 |
| 7 3 | 1 1 | 22 | | 0.697878 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 5 3 2 3 | 11 13 | (-) 419 | -0.004957 |
| 5 1 1 1 | 6 3 2 3 | 12 13 | (-) 420 | 0.005524 |
| 5 1 1 1 | 1 3 3 3 | 13 13 | (-) 421 | 0.004957 |
| 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 422 | -0.005524 |
| 1 1 5 1 | 2 3 1 2 | 26 8 | (-) 264 | 0.003524 |
| 1 1 5 1 | 4 3 1 2 | 28 8 | (-) 266 | -0.003524 |
| 6 2 2 2 | 2 2 1 1 | 20 17 | (+) 564 | 0.003946 |
| 7 2 3 2 | 1 2 1 1 | 22 17 | (+) 566 | -0.003440 |
| 1 2 5 2 | 1 2 1 1 | 25 17 | (+) 569 | -0.002771 |
| 1 2 5 2 | 1 2 1 1 | 25 17 | (-) 569 | 0.004412 |
| 1 2 5 2 | 1 2 2 1 | 30 17 | (-) 574 | -0.011806 |
| 1 2 5 2 | 2 2 2 1 | 31 17 | (-) 575 | 0.004599 |
| 1 2 5 2 | 3 2 2 1 | 32 17 | (-) 576 | 0.003397 |
| 1 2 5 2 | 4 2 2 1 | 33 17 | (-) 577 | -0.011955 |
| 5 3 1 3 | 6 1 1 1 | 6 18 | (-) 584 | -0.003028 |
| 5 3 1 3 | 5 1 3 1 | 17 18 | (-) 595 | 0.002871 |
| 5 3 1 3 | 3 2 1 1 | 3 19 | (-) 615 | 0.004978 |
| 5 3 1 3 | 4 2 1 1 | 4 19 | (-) 616 | -0.003147 |
| 5 3 1 3 | 5 2 1 1 | 5 19 | (-) 617 | 0.003052 |
| 7 3 3 3 | 1 1 1 1 | 22 18 | (+) 600 | 0.003181 |
| 7 3 3 3 | 1 1 1 1 | 22 18 | (-) 600 | -0.003209 |
| 7 3 3 3 | 2 1 1 1 | 23 18 | (+) 601 | -0.004988 |
| 7 3 3 3 | 2 1 1 1 | 23 18 | (-) 601 | 0.006620 |
| 1 3 5 3 | 4 1 1 1 | 28 18 | (-) 606 | 0.003400 |
| 1 3 5 3 | 5 1 1 1 | 29 18 | (-) 607 | 0.012583 |
| 1 3 5 3 | 1 1 2 1 | 30 18 | (-) 608 | -0.003817 |
| 1 3 5 3 | 3 2 1 1 | 27 19 | (-) 639 | -0.002617 |
| 5 5 1 5 | 5 1 2 1 | 11 20 | (+) 657 | -0.003946 |
| 5 5 1 5 | 1 1 3 1 | 13 20 | (+) 659 | -0.003440 |
| 5 5 1 5 | 4 1 3 1 | 16 20 | (+) 662 | 0.002771 |
| 5 5 1 5 | 4 1 3 1 | 16 20 | (-) 662 | -0.004412 |
| 5 5 1 5 | 2 2 2 1 | 8 21 | (-) 688 | -0.002871 |
| 5 5 1 5 | 1 2 3 1 | 13 21 | (+) 693 | -0.003181 |
| 5 5 1 5 | 1 2 3 1 | 13 21 | (-) 693 | 0.003209 |
| 5 5 1 5 | 2 2 3 1 | 14 21 | (+) 694 | 0.004988 |
| 5 5 1 5 | 2 2 3 1 | 14 21 | (-) 694 | -0.006620 |
| 5 5 1 5 | 6 2 3 1 | 18 21 | (-) 698 | -0.012583 |
| 5 5 1 5 | 4 3 3 1 | 16 22 | (-) 730 | 0.002617 |
| 6 5 2 5 | 3 1 1 1 | 21 20 | (+) 667 | -0.009460 |
| 6 5 2 5 | 3 1 1 1 | 21 20 | (-) 667 | -0.003397 |
| 6 5 2 5 | 1 2 1 1 | 19 21 | (+) 699 | 0.003449 |
| 6 5 2 5 | 1 2 1 1 | 19 21 | (-) 699 | 0.003817 |
| 6 5 2 5 | 3 2 1 1 | 21 21 | (-) 701 | -0.003400 |
| 7 5 3 5 | 1 1 1 1 | 22 20 | (+) 668 | 0.005840 |
| 7 5 3 5 | 1 1 1 1 | 22 20 | (-) 668 | 0.011955 |
| 7 5 3 5 | 2 1 1 1 | 23 20 | (-) 669 | 0.011806 |
| 7 5 3 5 | 3 1 1 1 | 24 20 | (-) 670 | -0.004599 |
| 1 5 5 5 | 2 1 2 1 | 31 20 | (-) 677 | 0.003028 |
| 1 5 5 5 | 4 2 1 1 | 28 21 | (-) 708 | -0.004978 |
| 1 5 5 5 | 5 2 1 1 | 29 21 | (-) 709 | 0.003147 |
| 1 5 5 5 | 1 2 2 1 | 30 21 | (-) 710 | -0.003052 |
| 1 5 5 5 | 4 3 1 2 | 28 28 | (-) 946 | 0.004635 |
| 1 5 5 5 | 5 3 1 2 | 29 28 | (-) 947 | -0.003993 |
| 1 5 5 5 | 1 3 2 2 | 30 28 | (-) 948 | -0.004635 |
| 1 5 5 5 | 2 3 2 2 | 31 28 | (-) 949 | 0.003993 |
| 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 1115 | 0.002985 |
| 6 2 1 1 | 3 2 1 2 | 3 4 | (-) 1117 | -0.009114 |
| 6 2 1 1 | 1 2 2 2 | 4 4 | (-) 1118 | -0.003142 |
| 6 2 1 1 | 3 2 2 2 | 6 4 | (-) 1120 | 0.004056 |
| 5 2 2 1 | 1 2 1 2 | 10 4 | (-) 1124 | 0.004672 |
| 5 2 2 1 | 3 2 1 3 | 12 6 | (+) 1166 | 0.003501 |
| 5 2 2 1 | 5 2 1 3 | 14 6 | (-) 1168 | 0.002914 |
| 2 2 5 1 | 1 1 1 2 | 17 3 | (-) 1111 | -0.003705 |
| 2 2 5 1 | 2 1 1 2 | 18 3 | (-) 1112 | -0.003987 |
| 2 2 5 1 | 2 1 2 2 | 20 3 | (-) 1114 | 0.004700 |
| 2 2 5 1 | 1 2 1 3 | 17 6 | (-) 1171 | -0.005047 |
| 6 1 1 2 | 3 3 2 1 | 6 9 | (+) 1220 | 0.002632 |
| 6 1 1 2 | 2 4 2 1 | 5 10 | (+) 1239 | 0.003139 |
| 6 1 1 2 | 3 4 2 1 | 6 10 | (+) 1240 | -0.006369 |
| 6 1 1 2 | 2 5 1 1 | 2 11 | (+) 1256 | 0.002680 |
| 5 1 2 2 | 5 3 1 1 | 14 9 | (-) 1228 | 0.004555 |
| 5 1 2 2 | 3 4 1 1 | 12 10 | (-) 1246 | 0.003901 |
| 5 1 2 2 | 1 5 1 1 | 10 11 | (-) 1264 | 0.002622 |
| 5 1 2 2 | 5 5 1 1 | 14 11 | (-) 1268 | 0.003533 |
| 8 1 3 2 | 1 4 1 1 | 16 10 | (+) 1250 | -0.003379 |
| 8 1 3 2 | 1 4 1 1 | 16 10 | (-) 1250 | 0.004943 |
| 2 1 5 2 | 2 3 1 1 | 18 9 | (+) 1232 | -0.003912 |
| 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | 0.008128 |
| 2 1 5 2 | 1 3 2 1 | 19 9 | (+) 1233 | 0.003222 |
| 2 1 5 2 | 1 4 1 1 | 17 10 | (+) 1251 | -0.002748 |
| 6 4 1 3 | 2 1 1 1 | 2 12 | (-) 1276 | 0.002714 |
| 6 4 1 3 | 2 1 3 1 | 8 12 | (-) 1282 | 0.003793 |
| 5 4 2 3 | 3 1 1 1 | 12 12 | (-) 1286 | 0.008415 |
| 5 6 2 5 | 3 2 1 2 | 12 17 | (+) 1386 | -0.003063 |
| 5 6 2 5 | 1 3 1 2 | 10 18 | (+) 1404 | 0.002843 |
| 8 6 3 5 | 1 2 1 1 | 16 14 | (-) 1330 | 0.002929 |
| 2 6 5 5 | 1 2 2 1 | 19 14 | (-) 1333 | -0.003913 |
| 2 6 5 5 | 2 2 2 1 | 20 14 | (-) 1334 | -0.002687 |
| 2 6 5 5 | 2 3 1 2 | 18 18 | (-) 1412 | -0.003759 |
| 7 3 1 1 | 1 2 1 2 | 1 4 | (-) 1475 | -0.004056 |
| 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 1476 | -0.002985 |
| 7 3 1 1 | 1 2 2 2 | 4 4 | (-) 1478 | -0.009114 |
| 7 3 1 1 | 2 2 2 2 | 5 4 | (-) 1479 | 0.003142 |
| 8 3 2 1 | 1 2 1 2 | 10 4 | (-) 1484 | -0.004672 |
| 5 3 3 1 | 2 2 1 3 | 12 6 | (+) 1526 | -0.003501 |
| 5 3 3 1 | 4 2 1 3 | 14 6 | (-) 1528 | -0.002914 |
| 3 3 5 1 | 1 1 1 2 | 17 3 | (-) 1471 | 0.003705 |
| 3 3 5 1 | 2 1 1 2 | 18 3 | (-) 1472 | 0.003987 |
| 3 3 5 1 | 2 1 2 2 | 20 3 | (-) 1474 | -0.004700 |
| 3 3 5 1 | 2 2 1 3 | 18 6 | (-) 1532 | -0.005047 |
| 7 1 1 3 | 2 2 3 1 | 8 9 | (-) 1582 | -0.002929 |
| 7 1 1 3 | 1 3 2 1 | 4 10 | (+) 1598 | -0.002632 |
| 7 1 1 3 | 1 3 3 1 | 7 10 | (-) 1601 | -0.004555 |
| 7 1 1 3 | 3 4 1 1 | 3 11 | (+) 1617 | -0.003139 |
| 7 1 1 3 | 1 4 2 1 | 4 11 | (+) 1618 | 0.006369 |
| 7 1 1 3 | 2 4 2 1 | 5 11 | (-) 1619 | -0.003901 |
| 7 1 1 3 | 3 5 1 1 | 3 12 | (-) 1637 | -0.002622 |
| 5 1 3 3 | 2 2 1 1 | 12 9 | (-) 1586 | -0.003913 |
| 5 1 3 3 | 3 2 1 1 | 13 9 | (-) 1587 | 0.002687 |
| 5 1 3 3 | 6 3 1 1 | 16 10 | (+) 1610 | 0.003912 |
| 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | -0.008128 |
| 5 1 3 3 | 4 4 1 1 | 14 11 | (+) 1628 | 0.003379 |
| 5 1 3 3 | 4 4 1 1 | 14 11 | (-) 1628 | -0.004943 |
| 5 1 3 3 | 5 4 1 1 | 15 11 | (+) 1629 | 0.002748 |
| 5 1 3 3 | 2 5 1 1 | 12 12 | (-) 1646 | -0.003533 |
| 3 1 5 3 | 1 3 1 1 | 17 10 | (+) 1611 | -0.003222 |
| 3 1 5 3 | 2 4 2 1 | 20 11 | (+) 1634 | -0.002680 |
| 3 1 5 3 | 2 5 2 1 | 20 12 | (-) 1654 | 0.002714 |
| 7 7 1 5 | 1 1 1 1 | 1 13 | (-) 1655 | 0.003793 |
| 8 7 2 5 | 1 1 1 1 | 10 13 | (-) 1664 | 0.008415 |
| 5 7 3 5 | 3 2 1 2 | 13 17 | (+) 1747 | 0.003063 |
| 5 7 3 5 | 1 3 1 2 | 11 18 | (+) 1765 | -0.002843 |
| 3 7 5 5 | 2 3 1 2 | 18 18 | (-) 1772 | 0.003759 |
| 6 4 3 1 | 1 1 1 3 | 7 3 | (+) 1803 | -0.004511 |
| 6 4 3 1 | 1 1 1 3 | 7 3 | (-) 1803 | -0.004808 |
| 6 4 3 1 | 2 1 1 3 | 8 3 | (+) 1804 | -0.002782 |
| 8 3 1 2 | 1 1 3 1 | 3 4 | (+) 1810 | -0.004156 |
| 8 3 1 2 | 1 1 3 1 | 3 4 | (-) 1810 | -0.004652 |
| 8 2 1 3 | 1 1 1 1 | 1 6 | (+) 1830 | 0.004511 |
| 8 2 1 3 | 1 1 1 1 | 1 6 | (-) 1830 | 0.004808 |
| 8 2 1 3 | 1 1 2 1 | 2 6 | (+) 1831 | 0.002782 |
| 8 2 1 3 | 1 1 3 1 | 3 6 | (+) 1832 | -0.009460 |
| 8 2 1 3 | 1 2 2 1 | 2 7 | (+) 1842 | 0.003449 |
| 7 2 2 3 | 1 1 1 1 | 4 6 | (+) 1833 | 0.005840 |
| 6 2 3 3 | 2 1 1 1 | 8 6 | (+) 1837 | 0.004156 |
| 6 2 3 3 | 2 1 1 1 | 8 6 | (-) 1837 | 0.004652 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9887
Printed all single excitations greater than 0.199584
Printed all double excitations greater than 0.002580
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.3189 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6998 %
Double Excitation Contribution (+/-): 0.4210 % / 0.8792 %
||T1||/||T2|| : 8.7126
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 | | 0.975775 |
+-----------------------------------------------------------------------------+
| 5 3 1 3 | 6 1 1 1 | 6 18 | (-) 584 | 0.043316 |
| 1 5 5 5 | 2 1 2 1 | 31 20 | (-) 677 | 0.043316 |
| 2 1 5 2 | 2 3 1 1 | 18 9 | (+) 1232 | -0.030473 |
| 5 1 3 3 | 6 3 1 1 | 16 10 | (+) 1610 | -0.030473 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.198696
Printed all double excitations greater than 0.022805
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1630
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 7
Start vector guessed from diagonal
... selected element no. 10
Start vector guessed from diagonal
... selected element no. 19
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3777306476 10.2785737803
2 0.9162923459 24.9335830724
3 1.1107421603 30.2248316835
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -108.887395987835291
@@ 6 2 -108.348834289575990
@@ 6 3 -108.154384475108571
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.2786 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8357 %
Double Excitation Contribution : 4.1643 %
||T1||/||T2|| : 4.7972
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 7 | | 0.970507 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 6 2 2 1 | 12 8 | 250 | 0.058052 |
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.114360 |
| 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.091483 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.195791
Printed all double excitations greater than 0.040813
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.9336 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1197 %
Double Excitation Contribution : 2.8803 %
||T1||/||T2|| : 5.8068
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 | 10 | | 0.978937 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 1 4 1 1 | 25 10 | 331 | 0.034890 |
| 1 1 5 2 | 2 4 1 1 | 26 10 | 332 | -0.047480 |
| 5 4 1 3 | 6 1 2 1 | 12 12 | 386 | -0.042093 |
| 5 1 2 1 | 1 5 1 3 | 10 15 | 902 | 0.038748 |
| 5 1 2 1 | 6 5 1 3 | 15 15 | 907 | -0.039333 |
| 2 1 5 1 | 1 5 1 3 | 17 15 | 909 | -0.038027 |
| 6 2 1 2 | 2 1 2 1 | 5 16 | 917 | -0.057655 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9856
Printed all single excitations greater than 0.197099
Printed all double excitations greater than 0.033943
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.2248 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8321 %
Double Excitation Contribution : 8.1679 %
||T1||/||T2|| : 3.3531
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 19 | | 0.744247 |
| 6 1 | 1 2 | 4 | | 0.571679 |
+-----------------------------------------------------------------------------+
| 7 1 3 2 | 2 4 1 1 | 23 10 | 329 | 0.076487 |
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.154858 |
| 5 4 1 3 | 3 1 2 1 | 9 12 | 383 | 0.069759 |
| 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.096437 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.057211 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9633
Printed all single excitations greater than 0.191658
Printed all double excitations greater than 0.057159
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3240
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 7
Start vector guessed from diagonal
... selected element no. 10
Start vector guessed from diagonal
... selected element no. 19
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3244378182 8.8284021228
2 0.8840900815 24.0573148838
3 1.0940927596 29.7717784430
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -108.940688817274420
@@ 6 2 -108.381036553960485
@@ 6 3 -108.171033875849872
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.8284 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9711 %
Double Excitation Contribution (+/-): 0.3072 % / 0.7217 %
||T1||/||T2|| : 9.8078
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 7 | | 0.985646 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | 0.032707 |
| 6 4 2 3 | 2 1 1 1 | 20 12 | (-) 394 | 0.044338 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | -0.032617 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9877
Printed all single excitations greater than 0.198968
Printed all double excitations greater than 0.020287
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.0573 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2499 %
Double Excitation Contribution (+/-): 0.1916 % / 0.5585 %
||T1||/||T2|| : 11.5029
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 | 10 | | 0.968224 |
+-----------------------------------------------------------------------------+
| 5 4 1 3 | 6 1 2 1 | 12 12 | (-) 386 | -0.019149 |
| 5 1 2 1 | 1 5 1 3 | 10 15 | (-) 902 | -0.018243 |
| 5 1 2 1 | 6 5 1 3 | 15 15 | (-) 907 | 0.021346 |
| 2 1 5 1 | 1 5 1 3 | 17 15 | (-) 909 | 0.017817 |
| 5 3 3 2 | 4 2 1 1 | 14 5 | (+) 1326 | 0.018377 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9692
Printed all single excitations greater than 0.199248
Printed all double excitations greater than 0.017322
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.7718 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4498 %
Double Excitation Contribution (+/-): 0.2903 % / 1.2599 %
||T1||/||T2|| : 7.9692
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 19 | | -0.285717 |
| 6 1 | 1 2 | 4 | | 0.884609 |
| 6 1 | 2 3 | 8 | | -0.203914 |
+-----------------------------------------------------------------------------+
| 7 1 3 2 | 2 4 1 1 | 23 10 | (-) 329 | -0.031239 |
| 6 4 2 3 | 2 1 1 1 | 20 12 | (-) 394 | 0.046301 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | (-) 1536 | -0.040819 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9542
Printed all single excitations greater than 0.198444
Printed all double excitations greater than 0.024901
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1630
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 7
Start vector guessed from diagonal
... selected element no. 11
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 0.3777306476 10.2785737803
2 0.9162923459 24.9335830724
3 1.1107421603 30.2248316835
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -108.887395987835291
@@ 7 2 -108.348834289575990
@@ 7 3 -108.154384475108586
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.2786 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8357 %
Double Excitation Contribution : 4.1643 %
||T1||/||T2|| : 4.7972
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 7 | | 0.970507 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 1 2 1 | 12 8 | 250 | 0.058052 |
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.114360 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.091483 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.195791
Printed all double excitations greater than 0.040813
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.9336 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1197 %
Double Excitation Contribution : 2.8803 %
||T1||/||T2|| : 5.8068
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 | 11 | | 0.978937 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 5 2 1 | 12 12 | 386 | 0.034890 |
| 5 1 1 3 | 1 5 3 1 | 13 12 | 387 | -0.047480 |
| 1 1 5 3 | 3 3 1 1 | 27 10 | 333 | -0.042093 |
| 7 2 1 2 | 1 2 1 1 | 1 17 | 1113 | 0.038748 |
| 7 2 1 2 | 3 2 2 1 | 6 17 | 1118 | -0.038027 |
| 7 2 1 2 | 2 2 3 1 | 8 17 | 1120 | -0.039333 |
| 5 2 3 2 | 6 2 1 1 | 16 17 | 1128 | -0.057655 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9856
Printed all single excitations greater than 0.197099
Printed all double excitations greater than 0.033943
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.2248 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8321 %
Double Excitation Contribution : 8.1679 %
||T1||/||T2|| : 3.3531
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 19 | | 0.744247 |
| 7 1 | 1 2 | 4 | | 0.571679 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 3 5 2 1 | 9 12 | 383 | 0.076487 |
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.154858 |
| 7 1 3 3 | 2 3 1 1 | 23 10 | 329 | 0.069759 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.096437 |
| 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.057211 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9633
Printed all single excitations greater than 0.191658
Printed all double excitations greater than 0.057159
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3240
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 7
Start vector guessed from diagonal
... selected element no. 11
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 0.3244378182 8.8284021228
2 0.8840900815 24.0573148838
3 1.0940927596 29.7717784430
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -108.940688817274435
@@ 7 2 -108.381036553960485
@@ 7 3 -108.171033875849872
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.8284 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9711 %
Double Excitation Contribution (+/-): 0.3072 % / 0.7217 %
||T1||/||T2|| : 9.8078
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 7 | | 0.985646 |
+-----------------------------------------------------------------------------+
| 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | 0.032707 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | 0.032617 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | (-) 340 | 0.044338 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9877
Printed all single excitations greater than 0.198968
Printed all double excitations greater than 0.020287
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.0573 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2499 %
Double Excitation Contribution (+/-): 0.1916 % / 0.5585 %
||T1||/||T2|| : 11.5029
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 | 11 | | 0.968224 |
+-----------------------------------------------------------------------------+
| 1 1 5 3 | 3 3 1 1 | 27 10 | (-) 333 | -0.019149 |
| 7 2 1 2 | 1 2 1 1 | 1 17 | (-) 1113 | -0.018243 |
| 7 2 1 2 | 3 2 2 1 | 6 17 | (+) 1118 | -0.018377 |
| 7 2 1 2 | 3 2 2 1 | 6 17 | (-) 1118 | 0.017817 |
| 7 2 1 2 | 2 2 3 1 | 8 17 | (-) 1120 | 0.021346 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9692
Printed all single excitations greater than 0.199248
Printed all double excitations greater than 0.017322
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.7718 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4498 %
Double Excitation Contribution (+/-): 0.2903 % / 1.2599 %
||T1||/||T2|| : 7.9692
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 19 | | -0.285717 |
| 7 1 | 1 2 | 4 | | 0.884609 |
| 7 1 | 2 3 | 8 | | -0.203914 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 3 5 2 1 | 9 12 | (-) 383 | -0.031239 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | (-) 340 | 0.046301 |
| 7 1 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.040819 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9542
Printed all single excitations greater than 0.198444
Printed all double excitations greater than 0.024901
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1378
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 7
Start vector guessed from diagonal
... selected element no. 4
Start vector guessed from diagonal
... selected element no. 8
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4186680775 11.3925379134
2 0.4384372526 11.9304845319
3 1.2595544400 34.2742197994
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -108.846458557954421
@@ 8 2 -108.826689382876424
@@ 8 3 -108.005572195485655
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.3925 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5493 %
Double Excitation Contribution : 1.4507 %
||T1||/||T2|| : 8.2420
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 | 7 | | 0.696208 |
| 7 2 | 1 1 | 4 | | -0.696201 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 2 1 2 3 | 8 3 | 76 | 0.006998 |
| 5 4 1 1 | 4 1 2 3 | 10 3 | 78 | -0.006998 |
| 7 4 3 1 | 3 1 1 2 | 24 2 | 58 | 0.004947 |
| 1 4 5 1 | 2 1 1 2 | 26 2 | 60 | -0.004947 |
| 6 3 2 2 | 1 1 1 1 | 19 4 | 121 | -0.009805 |
| 6 3 2 2 | 2 1 1 1 | 20 4 | 122 | 0.011130 |
| 6 3 2 2 | 3 1 1 1 | 21 4 | 123 | 0.009804 |
| 7 3 3 2 | 1 1 1 1 | 22 4 | 124 | -0.011130 |
| 1 3 5 2 | 4 2 1 1 | 28 5 | 164 | 0.009677 |
| 1 3 5 2 | 5 2 1 1 | 29 5 | 165 | 0.005071 |
| 1 3 5 2 | 1 2 2 1 | 30 5 | 166 | -0.015716 |
| 1 3 5 2 | 2 2 2 1 | 31 5 | 167 | 0.016383 |
| 1 3 5 2 | 3 2 2 1 | 32 5 | 168 | 0.013062 |
| 1 3 5 2 | 4 2 2 1 | 33 5 | 169 | -0.020551 |
| 5 2 1 3 | 1 1 1 1 | 1 6 | 171 | 0.009375 |
| 5 2 1 3 | 5 1 1 1 | 5 6 | 175 | -0.012658 |
| 5 2 1 3 | 6 1 1 1 | 6 6 | 176 | 0.007229 |
| 5 2 1 3 | 1 1 2 1 | 7 6 | 177 | 0.011933 |
| 5 2 1 3 | 2 1 2 1 | 8 6 | 178 | -0.008018 |
| 5 2 1 3 | 1 2 1 1 | 1 7 | 205 | -0.007229 |
| 6 2 2 3 | 3 1 1 1 | 21 6 | 191 | -0.009676 |
| 7 2 3 3 | 1 1 1 1 | 22 6 | 192 | -0.005071 |
| 7 2 3 3 | 2 1 1 1 | 23 6 | 193 | -0.013059 |
| 7 2 3 3 | 3 1 1 1 | 24 6 | 194 | 0.020553 |
| 1 2 5 3 | 1 1 1 1 | 25 6 | 195 | 0.015718 |
| 1 2 5 3 | 2 1 1 1 | 26 6 | 196 | -0.016382 |
| 1 2 5 3 | 4 1 1 1 | 28 6 | 198 | -0.009376 |
| 1 2 5 3 | 3 1 2 1 | 32 6 | 202 | -0.011934 |
| 1 2 5 3 | 4 1 2 1 | 33 6 | 203 | 0.008018 |
| 1 2 5 3 | 5 1 2 1 | 34 6 | 204 | 0.012657 |
| 5 8 1 5 | 2 1 1 2 | 2 9 | 274 | 0.009283 |
| 5 8 1 5 | 3 1 1 2 | 3 9 | 275 | -0.008033 |
| 5 8 1 5 | 4 1 1 2 | 4 9 | 276 | -0.009282 |
| 5 8 1 5 | 5 1 1 2 | 5 9 | 277 | 0.008032 |
| 6 3 1 1 | 1 2 1 2 | 1 4 | 367 | 0.019020 |
| 6 3 1 1 | 2 2 1 2 | 2 4 | 368 | 0.005388 |
| 6 3 1 1 | 1 2 2 2 | 4 4 | 370 | 0.019020 |
| 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | 0.009782 |
| 5 3 2 1 | 5 2 1 3 | 14 6 | 420 | 0.006009 |
| 5 3 2 1 | 6 2 1 3 | 15 6 | 421 | 0.010893 |
| 2 3 5 1 | 1 1 1 2 | 17 3 | 363 | -0.007538 |
| 2 3 5 1 | 2 1 1 2 | 18 3 | 364 | -0.008157 |
| 2 3 5 1 | 1 1 2 2 | 19 3 | 365 | 0.005024 |
| 2 3 5 1 | 2 1 2 2 | 20 3 | 366 | 0.009714 |
| 2 3 5 1 | 2 2 1 3 | 18 6 | 424 | 0.010892 |
| 6 1 1 3 | 3 2 3 1 | 9 9 | 475 | -0.009090 |
| 6 1 1 3 | 1 3 3 1 | 7 10 | 493 | -0.007841 |
| 6 1 1 3 | 2 4 2 1 | 5 11 | 511 | -0.005129 |
| 6 1 1 3 | 2 4 3 1 | 8 11 | 514 | -0.005129 |
| 6 1 1 3 | 2 5 1 1 | 2 12 | 528 | 0.005841 |
| 6 1 1 3 | 1 5 3 1 | 7 12 | 533 | -0.005364 |
| 5 1 2 3 | 3 2 1 1 | 12 9 | 478 | -0.009090 |
| 5 1 2 3 | 1 3 1 1 | 10 10 | 496 | -0.007841 |
| 5 1 2 3 | 3 5 1 1 | 12 12 | 538 | 0.017886 |
| 2 1 5 3 | 2 1 2 1 | 20 8 | 466 | -0.005137 |
| 6 7 1 5 | 1 3 1 1 | 1 15 | 587 | 0.005364 |
| 6 7 1 5 | 3 3 2 1 | 6 15 | 592 | -0.017886 |
| 8 7 3 5 | 1 2 1 1 | 16 14 | 582 | -0.005841 |
| 2 7 5 5 | 2 3 1 2 | 18 18 | 664 | -0.007744 |
| 7 2 1 1 | 1 2 1 2 | 1 4 | 727 | -0.005388 |
| 7 2 1 1 | 3 2 1 2 | 3 4 | 729 | 0.019020 |
| 7 2 1 1 | 3 2 2 2 | 6 4 | 732 | -0.019019 |
| 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | -0.009779 |
| 5 2 3 1 | 4 2 1 3 | 14 6 | 780 | -0.006009 |
| 3 2 5 1 | 1 1 1 2 | 17 3 | 723 | 0.007538 |
| 3 2 5 1 | 2 1 1 2 | 18 3 | 724 | 0.008156 |
| 3 2 5 1 | 1 1 2 2 | 19 3 | 725 | -0.005024 |
| 3 2 5 1 | 2 1 2 2 | 20 3 | 726 | -0.009713 |
| 3 2 5 1 | 1 2 1 3 | 17 6 | 783 | 0.010893 |
| 3 2 5 1 | 2 2 2 3 | 20 6 | 786 | -0.010893 |
| 7 1 1 2 | 2 3 3 1 | 8 9 | 834 | 0.005841 |
| 7 1 1 2 | 3 4 3 1 | 9 10 | 855 | -0.009090 |
| 7 1 1 2 | 1 5 3 1 | 7 11 | 873 | -0.007841 |
| 8 1 2 2 | 1 5 1 1 | 10 11 | 876 | 0.007841 |
| 5 1 3 2 | 2 3 1 1 | 12 9 | 838 | -0.005363 |
| 5 1 3 2 | 2 4 1 1 | 12 10 | 858 | 0.009090 |
| 3 1 5 2 | 2 2 2 1 | 20 8 | 826 | 0.005138 |
| 3 1 5 2 | 2 3 1 1 | 18 9 | 844 | 0.017886 |
| 7 4 1 3 | 2 1 2 1 | 5 12 | 891 | -0.005129 |
| 7 4 1 3 | 2 1 3 1 | 8 12 | 894 | 0.005129 |
| 3 4 5 3 | 2 1 2 1 | 20 12 | 906 | 0.005841 |
| 7 6 1 5 | 1 1 2 1 | 4 13 | 910 | -0.005364 |
| 8 6 2 5 | 1 1 1 1 | 10 13 | 916 | 0.017886 |
| 3 6 5 5 | 2 3 1 2 | 18 18 | 1024 | 0.007743 |
| 8 1 1 1 | 1 5 2 2 | 2 10 | 1127 | 0.009677 |
| 8 1 1 1 | 1 1 1 3 | 1 11 | 1137 | 0.006428 |
| 8 1 1 1 | 1 1 2 3 | 2 11 | 1138 | 0.006923 |
| 8 1 1 1 | 1 2 1 3 | 1 12 | 1148 | 0.009375 |
| 8 1 1 1 | 1 3 3 3 | 3 13 | 1161 | 0.006570 |
| 7 1 2 1 | 2 5 1 2 | 5 10 | 1130 | -0.009159 |
| 7 1 2 1 | 1 3 1 3 | 4 13 | 1162 | -0.013469 |
| 6 1 3 1 | 1 5 1 2 | 7 10 | 1132 | 0.005071 |
| 6 1 3 1 | 3 1 1 3 | 9 11 | 1145 | 0.006291 |
| 6 1 3 1 | 3 2 1 3 | 9 12 | 1156 | -0.005798 |
| 6 1 3 1 | 2 3 1 3 | 8 13 | 1166 | -0.016176 |
| 6 1 3 1 | 1 4 1 3 | 7 14 | 1176 | -0.010221 |
| 6 1 3 1 | 2 4 1 3 | 8 14 | 1177 | 0.006320 |
| 6 1 3 1 | 3 4 1 3 | 9 14 | 1178 | -0.006253 |
| 4 1 5 1 | 1 5 1 2 | 10 10 | 1135 | 0.009085 |
| 4 1 5 1 | 1 5 2 2 | 11 10 | 1136 | 0.011093 |
| 4 1 5 1 | 1 3 1 3 | 10 13 | 1168 | -0.016900 |
| 6 2 3 2 | 3 1 1 1 | 9 16 | 1200 | 0.005001 |
| 8 3 1 3 | 1 2 1 1 | 1 19 | 1225 | 0.005071 |
| 7 3 2 3 | 1 2 1 1 | 4 19 | 1228 | -0.006429 |
| 7 3 2 3 | 2 2 1 1 | 5 19 | 1229 | -0.006923 |
| 7 3 2 3 | 3 2 1 1 | 6 19 | 1230 | -0.009087 |
| 6 3 3 3 | 1 1 1 1 | 7 18 | 1220 | 0.009676 |
| 6 3 3 3 | 1 2 1 1 | 7 19 | 1231 | -0.011092 |
| 4 3 5 3 | 1 1 1 1 | 10 18 | 1223 | 0.009162 |
| 8 5 1 5 | 1 1 3 1 | 3 20 | 1238 | -0.006294 |
| 8 5 1 5 | 1 2 3 1 | 3 21 | 1249 | 0.005798 |
| 8 5 1 5 | 1 3 2 1 | 2 22 | 1259 | 0.016900 |
| 8 5 1 5 | 1 4 1 1 | 1 23 | 1269 | 0.010221 |
| 8 5 1 5 | 1 4 2 1 | 2 23 | 1270 | -0.006320 |
| 8 5 1 5 | 1 4 3 1 | 3 23 | 1271 | 0.006253 |
| 8 5 1 5 | 1 6 1 1 | 1 25 | 1291 | -0.005001 |
| 7 5 2 5 | 3 1 1 1 | 6 20 | 1241 | 0.009375 |
| 7 5 2 5 | 1 3 1 1 | 4 22 | 1261 | 0.016176 |
| 6 5 3 5 | 2 2 1 1 | 8 21 | 1254 | -0.006570 |
| 6 5 3 5 | 3 2 1 1 | 9 21 | 1255 | 0.013468 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9910
Printed all single excitations greater than 0.198544
Printed all double excitations greater than 0.004818
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.9305 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1653 %
Double Excitation Contribution : 1.8347 %
||T1||/||T2|| : 7.3146
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 | 7 | | 0.696016 |
| 7 2 | 1 1 | 4 | | 0.696017 |
+-----------------------------------------------------------------------------+
| 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | 0.030130 |
| 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | 0.035362 |
| 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | 0.030130 |
| 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | 0.035362 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9865
Printed all single excitations greater than 0.198157
Printed all double excitations greater than 0.027091
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 34.2742 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7709 %
Double Excitation Contribution : 5.2291 %
||T1||/||T2|| : 4.2572
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 2 1 | 8 | | 0.684042 |
| 7 2 | 2 1 | 5 | | 0.684098 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 1 2 2 1 | 30 5 | 166 | 0.063008 |
| 1 3 5 2 | 3 2 2 1 | 32 5 | 168 | 0.075344 |
| 7 2 3 3 | 2 1 1 1 | 23 6 | 193 | 0.075349 |
| 1 2 5 3 | 1 1 1 1 | 25 6 | 195 | 0.063003 |
| 8 1 1 1 | 1 1 1 3 | 1 11 | 1137 | 0.057737 |
| 4 1 5 1 | 1 5 1 2 | 10 10 | 1135 | 0.048925 |
| 7 3 2 3 | 1 2 1 1 | 4 19 | 1228 | 0.057735 |
| 7 3 2 3 | 3 2 1 1 | 6 19 | 1230 | 0.048922 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.194701
Printed all double excitations greater than 0.045734
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2745
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 7
Start vector guessed from diagonal
... selected element no. 4
Start vector guessed from diagonal
... selected element no. 8
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3780565059 10.2874408342
2 0.4154817925 11.3058346872
3 1.2444145123 33.8622414119
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -108.887070129592644
@@ 8 2 -108.849644842985839
@@ 8 3 -108.020712123112048
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.2874 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5840 %
Double Excitation Contribution (+/-): 0.1035 % / 0.3125 %
||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 | |
+=============================================================================+
| 6 3 | 1 1 | 7 | | 0.697870 |
| 7 2 | 1 1 | 4 | | 0.697886 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 2 1 2 3 | 8 3 | (-) 76 | -0.003524 |
| 5 4 1 1 | 4 1 2 3 | 10 3 | (-) 78 | -0.003524 |
| 6 3 2 2 | 1 1 1 1 | 19 4 | (-) 121 | 0.004957 |
| 6 3 2 2 | 2 1 1 1 | 20 4 | (-) 122 | -0.005525 |
| 6 3 2 2 | 3 1 1 1 | 21 4 | (-) 123 | 0.004957 |
| 7 3 3 2 | 1 1 1 1 | 22 4 | (-) 124 | -0.005525 |
| 1 3 5 2 | 4 2 1 1 | 28 5 | (+) 164 | -0.003441 |
| 1 3 5 2 | 1 2 2 1 | 30 5 | (-) 166 | 0.007015 |
| 1 3 5 2 | 2 2 2 1 | 31 5 | (-) 167 | -0.007520 |
| 1 3 5 2 | 3 2 2 1 | 32 5 | (-) 168 | 0.008189 |
| 1 3 5 2 | 4 2 2 1 | 33 5 | (-) 169 | -0.009033 |
| 5 2 1 3 | 5 1 1 1 | 5 6 | (-) 175 | 0.004443 |
| 5 2 1 3 | 6 1 1 1 | 6 6 | (-) 176 | -0.003344 |
| 5 2 1 3 | 1 1 2 1 | 7 6 | (-) 177 | 0.006153 |
| 5 2 1 3 | 2 1 2 1 | 8 6 | (-) 178 | -0.003874 |
| 5 2 1 3 | 1 2 1 1 | 1 7 | (-) 205 | -0.003344 |
| 6 2 2 3 | 3 1 1 1 | 21 6 | (+) 191 | -0.003442 |
| 7 2 3 3 | 2 1 1 1 | 23 6 | (+) 193 | 0.009459 |
| 7 2 3 3 | 2 1 1 1 | 23 6 | (-) 193 | 0.008191 |
| 7 2 3 3 | 3 1 1 1 | 24 6 | (+) 194 | -0.005840 |
| 7 2 3 3 | 3 1 1 1 | 24 6 | (-) 194 | -0.009033 |
| 1 2 5 3 | 1 1 1 1 | 25 6 | (-) 195 | 0.007013 |
| 1 2 5 3 | 2 1 1 1 | 26 6 | (-) 196 | -0.007520 |
| 1 2 5 3 | 3 1 2 1 | 32 6 | (-) 202 | 0.006154 |
| 1 2 5 3 | 4 1 2 1 | 33 6 | (+) 203 | -0.003450 |
| 1 2 5 3 | 4 1 2 1 | 33 6 | (-) 203 | -0.003874 |
| 1 2 5 3 | 5 1 2 1 | 34 6 | (-) 204 | 0.004443 |
| 5 8 1 5 | 2 1 1 2 | 2 9 | (-) 274 | -0.004635 |
| 5 8 1 5 | 3 1 1 2 | 3 9 | (-) 275 | 0.003994 |
| 5 8 1 5 | 4 1 1 2 | 4 9 | (-) 276 | -0.004634 |
| 5 8 1 5 | 5 1 1 2 | 5 9 | (-) 277 | 0.003994 |
| 6 3 1 1 | 1 2 1 2 | 1 4 | (-) 367 | -0.009114 |
| 6 3 1 1 | 2 2 1 2 | 2 4 | (-) 368 | -0.002984 |
| 6 3 1 1 | 1 2 2 2 | 4 4 | (-) 370 | -0.004055 |
| 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 371 | 0.003142 |
| 5 3 2 1 | 1 2 1 2 | 10 4 | (-) 376 | -0.004671 |
| 5 3 2 1 | 3 2 1 3 | 12 6 | (+) 418 | -0.003500 |
| 5 3 2 1 | 5 2 1 3 | 14 6 | (-) 420 | -0.002914 |
| 5 3 2 1 | 6 2 1 3 | 15 6 | (-) 421 | -0.005047 |
| 2 3 5 1 | 1 1 1 2 | 17 3 | (-) 363 | 0.003705 |
| 2 3 5 1 | 2 1 1 2 | 18 3 | (-) 364 | 0.003988 |
| 2 3 5 1 | 2 1 2 2 | 20 3 | (-) 366 | -0.004699 |
| 6 1 1 3 | 3 2 2 1 | 6 9 | (+) 472 | -0.002632 |
| 6 1 1 3 | 2 3 2 1 | 5 10 | (+) 491 | -0.003139 |
| 6 1 1 3 | 3 3 2 1 | 6 10 | (+) 492 | 0.006370 |
| 6 1 1 3 | 2 4 1 1 | 2 11 | (+) 508 | -0.002680 |
| 6 1 1 3 | 2 4 3 1 | 8 11 | (-) 514 | -0.002622 |
| 6 1 1 3 | 2 5 1 1 | 2 12 | (-) 528 | 0.002929 |
| 6 1 1 3 | 3 5 1 1 | 3 12 | (-) 529 | 0.003915 |
| 6 1 1 3 | 1 5 3 1 | 7 12 | (-) 533 | -0.002687 |
| 5 1 2 3 | 3 2 1 1 | 12 9 | (-) 478 | -0.004555 |
| 5 1 2 3 | 1 3 1 1 | 10 10 | (-) 496 | -0.003901 |
| 5 1 2 3 | 5 4 1 1 | 14 11 | (-) 520 | -0.003533 |
| 5 1 2 3 | 3 5 1 1 | 12 12 | (+) 538 | -0.004157 |
| 8 1 3 3 | 1 3 1 1 | 16 10 | (+) 502 | 0.003378 |
| 8 1 3 3 | 1 3 1 1 | 16 10 | (-) 502 | -0.004942 |
| 2 1 5 3 | 2 2 1 1 | 18 9 | (+) 484 | 0.003912 |
| 2 1 5 3 | 2 2 1 1 | 18 9 | (-) 484 | -0.008129 |
| 2 1 5 3 | 1 2 2 1 | 19 9 | (+) 485 | -0.003222 |
| 2 1 5 3 | 1 3 1 1 | 17 10 | (+) 503 | 0.002748 |
| 6 7 1 5 | 3 3 2 1 | 6 15 | (-) 592 | 0.008415 |
| 5 7 2 5 | 4 2 1 2 | 13 17 | (+) 639 | 0.003063 |
| 5 7 2 5 | 2 3 1 2 | 11 18 | (+) 657 | -0.002843 |
| 8 7 3 5 | 1 2 1 1 | 16 14 | (-) 582 | 0.002714 |
| 2 7 5 5 | 2 2 2 1 | 20 14 | (-) 586 | 0.003793 |
| 2 7 5 5 | 2 3 1 2 | 18 18 | (-) 664 | 0.003760 |
| 7 2 1 1 | 1 2 1 2 | 1 4 | (-) 727 | -0.002984 |
| 7 2 1 1 | 3 2 1 2 | 3 4 | (-) 729 | 0.004056 |
| 7 2 1 1 | 1 2 2 2 | 4 4 | (-) 730 | 0.003142 |
| 7 2 1 1 | 3 2 2 2 | 6 4 | (-) 732 | -0.009114 |
| 8 2 2 1 | 1 2 1 2 | 10 4 | (-) 736 | -0.004668 |
| 5 2 3 1 | 2 2 1 3 | 12 6 | (+) 778 | -0.003501 |
| 5 2 3 1 | 4 2 1 3 | 14 6 | (-) 780 | -0.002914 |
| 3 2 5 1 | 1 1 1 2 | 17 3 | (-) 723 | 0.003705 |
| 3 2 5 1 | 2 1 1 2 | 18 3 | (-) 724 | 0.003988 |
| 3 2 5 1 | 2 1 2 2 | 20 3 | (-) 726 | -0.004700 |
| 3 2 5 1 | 2 2 2 3 | 20 6 | (-) 786 | -0.005047 |
| 7 1 1 2 | 2 3 3 1 | 8 9 | (-) 834 | 0.002714 |
| 7 1 1 2 | 1 4 2 1 | 4 10 | (+) 850 | -0.002632 |
| 7 1 1 2 | 3 4 3 1 | 9 10 | (-) 855 | 0.004555 |
| 7 1 1 2 | 3 5 1 1 | 3 11 | (+) 869 | -0.003139 |
| 7 1 1 2 | 1 5 2 1 | 4 11 | (+) 870 | 0.006369 |
| 7 1 1 2 | 1 5 3 1 | 7 11 | (-) 873 | 0.003901 |
| 5 1 3 2 | 1 3 1 1 | 11 9 | (-) 837 | -0.003793 |
| 5 1 3 2 | 6 4 1 1 | 16 10 | (+) 862 | 0.003912 |
| 5 1 3 2 | 6 4 1 1 | 16 10 | (-) 862 | -0.008128 |
| 5 1 3 2 | 4 5 1 1 | 14 11 | (+) 880 | 0.003378 |
| 5 1 3 2 | 4 5 1 1 | 14 11 | (-) 880 | -0.004943 |
| 5 1 3 2 | 5 5 1 1 | 15 11 | (+) 881 | 0.002747 |
| 3 1 5 2 | 2 3 1 1 | 18 9 | (-) 844 | 0.008415 |
| 3 1 5 2 | 1 4 1 1 | 17 10 | (+) 863 | -0.003222 |
| 3 1 5 2 | 2 5 2 1 | 20 11 | (+) 886 | -0.002680 |
| 7 4 1 3 | 2 1 2 1 | 5 12 | (-) 891 | 0.002622 |
| 5 4 3 3 | 2 1 1 1 | 12 12 | (-) 898 | -0.003533 |
| 3 4 5 3 | 2 1 2 1 | 20 12 | (-) 906 | -0.002929 |
| 7 6 1 5 | 1 1 2 1 | 4 13 | (-) 910 | 0.002687 |
| 7 6 1 5 | 3 1 2 1 | 6 13 | (-) 912 | -0.003914 |
| 8 6 2 5 | 1 1 1 1 | 10 13 | (+) 916 | 0.004156 |
| 8 6 2 5 | 1 3 1 2 | 10 18 | (+) 1016 | -0.002843 |
| 5 6 3 5 | 2 2 1 2 | 12 17 | (+) 998 | 0.003063 |
| 3 6 5 5 | 2 3 1 2 | 18 18 | (-) 1024 | 0.003759 |
| 8 1 1 1 | 1 5 2 2 | 2 10 | (+) 1127 | 0.004511 |
| 8 1 1 1 | 1 5 2 2 | 2 10 | (-) 1127 | 0.004809 |
| 8 1 1 1 | 1 1 1 3 | 1 11 | (-) 1137 | 0.002969 |
| 8 1 1 1 | 1 1 2 3 | 2 11 | (-) 1138 | 0.003403 |
| 8 1 1 1 | 1 2 1 3 | 1 12 | (-) 1148 | 0.004652 |
| 8 1 1 1 | 1 3 3 3 | 3 13 | (+) 1161 | -0.003180 |
| 8 1 1 1 | 1 3 3 3 | 3 13 | (-) 1161 | 0.003208 |
| 7 1 2 1 | 2 5 1 2 | 5 10 | (+) 1130 | 0.002771 |
| 7 1 2 1 | 2 5 1 2 | 5 10 | (-) 1130 | -0.004412 |
| 7 1 2 1 | 1 3 1 3 | 4 13 | (+) 1162 | 0.004987 |
| 7 1 2 1 | 1 3 1 3 | 4 13 | (-) 1162 | -0.006619 |
| 6 1 3 1 | 1 5 1 2 | 7 10 | (+) 1132 | 0.002782 |
| 6 1 3 1 | 3 1 1 3 | 9 11 | (-) 1145 | 0.003027 |
| 6 1 3 1 | 3 2 1 3 | 9 12 | (-) 1156 | -0.002871 |
| 6 1 3 1 | 2 3 1 3 | 8 13 | (-) 1166 | -0.006245 |
| 6 1 3 1 | 1 4 1 3 | 7 14 | (-) 1176 | -0.004977 |
| 6 1 3 1 | 2 4 1 3 | 8 14 | (-) 1177 | 0.003147 |
| 6 1 3 1 | 3 4 1 3 | 9 14 | (-) 1178 | -0.003053 |
| 4 1 5 1 | 1 4 2 2 | 11 9 | (+) 1125 | -0.003945 |
| 4 1 5 1 | 1 5 1 2 | 10 10 | (-) 1135 | 0.005435 |
| 4 1 5 1 | 1 5 2 2 | 11 10 | (-) 1136 | 0.003954 |
| 4 1 5 1 | 1 3 1 3 | 10 13 | (-) 1168 | -0.008322 |
| 8 3 1 3 | 1 2 1 1 | 1 19 | (+) 1225 | -0.002781 |
| 7 3 2 3 | 2 1 1 1 | 5 18 | (+) 1218 | -0.003945 |
| 7 3 2 3 | 1 2 1 1 | 4 19 | (+) 1228 | -0.009459 |
| 7 3 2 3 | 1 2 1 1 | 4 19 | (-) 1228 | 0.002971 |
| 7 3 2 3 | 2 2 1 1 | 5 19 | (+) 1229 | 0.005840 |
| 7 3 2 3 | 2 2 1 1 | 5 19 | (-) 1229 | 0.003402 |
| 7 3 2 3 | 3 2 1 1 | 6 19 | (-) 1230 | 0.005437 |
| 6 3 3 3 | 1 1 1 1 | 7 18 | (+) 1220 | -0.004510 |
| 6 3 3 3 | 1 1 1 1 | 7 18 | (-) 1220 | -0.004808 |
| 6 3 3 3 | 1 2 1 1 | 7 19 | (-) 1231 | 0.003953 |
| 4 3 5 3 | 1 1 1 1 | 10 18 | (+) 1223 | 0.002771 |
| 4 3 5 3 | 1 1 1 1 | 10 18 | (-) 1223 | -0.004412 |
| 8 5 1 5 | 1 1 3 1 | 3 20 | (-) 1238 | 0.003027 |
| 8 5 1 5 | 1 2 3 1 | 3 21 | (-) 1249 | -0.002870 |
| 8 5 1 5 | 1 3 2 1 | 2 22 | (-) 1259 | -0.008321 |
| 8 5 1 5 | 1 3 3 1 | 3 22 | (+) 1260 | 0.003450 |
| 8 5 1 5 | 1 4 1 1 | 1 23 | (-) 1269 | -0.004978 |
| 8 5 1 5 | 1 4 2 1 | 2 23 | (-) 1270 | 0.003147 |
| 8 5 1 5 | 1 4 3 1 | 3 23 | (-) 1271 | -0.003052 |
| 7 5 2 5 | 3 1 1 1 | 6 20 | (-) 1241 | -0.004652 |
| 7 5 2 5 | 1 3 1 1 | 4 22 | (-) 1261 | -0.006245 |
| 6 5 3 5 | 2 2 1 1 | 8 21 | (+) 1254 | -0.003180 |
| 6 5 3 5 | 2 2 1 1 | 8 21 | (-) 1254 | 0.003208 |
| 6 5 3 5 | 3 2 1 1 | 9 21 | (+) 1255 | 0.004987 |
| 6 5 3 5 | 3 2 1 1 | 9 21 | (-) 1255 | -0.006619 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9887
Printed all single excitations greater than 0.199584
Printed all double excitations greater than 0.002580
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.3058 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4306 %
Double Excitation Contribution (+/-): 0.1286 % / 0.4409 %
||T1||/||T2|| : 13.2144
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 | 7 | | 0.699248 |
| 7 2 | 1 1 | 4 | | -0.699204 |
+-----------------------------------------------------------------------------+
| 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | -0.017332 |
| 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | 0.017332 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9892
Printed all single excitations greater than 0.199430
Printed all double excitations greater than 0.015092
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 33.8622 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7293 %
Double Excitation Contribution (+/-): 0.2032 % / 1.0676 %
||T1||/||T2|| : 8.8144
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 2 1 | 8 | | 0.695373 |
| 7 2 | 2 1 | 5 | | 0.695356 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 1 2 2 1 | 30 5 | (-) 166 | 0.026319 |
| 1 3 5 2 | 3 2 2 1 | 32 5 | (-) 168 | 0.032471 |
| 7 2 3 3 | 2 1 1 1 | 23 6 | (-) 193 | 0.032471 |
| 1 2 5 3 | 1 1 1 1 | 25 6 | (-) 195 | 0.026319 |
| 8 1 1 1 | 1 1 1 3 | 1 11 | (-) 1137 | -0.023031 |
| 7 3 2 3 | 1 2 1 1 | 4 19 | (-) 1228 | -0.023035 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9857
Printed all single excitations greater than 0.198725
Printed all double excitations greater than 0.022546
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 31
Number of t2 amplitudes : 1964
Total number of amplitudes in ccsd : 1995
Iter. 1: Coupled cluster RSTAR energy : -109.2651266354575199
Iter. 1: Coupled cluster CCSD energy : -109.2564222674755996
Iter. 2: Coupled cluster CCSD energy : -109.2637107902214098
Iter. 3: Coupled cluster CCSD energy : -109.2650998117608765
Iter. 4: Coupled cluster CCSD energy : -109.2655172230200122
Iter. 5: Coupled cluster CCSD energy : -109.2655750051807644
Iter. 6: Coupled cluster CCSD energy : -109.2655792239272330
Iter. 7: Coupled cluster CCSD energy : -109.2655807376613808
Iter. 8: Coupled cluster CCSD energy : -109.2655806869746300
Iter. 9: Coupled cluster CCSD energy : -109.2655806629804971
Iter. 10: Coupled cluster CCSD energy : -109.2655806499430327
Iter. 11: Coupled cluster CCSD energy : -109.2655806491878110
CCSD energy converged to within 0.10D-07 is -109.265580649188
Final 2-norm of the CC vector function: 9.87729620D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -108.9547361497
Total RSTAR energy: -109.2651266355
Total CCSD energy: -109.2655806492
+--------------------------------------------+
! 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: 1995
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 0.8122365957 22.1020820760
2 0.8574340947 23.3319685865
3 0.9497204982 25.8432093688
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.453344053449811
@@ 1 2 -108.408146554454163
@@ 1 3 -108.315860150981493
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.1021 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.9284 %
Double Excitation Contribution : 98.0716 %
||T1||/||T2|| : 0.1402
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 12 | | -0.030287 |
| 2 2 | 1 1 | 16 | | 0.069833 |
| 3 3 | 1 1 | 18 | | 0.069833 |
| 5 5 | 1 2 | 26 | | -0.081992 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 19 19 | 1073 | 0.373175 |
| 7 7 3 3 | 1 1 1 1 | 22 22 | 1136 | 0.373174 |
| 6 7 3 2 | 1 1 1 1 | 7 4 | 1923 | 0.769154 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9421
Printed all single excitations greater than 0.027773
Printed all double excitations greater than 0.198062
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.3320 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 7.4156 %
Double Excitation Contribution : 92.5844 %
||T1||/||T2|| : 0.2830
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 12 | | 0.095163 |
| 5 5 | 1 2 | 26 | | -0.248405 |
+-----------------------------------------------------------------------------+
| 6 6 5 5 | 1 1 2 2 | 16 16 | 632 | -0.282319 |
| 7 7 5 5 | 1 1 2 2 | 16 16 | 803 | -0.282315 |
| 6 6 1 1 | 1 1 3 3 | 7 7 | 1506 | 0.589379 |
| 7 7 1 1 | 1 1 3 3 | 7 7 | 1716 | 0.589373 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9617
Printed all single excitations greater than 0.054463
Printed all double excitations greater than 0.192442
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.8432 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.3677 %
Double Excitation Contribution : 11.6323 %
||T1||/||T2|| : 2.7562
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 | | -0.198251 |
| 3 3 | 1 1 | 18 | | -0.198259 |
| 5 5 | 1 2 | 26 | | 0.879432 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 3 | 19 13 | 1067 | 0.116436 |
| 7 5 3 1 | 1 1 1 3 | 22 13 | 1127 | 0.116437 |
| 6 6 1 1 | 1 1 3 3 | 7 7 | 1506 | 0.090877 |
| 5 6 2 1 | 1 1 1 3 | 10 7 | 1530 | 0.086022 |
| 7 7 1 1 | 1 1 3 3 | 7 7 | 1716 | 0.090879 |
| 5 7 3 1 | 1 1 1 3 | 11 7 | 1750 | 0.086023 |
| 6 7 3 2 | 1 1 1 1 | 7 4 | 1923 | 0.092498 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9586
Printed all single excitations greater than 0.188008
Printed all double excitations greater than 0.068212
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3959
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 0.8140182882 22.1505643951
2 0.8787644560 23.9123972432
3 0.9627460799 26.1976534766
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.451562360952693
@@ 1 2 -108.386816193154033
@@ 1 3 -108.302834569294120
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.1506 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.6940 %
Double Excitation Contribution (+/-): 0.0625 % / 99.2435 %
||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 2 | 1 1 | 16 | | -0.057404 |
| 3 3 | 1 1 | 18 | | 0.057406 |
+-----------------------------------------------------------------------------+
| 6 7 3 2 | 1 1 1 1 | 7 4 | (-) 1923 | -0.967484 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9709
Printed all single excitations greater than 0.016662
Printed all double excitations greater than 0.199305
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.9124 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4848 %
Double Excitation Contribution (+/-): 0.1614 % / 1.3538 %
||T1||/||T2|| : 8.0622
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 11 | | -0.346481 |
| 1 1 | 2 3 | 12 | | 0.349865 |
| 5 5 | 1 2 | 26 | | 0.841002 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | 0.040546 |
| 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | 0.040547 |
| 5 6 2 1 | 1 1 1 3 | 10 7 | (-) 1530 | -0.043686 |
| 5 7 3 1 | 1 1 1 3 | 11 7 | (-) 1750 | -0.043685 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9782
Printed all single excitations greater than 0.198479
Printed all double excitations greater than 0.024619
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.1977 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4392 %
Double Excitation Contribution (+/-): 1.6079 % / 0.9529 %
||T1||/||T2|| : 6.1685
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 11 | | 0.745168 |
| 1 1 | 2 3 | 12 | | 0.408571 |
| 2 2 | 1 1 | 16 | | 0.342988 |
| 3 3 | 1 1 | 18 | | 0.342989 |
+-----------------------------------------------------------------------------+
| 7 6 3 2 | 1 1 1 1 | 22 19 | (+) 1133 | 0.110217 |
| 1 6 5 2 | 1 1 2 1 | 30 19 | (-) 1337 | -0.037516 |
| 1 7 5 3 | 1 1 2 1 | 30 22 | (-) 1340 | -0.037516 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9861
Printed all single excitations greater than 0.197423
Printed all double excitations greater than 0.032005
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1638
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 0.5269946865 14.3402548900
2 0.8741861186 23.7878143453
3 0.9384050354 25.5352999641
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.738585962721999
@@ 2 2 -108.391394530548112
@@ 2 3 -108.327175613740479
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.3403 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.3832 %
Double Excitation Contribution : 13.6168 %
||T1||/||T2|| : 2.5187
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 16 | | 0.921059 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.261684 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.144038 |
| 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | 0.115782 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9752
Printed all single excitations greater than 0.185885
Printed all double excitations greater than 0.073802
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.7878 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 8.6311 %
Double Excitation Contribution : 91.3689 %
||T1||/||T2|| : 0.3074
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 | | -0.136339 |
| 6 5 | 1 2 | 16 | | 0.253843 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | -0.598202 |
| 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | -0.671975 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9447
Printed all single excitations greater than 0.058758
Printed all double excitations greater than 0.191174
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.5353 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.8377 %
Double Excitation Contribution : 96.1623 %
||T1||/||T2|| : 0.1998
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 | | -0.071100 |
| 2 1 | 1 3 | 5 | | -0.162041 |
| 6 5 | 1 2 | 16 | | 0.075759 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | -0.425248 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.200835 |
| 8 7 1 1 | 1 1 1 3 | 1 7 | 1467 | -0.810875 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9569
Printed all single excitations greater than 0.039180
Printed all double excitations greater than 0.196125
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3258
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 0.4337935819 11.8041238255
2 0.7925045276 21.5651451882
3 0.8670953121 23.5948636838
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.831787067264969
@@ 2 2 -108.473076121605558
@@ 2 3 -108.398485337103267
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.8041 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1289 %
Double Excitation Contribution (+/-): 0.2316 % / 1.6395 %
||T1||/||T2|| : 7.2418
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 16 | | 0.980540 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.042426 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | 0.034909 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.077262 |
| 2 5 5 1 | 2 5 1 2 | 18 11 | (-) 938 | -0.028544 |
| 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | -0.038649 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9863
Printed all single excitations greater than 0.198120
Printed all double excitations greater than 0.027358
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.5651 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.4860 %
Double Excitation Contribution (+/-): 16.9620 % / 79.5520 %
||T1||/||T2|| : 0.1901
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 | | -0.164221 |
| 2 1 | 2 3 | 6 | | 0.043909 |
| 6 5 | 1 2 | 16 | | -0.045185 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | 0.577209 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | 0.399070 |
| 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | -0.636409 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9635
Printed all single excitations greater than 0.037342
Printed all double excitations greater than 0.196483
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.5949 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.1542 %
Double Excitation Contribution (+/-): 37.8374 % / 59.0085 %
||T1||/||T2|| : 0.1805
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 | | -0.038180 |
| 6 5 | 1 2 | 16 | | 0.168204 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | 0.596607 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | 0.571133 |
| 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | 0.471348 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9665
Printed all single excitations greater than 0.035520
Printed all double excitations greater than 0.196821
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1638
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 0.5269946865 14.3402548900
2 0.8741861186 23.7878143453
3 0.9384050354 25.5352999641
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.738585962721999
@@ 3 2 -108.391394530548112
@@ 3 3 -108.327175613740479
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.3403 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.3832 %
Double Excitation Contribution : 13.6168 %
||T1||/||T2|| : 2.5187
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 16 | | 0.921059 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.144038 |
| 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.261684 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.115782 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9752
Printed all single excitations greater than 0.185885
Printed all double excitations greater than 0.073802
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.7878 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 8.6311 %
Double Excitation Contribution : 91.3689 %
||T1||/||T2|| : 0.3074
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 | | -0.136339 |
| 7 5 | 1 2 | 16 | | 0.253843 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | -0.598202 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | -0.671975 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9447
Printed all single excitations greater than 0.058758
Printed all double excitations greater than 0.191174
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.5353 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.8377 %
Double Excitation Contribution : 96.1623 %
||T1||/||T2|| : 0.1998
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 | | -0.071100 |
| 3 1 | 1 3 | 5 | | -0.162041 |
| 7 5 | 1 2 | 16 | | 0.075759 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.200835 |
| 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | -0.425248 |
| 7 5 2 2 | 3 3 1 1 | 6 12 | 1527 | -0.810875 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9569
Printed all single excitations greater than 0.039180
Printed all double excitations greater than 0.196125
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3258
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 0.4337935819 11.8041238255
2 0.7925045276 21.5651451882
3 0.8670953121 23.5948636838
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.831787067264969
@@ 3 2 -108.473076121605558
@@ 3 3 -108.398485337103267
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.8041 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1289 %
Double Excitation Contribution (+/-): 0.2316 % / 1.6395 %
||T1||/||T2|| : 7.2418
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 16 | | 0.980540 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.077262 |
| 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.042426 |
| 3 5 5 1 | 2 5 1 2 | 18 11 | (-) 938 | -0.028544 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | -0.034909 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | -0.038649 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9863
Printed all single excitations greater than 0.198120
Printed all double excitations greater than 0.027358
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.5651 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.4860 %
Double Excitation Contribution (+/-): 16.9620 % / 79.5520 %
||T1||/||T2|| : 0.1901
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 | | -0.164221 |
| 3 1 | 2 3 | 6 | | 0.043909 |
| 7 5 | 1 2 | 16 | | -0.045185 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | 0.577209 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | -0.399070 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | -0.636409 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9635
Printed all single excitations greater than 0.037342
Printed all double excitations greater than 0.196483
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.5949 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.1542 %
Double Excitation Contribution (+/-): 37.8374 % / 59.0085 %
||T1||/||T2|| : 0.1805
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 | | -0.038180 |
| 7 5 | 1 2 | 16 | | 0.168204 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | 0.571133 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | -0.596607 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | 0.471348 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9665
Printed all single excitations greater than 0.035520
Printed all double excitations greater than 0.196821
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1386
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 0.8375490112 22.7908679371
2 0.8852753799 24.0895684939
3 0.9631098456 26.2075520458
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.428031638036543
@@ 4 2 -108.380305269295874
@@ 4 3 -108.302470803559032
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.7909 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2962 %
Double Excitation Contribution : 99.7038 %
||T1||/||T2|| : 0.0545
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 3 | | 0.047827 |
| 8 5 | 1 2 | 9 | | -0.024888 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 2 2 | 16 16 | 286 | 0.415354 |
| 7 6 1 1 | 1 1 3 3 | 7 7 | 730 | -0.887553 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9814
Printed all single excitations greater than 0.010885
Printed all double excitations greater than 0.199704
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.0896 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution : 100.0000 %
||T1||/||T2|| : 0.0000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 6 3 2 | 3 12 | 1127 | 0.488171 |
| 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | -0.488170 |
| 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | -0.488169 |
| 7 6 2 2 | 3 3 1 1 | 6 21 | 1229 | 0.488170 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.010000
Printed all double excitations greater than 0.200000
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.2076 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 20.1460 %
Double Excitation Contribution : 79.8540 %
||T1||/||T2|| : 0.5023
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 | | -0.312596 |
| 3 2 | 1 1 | 4 | | -0.312596 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 6 3 2 | 3 12 | 1127 | -0.577407 |
| 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | -0.179802 |
| 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | -0.577407 |
| 7 6 2 2 | 3 3 1 1 | 6 21 | 1229 | -0.179802 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9628
Printed all single excitations greater than 0.089769
Printed all double excitations greater than 0.178722
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2763
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 0.8081951004 21.9921073940
2 0.8140182406 22.1505630999
3 0.8718295380 23.7236885237
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.457385548774468
@@ 4 2 -108.451562408550004
@@ 4 3 -108.393751111203173
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.9921 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0005 %
Double Excitation Contribution (+/-): 0.5871 % / 99.4124 %
||T1||/||T2|| : 0.0022
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 1 | 7 | | -0.001519 |
| 3 2 | 2 1 | 5 | | 0.001519 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 2 2 | 16 16 | (-) 286 | 0.407558 |
| 7 6 1 1 | 1 1 3 3 | 7 7 | (-) 730 | -0.887914 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.000432
Printed all double excitations greater than 0.200000
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.1506 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.6943 %
Double Excitation Contribution (+/-): 0.0625 % / 99.2432 %
||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 | | -0.057415 |
| 3 2 | 1 1 | 4 | | -0.057415 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | 0.500328 |
| 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | -0.467153 |
| 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | 0.500328 |
| 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | -0.467153 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9714
Printed all single excitations greater than 0.016665
Printed all double excitations greater than 0.199305
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.7237 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.8313 %
Double Excitation Contribution (+/-): 0.1775 % / 96.9912 %
||T1||/||T2|| : 0.1707
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 | | 0.115559 |
| 3 2 | 1 1 | 4 | | -0.115559 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | 0.513459 |
| 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | -0.439905 |
| 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | -0.513459 |
| 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | 0.439905 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9701
Printed all single excitations greater than 0.033653
Printed all double excitations greater than 0.197148
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1907
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 0.4273656712 11.6292114775
2 0.6520999140 17.7445413023
3 0.8326179242 22.6566862367
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -108.838214977974985
@@ 5 2 -108.613480735217195
@@ 5 3 -108.432962724944929
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.6292 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7978 %
Double Excitation Contribution : 3.2022 %
||T1||/||T2|| : 5.4980
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 19 | | 0.690762 |
| 7 3 | 1 1 | 22 | | -0.690762 |
+-----------------------------------------------------------------------------+
| 1 2 5 2 | 2 2 2 1 | 31 17 | 575 | -0.039076 |
| 1 3 5 3 | 3 1 1 1 | 27 18 | 605 | 0.038205 |
| 6 5 2 5 | 2 2 1 1 | 20 21 | 700 | -0.038205 |
| 7 5 3 5 | 3 1 1 1 | 24 20 | 670 | 0.039076 |
| 5 2 2 1 | 1 2 1 2 | 10 4 | 1124 | 0.043142 |
| 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | 0.063525 |
| 8 3 2 1 | 1 2 1 2 | 10 4 | 1484 | -0.043142 |
| 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | -0.063525 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9859
Printed all single excitations greater than 0.196772
Printed all double excitations greater than 0.035789
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.7445 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0752 %
Double Excitation Contribution : 2.9248 %
||T1||/||T2|| : 5.7611
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 19 | | 0.668478 |
| 7 3 | 1 1 | 22 | | 0.668478 |
+-----------------------------------------------------------------------------+
| 5 2 2 1 | 1 2 1 2 | 10 4 | 1124 | 0.047018 |
| 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | 0.052696 |
| 8 3 2 1 | 1 2 1 2 | 10 4 | 1484 | 0.047018 |
| 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | 0.052696 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9506
Printed all single excitations greater than 0.197053
Printed all double excitations greater than 0.034204
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.6567 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0218 %
Double Excitation Contribution : 5.9782 %
||T1||/||T2|| : 3.9658
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 | | 0.961263 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 4 2 2 3 | 10 12 | 384 | -0.077245 |
| 6 1 2 1 | 3 3 1 3 | 21 13 | 429 | 0.055424 |
| 5 3 1 3 | 6 1 1 1 | 6 18 | 584 | 0.089221 |
| 1 5 5 5 | 2 1 2 1 | 31 20 | 677 | 0.089221 |
| 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | 0.051683 |
| 2 1 5 2 | 2 3 1 1 | 18 9 | 1232 | 0.050560 |
| 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | 0.051683 |
| 5 1 3 3 | 6 3 1 1 | 16 10 | 1610 | 0.050560 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9795
Printed all single excitations greater than 0.193930
Printed all double excitations greater than 0.048901
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3780
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 0.3187285748 8.6730457062
2 0.3687416289 10.0339701394
3 0.7788051788 21.1923669461
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -108.946852074437729
@@ 5 2 -108.896839020243959
@@ 5 3 -108.486775470350409
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6730 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5142 %
Double Excitation Contribution (+/-): 0.1285 % / 0.3573 %
||T1||/||T2|| : 14.3121
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 19 | | 0.694842 |
| 7 3 | 1 1 | 22 | | 0.694842 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 5 3 2 3 | 11 13 | (-) 419 | 0.005368 |
| 5 1 1 1 | 6 3 2 3 | 12 13 | (-) 420 | -0.005438 |
| 5 1 1 1 | 1 3 3 3 | 13 13 | (-) 421 | 0.005368 |
| 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 422 | -0.005438 |
| 1 1 5 1 | 3 1 2 2 | 32 6 | (-) 202 | -0.003408 |
| 1 1 5 1 | 5 1 2 2 | 34 6 | (-) 204 | -0.003408 |
| 1 1 5 1 | 2 3 1 2 | 26 8 | (-) 264 | -0.003784 |
| 1 1 5 1 | 4 3 1 2 | 28 8 | (-) 266 | -0.003784 |
| 6 2 2 2 | 2 2 1 1 | 20 17 | (+) 564 | -0.003703 |
| 7 2 3 2 | 1 2 1 1 | 22 17 | (+) 566 | 0.003135 |
| 1 2 5 2 | 1 2 1 1 | 25 17 | (-) 569 | -0.004366 |
| 1 2 5 2 | 4 2 1 1 | 28 17 | (+) 572 | -0.002790 |
| 1 2 5 2 | 1 2 2 1 | 30 17 | (-) 574 | 0.009549 |
| 1 2 5 2 | 3 2 2 1 | 32 17 | (-) 576 | 0.007414 |
| 5 3 1 3 | 1 1 2 1 | 7 18 | (-) 585 | 0.002997 |
| 5 3 1 3 | 3 2 1 1 | 3 19 | (-) 615 | -0.006147 |
| 5 3 1 3 | 4 2 1 1 | 4 19 | (-) 616 | 0.003731 |
| 5 3 1 3 | 5 2 1 1 | 5 19 | (-) 617 | -0.003384 |
| 7 3 3 3 | 1 1 1 1 | 22 18 | (+) 600 | -0.003033 |
| 7 3 3 3 | 1 1 1 1 | 22 18 | (-) 600 | 0.003189 |
| 7 3 3 3 | 2 1 1 1 | 23 18 | (+) 601 | 0.005493 |
| 7 3 3 3 | 2 1 1 1 | 23 18 | (-) 601 | -0.008033 |
| 1 3 5 3 | 4 1 1 1 | 28 18 | (-) 606 | -0.002834 |
| 5 5 1 5 | 5 1 2 1 | 11 20 | (+) 657 | -0.003703 |
| 5 5 1 5 | 1 1 3 1 | 13 20 | (+) 659 | -0.003135 |
| 5 5 1 5 | 4 1 3 1 | 16 20 | (-) 662 | -0.004366 |
| 5 5 1 5 | 1 2 3 1 | 13 21 | (+) 693 | -0.003033 |
| 5 5 1 5 | 1 2 3 1 | 13 21 | (-) 693 | 0.003189 |
| 5 5 1 5 | 2 2 3 1 | 14 21 | (+) 694 | 0.005493 |
| 5 5 1 5 | 2 2 3 1 | 14 21 | (-) 694 | -0.008033 |
| 5 5 1 5 | 6 2 3 1 | 18 21 | (+) 698 | 0.010679 |
| 6 5 2 5 | 1 1 1 1 | 19 20 | (+) 665 | -0.002790 |
| 6 5 2 5 | 3 1 1 1 | 21 20 | (+) 667 | 0.003780 |
| 6 5 2 5 | 3 1 1 1 | 21 20 | (-) 667 | 0.007414 |
| 6 5 2 5 | 1 2 1 1 | 19 21 | (+) 699 | -0.003095 |
| 6 5 2 5 | 3 2 1 1 | 21 21 | (-) 701 | -0.002834 |
| 7 5 3 5 | 1 1 1 1 | 22 20 | (+) 668 | -0.010392 |
| 7 5 3 5 | 2 1 1 1 | 23 20 | (-) 669 | 0.009549 |
| 1 5 5 5 | 3 1 2 1 | 32 20 | (-) 678 | 0.002997 |
| 1 5 5 5 | 4 2 1 1 | 28 21 | (-) 708 | -0.006147 |
| 1 5 5 5 | 5 2 1 1 | 29 21 | (-) 709 | 0.003731 |
| 1 5 5 5 | 1 2 2 1 | 30 21 | (-) 710 | -0.003384 |
| 1 5 5 5 | 4 3 1 2 | 28 28 | (-) 946 | -0.005411 |
| 1 5 5 5 | 5 3 1 2 | 29 28 | (-) 947 | 0.004341 |
| 1 5 5 5 | 1 3 2 2 | 30 28 | (-) 948 | -0.005411 |
| 1 5 5 5 | 2 3 2 2 | 31 28 | (-) 949 | 0.004341 |
| 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 1115 | -0.003222 |
| 6 2 1 1 | 3 2 1 2 | 3 4 | (-) 1117 | 0.010865 |
| 6 2 1 1 | 1 2 2 2 | 4 4 | (-) 1118 | 0.003607 |
| 6 2 1 1 | 3 2 2 2 | 6 4 | (-) 1120 | -0.010865 |
| 5 2 2 1 | 1 2 1 2 | 10 4 | (-) 1124 | -0.005440 |
| 5 2 2 1 | 2 2 1 2 | 11 4 | (-) 1125 | -0.003071 |
| 5 2 2 1 | 3 2 1 3 | 12 6 | (+) 1166 | -0.003334 |
| 5 2 2 1 | 5 2 1 3 | 14 6 | (-) 1168 | -0.004011 |
| 5 2 2 1 | 6 2 1 3 | 15 6 | (-) 1169 | -0.003542 |
| 8 2 3 1 | 1 2 1 3 | 16 6 | (-) 1170 | 0.003869 |
| 2 2 5 1 | 1 1 1 2 | 17 3 | (-) 1111 | 0.004017 |
| 2 2 5 1 | 2 1 1 2 | 18 3 | (-) 1112 | 0.004545 |
| 2 2 5 1 | 2 1 2 2 | 20 3 | (-) 1114 | -0.005441 |
| 2 2 5 1 | 1 2 1 3 | 17 6 | (-) 1171 | 0.007081 |
| 2 2 5 1 | 2 2 1 3 | 18 6 | (-) 1172 | 0.003210 |
| 2 2 5 1 | 2 2 2 3 | 20 6 | (-) 1174 | -0.007081 |
| 6 1 1 2 | 3 4 2 1 | 6 10 | (+) 1240 | 0.006129 |
| 5 1 2 2 | 5 1 1 1 | 14 7 | (-) 1188 | 0.002992 |
| 5 1 2 2 | 5 5 1 1 | 14 11 | (-) 1268 | -0.004845 |
| 8 1 3 2 | 1 4 1 1 | 16 10 | (+) 1250 | 0.004076 |
| 8 1 3 2 | 1 4 1 1 | 16 10 | (-) 1250 | -0.005470 |
| 2 1 5 2 | 2 2 2 1 | 20 8 | (-) 1214 | 0.003184 |
| 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | -0.011919 |
| 2 1 5 2 | 1 3 2 1 | 19 9 | (+) 1233 | -0.003457 |
| 2 1 5 2 | 1 3 2 1 | 19 9 | (-) 1233 | -0.004194 |
| 2 1 5 2 | 1 4 1 1 | 17 10 | (+) 1251 | 0.003194 |
| 6 4 1 3 | 2 1 1 1 | 2 12 | (-) 1276 | -0.003231 |
| 5 4 2 3 | 3 1 1 1 | 12 12 | (-) 1286 | -0.010846 |
| 6 6 1 5 | 3 3 2 1 | 6 15 | (-) 1340 | 0.010846 |
| 8 6 3 5 | 1 2 1 1 | 16 14 | (-) 1330 | 0.003231 |
| 2 6 5 5 | 1 2 2 1 | 19 14 | (+) 1333 | 0.007953 |
| 2 6 5 5 | 2 3 1 2 | 18 18 | (-) 1412 | 0.005069 |
| 7 3 1 1 | 1 2 1 2 | 1 4 | (-) 1475 | -0.010865 |
| 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 1476 | -0.003222 |
| 7 3 1 1 | 1 2 2 2 | 4 4 | (-) 1478 | -0.010865 |
| 7 3 1 1 | 2 2 2 2 | 5 4 | (-) 1479 | 0.003607 |
| 8 3 2 1 | 1 2 1 2 | 10 4 | (-) 1484 | -0.005440 |
| 5 3 3 1 | 1 2 1 2 | 11 4 | (-) 1485 | -0.003071 |
| 5 3 3 1 | 2 2 1 3 | 12 6 | (+) 1526 | -0.003334 |
| 5 3 3 1 | 4 2 1 3 | 14 6 | (-) 1528 | -0.004011 |
| 5 3 3 1 | 5 2 1 3 | 15 6 | (-) 1529 | -0.007081 |
| 5 3 3 1 | 6 2 1 3 | 16 6 | (-) 1530 | -0.003542 |
| 3 3 5 1 | 1 1 1 2 | 17 3 | (-) 1471 | 0.004017 |
| 3 3 5 1 | 2 1 1 2 | 18 3 | (-) 1472 | 0.004545 |
| 3 3 5 1 | 2 1 2 2 | 20 3 | (-) 1474 | -0.005441 |
| 3 3 5 1 | 1 2 1 3 | 17 6 | (-) 1531 | 0.003869 |
| 3 3 5 1 | 2 2 1 3 | 18 6 | (-) 1532 | -0.007081 |
| 3 3 5 1 | 1 2 2 3 | 19 6 | (-) 1533 | 0.003210 |
| 5 4 3 2 | 5 1 1 1 | 15 7 | (-) 1549 | 0.002992 |
| 7 1 1 3 | 2 2 3 1 | 8 9 | (-) 1582 | 0.003231 |
| 7 1 1 3 | 1 4 2 1 | 4 11 | (+) 1618 | 0.006129 |
| 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | -0.011919 |
| 5 1 3 3 | 4 4 1 1 | 14 11 | (+) 1628 | 0.004076 |
| 5 1 3 3 | 4 4 1 1 | 14 11 | (-) 1628 | -0.005470 |
| 5 1 3 3 | 5 4 1 1 | 15 11 | (+) 1629 | 0.003194 |
| 5 1 3 3 | 2 5 1 1 | 12 12 | (-) 1646 | -0.004845 |
| 3 1 5 3 | 2 1 2 1 | 20 8 | (-) 1574 | 0.003184 |
| 3 1 5 3 | 2 2 1 1 | 18 9 | (-) 1592 | 0.010846 |
| 3 1 5 3 | 1 3 1 1 | 17 10 | (+) 1611 | -0.003457 |
| 3 1 5 3 | 1 3 1 1 | 17 10 | (-) 1611 | -0.004194 |
| 3 1 5 3 | 2 5 2 1 | 20 12 | (-) 1654 | 0.003231 |
| 7 7 1 5 | 1 1 1 1 | 1 13 | (+) 1655 | -0.007953 |
| 8 7 2 5 | 1 1 1 1 | 10 13 | (-) 1664 | 0.010846 |
| 3 7 5 5 | 2 3 1 2 | 18 18 | (-) 1772 | 0.005069 |
| 6 4 3 1 | 1 1 1 3 | 7 3 | (+) 1803 | -0.003135 |
| 8 2 1 3 | 1 1 1 1 | 1 6 | (+) 1830 | -0.003135 |
| 8 2 1 3 | 1 1 3 1 | 3 6 | (+) 1832 | -0.003780 |
| 8 2 1 3 | 1 2 1 1 | 1 7 | (+) 1841 | -0.010679 |
| 8 2 1 3 | 1 2 2 1 | 2 7 | (+) 1842 | 0.003095 |
| 7 2 2 3 | 1 1 1 1 | 4 6 | (+) 1833 | 0.010392 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9847
Printed all single excitations greater than 0.199514
Printed all double excitations greater than 0.002788
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.0340 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4792 %
Double Excitation Contribution (+/-): 0.0845 % / 0.4363 %
||T1||/||T2|| : 13.8211
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 19 | | -0.697245 |
| 7 3 | 1 1 | 22 | | 0.697245 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 5 3 2 3 | 11 13 | (-) 419 | -0.005222 |
| 5 1 1 1 | 6 3 2 3 | 12 13 | (-) 420 | 0.005514 |
| 5 1 1 1 | 1 3 3 3 | 13 13 | (-) 421 | 0.005222 |
| 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 422 | -0.005514 |
| 1 1 5 1 | 3 1 2 2 | 32 6 | (-) 202 | 0.003064 |
| 1 1 5 1 | 5 1 2 2 | 34 6 | (-) 204 | -0.003064 |
| 1 1 5 1 | 2 3 1 2 | 26 8 | (-) 264 | 0.004067 |
| 1 1 5 1 | 4 3 1 2 | 28 8 | (-) 266 | -0.004067 |
| 6 2 2 2 | 2 2 1 1 | 20 17 | (+) 564 | 0.004182 |
| 7 2 3 2 | 1 2 1 1 | 22 17 | (+) 566 | -0.003392 |
| 1 2 5 2 | 1 2 1 1 | 25 17 | (-) 569 | 0.005013 |
| 1 2 5 2 | 1 2 2 1 | 30 17 | (-) 574 | -0.009289 |
| 1 2 5 2 | 3 2 2 1 | 32 17 | (-) 576 | 0.006198 |
| 1 2 5 2 | 4 2 2 1 | 33 17 | (-) 577 | -0.013728 |
| 5 3 1 3 | 6 1 1 1 | 6 18 | (-) 584 | -0.003261 |
| 5 3 1 3 | 1 1 2 1 | 7 18 | (-) 585 | -0.003653 |
| 5 3 1 3 | 5 1 3 1 | 17 18 | (-) 595 | 0.002944 |
| 5 3 1 3 | 3 2 1 1 | 3 19 | (-) 615 | 0.005791 |
| 5 3 1 3 | 4 2 1 1 | 4 19 | (-) 616 | -0.003984 |
| 5 3 1 3 | 5 2 1 1 | 5 19 | (-) 617 | 0.003480 |
| 7 3 3 3 | 1 1 1 1 | 22 18 | (+) 600 | 0.003183 |
| 7 3 3 3 | 1 1 1 1 | 22 18 | (-) 600 | -0.003039 |
| 7 3 3 3 | 2 1 1 1 | 23 18 | (+) 601 | -0.005299 |
| 7 3 3 3 | 2 1 1 1 | 23 18 | (-) 601 | 0.008000 |
| 1 3 5 3 | 5 1 1 1 | 29 18 | (-) 607 | 0.013992 |
| 1 3 5 3 | 1 1 2 1 | 30 18 | (-) 608 | -0.003914 |
| 1 3 5 3 | 2 2 1 1 | 26 19 | (-) 638 | -0.002929 |
| 5 5 1 5 | 5 1 2 1 | 11 20 | (+) 657 | -0.004182 |
| 5 5 1 5 | 1 1 3 1 | 13 20 | (+) 659 | -0.003392 |
| 5 5 1 5 | 4 1 3 1 | 16 20 | (-) 662 | -0.005013 |
| 5 5 1 5 | 2 2 2 1 | 8 21 | (-) 688 | -0.002944 |
| 5 5 1 5 | 1 2 3 1 | 13 21 | (+) 693 | -0.003183 |
| 5 5 1 5 | 1 2 3 1 | 13 21 | (-) 693 | 0.003039 |
| 5 5 1 5 | 2 2 3 1 | 14 21 | (+) 694 | 0.005299 |
| 5 5 1 5 | 2 2 3 1 | 14 21 | (-) 694 | -0.008000 |
| 5 5 1 5 | 6 2 3 1 | 18 21 | (+) 698 | 0.002939 |
| 5 5 1 5 | 6 2 3 1 | 18 21 | (-) 698 | -0.013992 |
| 5 5 1 5 | 3 3 3 1 | 15 22 | (-) 729 | 0.002929 |
| 6 5 2 5 | 3 1 1 1 | 21 20 | (+) 667 | -0.005732 |
| 6 5 2 5 | 3 1 1 1 | 21 20 | (-) 667 | -0.006198 |
| 6 5 2 5 | 1 2 1 1 | 19 21 | (-) 699 | 0.003914 |
| 7 5 3 5 | 1 1 1 1 | 22 20 | (+) 668 | 0.003783 |
| 7 5 3 5 | 1 1 1 1 | 22 20 | (-) 668 | 0.013728 |
| 7 5 3 5 | 2 1 1 1 | 23 20 | (-) 669 | 0.009289 |
| 1 5 5 5 | 2 1 2 1 | 31 20 | (-) 677 | 0.003261 |
| 1 5 5 5 | 3 1 2 1 | 32 20 | (-) 678 | 0.003653 |
| 1 5 5 5 | 4 2 1 1 | 28 21 | (-) 708 | -0.005791 |
| 1 5 5 5 | 5 2 1 1 | 29 21 | (-) 709 | 0.003984 |
| 1 5 5 5 | 1 2 2 1 | 30 21 | (-) 710 | -0.003480 |
| 1 5 5 5 | 4 3 1 2 | 28 28 | (-) 946 | 0.005267 |
| 1 5 5 5 | 5 3 1 2 | 29 28 | (-) 947 | -0.004204 |
| 1 5 5 5 | 1 3 2 2 | 30 28 | (-) 948 | -0.005267 |
| 1 5 5 5 | 2 3 2 2 | 31 28 | (-) 949 | 0.004204 |
| 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 1115 | 0.003216 |
| 6 2 1 1 | 3 2 1 2 | 3 4 | (-) 1117 | -0.011084 |
| 6 2 1 1 | 1 2 2 2 | 4 4 | (-) 1118 | -0.003668 |
| 6 2 1 1 | 3 2 2 2 | 6 4 | (-) 1120 | 0.004128 |
| 5 2 2 1 | 1 2 1 2 | 10 4 | (-) 1124 | 0.005354 |
| 5 2 2 1 | 2 2 1 2 | 11 4 | (-) 1125 | 0.003247 |
| 5 2 2 1 | 3 2 1 3 | 12 6 | (+) 1166 | 0.003654 |
| 5 2 2 1 | 5 2 1 3 | 14 6 | (-) 1168 | 0.004089 |
| 5 2 2 1 | 6 2 1 3 | 15 6 | (-) 1169 | 0.003464 |
| 8 2 3 1 | 1 2 1 3 | 16 6 | (-) 1170 | -0.004037 |
| 2 2 5 1 | 1 1 1 2 | 17 3 | (-) 1111 | -0.004134 |
| 2 2 5 1 | 2 1 1 2 | 18 3 | (-) 1112 | -0.004628 |
| 2 2 5 1 | 2 1 2 2 | 20 3 | (-) 1114 | 0.005414 |
| 2 2 5 1 | 1 2 1 3 | 17 6 | (-) 1171 | -0.006975 |
| 2 2 5 1 | 2 2 1 3 | 18 6 | (-) 1172 | -0.003232 |
| 6 1 1 2 | 3 4 2 1 | 6 10 | (+) 1240 | -0.005998 |
| 5 1 2 2 | 5 1 1 1 | 14 7 | (-) 1188 | -0.002979 |
| 5 1 2 2 | 5 3 1 1 | 14 9 | (-) 1228 | 0.005539 |
| 5 1 2 2 | 3 4 1 1 | 12 10 | (-) 1246 | 0.004622 |
| 5 1 2 2 | 1 5 1 1 | 10 11 | (-) 1264 | 0.003211 |
| 5 1 2 2 | 5 5 1 1 | 14 11 | (-) 1268 | 0.004991 |
| 8 1 3 2 | 1 4 1 1 | 16 10 | (+) 1250 | -0.003691 |
| 8 1 3 2 | 1 4 1 1 | 16 10 | (-) 1250 | 0.005733 |
| 2 1 5 2 | 2 2 2 1 | 20 8 | (-) 1214 | -0.003137 |
| 2 1 5 2 | 2 3 1 1 | 18 9 | (+) 1232 | -0.002999 |
| 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | 0.012491 |
| 2 1 5 2 | 1 3 2 1 | 19 9 | (+) 1233 | 0.003479 |
| 2 1 5 2 | 1 3 2 1 | 19 9 | (-) 1233 | 0.004271 |
| 2 1 5 2 | 1 4 1 1 | 17 10 | (+) 1251 | -0.002954 |
| 6 4 1 3 | 2 1 1 1 | 2 12 | (-) 1276 | 0.003086 |
| 6 4 1 3 | 2 1 3 1 | 8 12 | (-) 1282 | 0.003773 |
| 5 4 2 3 | 3 1 1 1 | 12 12 | (-) 1286 | 0.010638 |
| 8 6 3 5 | 1 2 1 1 | 16 14 | (-) 1330 | 0.003436 |
| 2 6 5 5 | 1 2 2 1 | 19 14 | (-) 1333 | -0.004142 |
| 2 6 5 5 | 2 3 1 2 | 18 18 | (-) 1412 | -0.004988 |
| 7 3 1 1 | 1 2 1 2 | 1 4 | (-) 1475 | -0.004128 |
| 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 1476 | -0.003216 |
| 7 3 1 1 | 1 2 2 2 | 4 4 | (-) 1478 | -0.011084 |
| 7 3 1 1 | 2 2 2 2 | 5 4 | (-) 1479 | 0.003668 |
| 8 3 2 1 | 1 2 1 2 | 10 4 | (-) 1484 | -0.005354 |
| 5 3 3 1 | 1 2 1 2 | 11 4 | (-) 1485 | -0.003247 |
| 5 3 3 1 | 2 2 1 3 | 12 6 | (+) 1526 | -0.003654 |
| 5 3 3 1 | 4 2 1 3 | 14 6 | (-) 1528 | -0.004089 |
| 5 3 3 1 | 6 2 1 3 | 16 6 | (-) 1530 | -0.003464 |
| 3 3 5 1 | 1 1 1 2 | 17 3 | (-) 1471 | 0.004134 |
| 3 3 5 1 | 2 1 1 2 | 18 3 | (-) 1472 | 0.004628 |
| 3 3 5 1 | 2 1 2 2 | 20 3 | (-) 1474 | -0.005414 |
| 3 3 5 1 | 1 2 1 3 | 17 6 | (-) 1531 | 0.004037 |
| 3 3 5 1 | 2 2 1 3 | 18 6 | (-) 1532 | -0.006975 |
| 3 3 5 1 | 1 2 2 3 | 19 6 | (-) 1533 | 0.003232 |
| 5 4 3 2 | 5 1 1 1 | 15 7 | (-) 1549 | 0.002979 |
| 7 1 1 3 | 2 2 3 1 | 8 9 | (-) 1582 | -0.003436 |
| 7 1 1 3 | 1 3 3 1 | 7 10 | (-) 1601 | -0.005539 |
| 7 1 1 3 | 1 4 2 1 | 4 11 | (+) 1618 | 0.005998 |
| 7 1 1 3 | 2 4 2 1 | 5 11 | (-) 1619 | -0.004622 |
| 7 1 1 3 | 3 5 1 1 | 3 12 | (-) 1637 | -0.003211 |
| 5 1 3 3 | 2 2 1 1 | 12 9 | (-) 1586 | -0.004142 |
| 5 1 3 3 | 6 3 1 1 | 16 10 | (+) 1610 | 0.002999 |
| 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | -0.012491 |
| 5 1 3 3 | 4 4 1 1 | 14 11 | (+) 1628 | 0.003691 |
| 5 1 3 3 | 4 4 1 1 | 14 11 | (-) 1628 | -0.005733 |
| 5 1 3 3 | 5 4 1 1 | 15 11 | (+) 1629 | 0.002954 |
| 5 1 3 3 | 2 5 1 1 | 12 12 | (-) 1646 | -0.004991 |
| 3 1 5 3 | 2 1 2 1 | 20 8 | (-) 1574 | 0.003137 |
| 3 1 5 3 | 1 3 1 1 | 17 10 | (+) 1611 | -0.003479 |
| 3 1 5 3 | 1 3 1 1 | 17 10 | (-) 1611 | -0.004271 |
| 3 1 5 3 | 2 5 2 1 | 20 12 | (-) 1654 | 0.003086 |
| 7 7 1 5 | 1 1 1 1 | 1 13 | (-) 1655 | 0.003773 |
| 8 7 2 5 | 1 1 1 1 | 10 13 | (-) 1664 | 0.010638 |
| 3 7 5 5 | 2 3 1 2 | 18 18 | (-) 1772 | 0.004988 |
| 6 4 3 1 | 1 1 1 3 | 7 3 | (+) 1803 | -0.004686 |
| 6 4 3 1 | 1 1 1 3 | 7 3 | (-) 1803 | -0.006434 |
| 6 4 3 1 | 2 1 1 3 | 8 3 | (+) 1804 | -0.003133 |
| 6 4 3 1 | 2 1 1 3 | 8 3 | (-) 1804 | -0.004043 |
| 4 4 5 1 | 1 1 2 3 | 11 3 | (-) 1807 | 0.004093 |
| 8 3 1 2 | 1 1 3 1 | 3 4 | (+) 1810 | -0.004134 |
| 8 3 1 2 | 1 1 3 1 | 3 4 | (-) 1810 | -0.006799 |
| 6 3 3 2 | 3 1 1 1 | 9 4 | (-) 1816 | 0.003428 |
| 8 2 1 3 | 1 1 1 1 | 1 6 | (+) 1830 | 0.004686 |
| 8 2 1 3 | 1 1 1 1 | 1 6 | (-) 1830 | 0.006434 |
| 8 2 1 3 | 1 1 2 1 | 2 6 | (+) 1831 | 0.003133 |
| 8 2 1 3 | 1 1 2 1 | 2 6 | (-) 1831 | 0.004043 |
| 8 2 1 3 | 1 1 3 1 | 3 6 | (+) 1832 | -0.005732 |
| 8 2 1 3 | 1 1 3 1 | 3 6 | (-) 1832 | -0.004093 |
| 8 2 1 3 | 1 2 1 1 | 1 7 | (+) 1841 | 0.002939 |
| 8 2 1 3 | 1 2 1 1 | 1 7 | (-) 1841 | -0.003428 |
| 7 2 2 3 | 1 1 1 1 | 4 6 | (+) 1833 | 0.003783 |
| 6 2 3 3 | 2 1 1 1 | 8 6 | (+) 1837 | 0.004134 |
| 6 2 3 3 | 2 1 1 1 | 8 6 | (-) 1837 | 0.006799 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9882
Printed all single excitations greater than 0.199479
Printed all double excitations greater than 0.002887
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.1924 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4927 %
Double Excitation Contribution (+/-): 0.2628 % / 2.2445 %
||T1||/||T2|| : 6.2356
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 | | 0.966073 |
+-----------------------------------------------------------------------------+
| 5 3 1 3 | 6 1 1 1 | 6 18 | (-) 584 | 0.042950 |
| 1 5 5 5 | 2 1 2 1 | 31 20 | (-) 677 | 0.042950 |
| 6 1 1 2 | 1 1 2 1 | 4 7 | (-) 1178 | -0.071230 |
| 7 4 1 2 | 1 1 2 1 | 4 7 | (-) 1538 | -0.071230 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9732
Printed all single excitations greater than 0.197477
Printed all double excitations greater than 0.031669
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1630
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 0.3756960390 10.2232092644
2 0.8977174192 24.4281336067
3 0.9612433523 26.1567621785
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -108.889884610150020
@@ 6 2 -108.367863229954935
@@ 6 3 -108.304337296894630
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.2232 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2684 %
Double Excitation Contribution : 5.7316 %
||T1||/||T2|| : 4.0555
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 7 | | 0.962478 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 6 2 2 1 | 12 8 | 250 | 0.054110 |
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.151417 |
| 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.094426 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.055358 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9819
Printed all single excitations greater than 0.194184
Printed all double excitations greater than 0.047881
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.4281 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0038 %
Double Excitation Contribution : 8.9962 %
||T1||/||T2|| : 3.1805
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 | 10 | | 0.933413 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.174968 |
| 6 2 1 2 | 2 1 2 1 | 5 16 | 917 | -0.076486 |
| 7 4 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.099410 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.064473 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9601
Printed all single excitations greater than 0.190792
Printed all double excitations greater than 0.059987
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.1568 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 40.4418 %
Double Excitation Contribution : 59.5582 %
||T1||/||T2|| : 0.8240
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 | 10 | | -0.256906 |
| 6 1 | 1 2 | 4 | | 0.547793 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.546697 |
| 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.177050 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.456705 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9513
Printed all single excitations greater than 0.127188
Printed all double excitations greater than 0.154348
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3240
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 0.3215987008 8.7511458095
2 0.8680993489 23.6221849156
3 0.9123940350 24.8275046364
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -108.943981948367096
@@ 6 2 -108.397481300278272
@@ 6 3 -108.353186614219169
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.7511 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8062 %
Double Excitation Contribution (+/-): 0.2284 % / 0.9654 %
||T1||/||T2|| : 9.0976
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 7 | | 0.984225 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | 0.032511 |
| 6 4 2 3 | 2 1 1 1 | 20 12 | (-) 394 | 0.054268 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | -0.029650 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | (-) 1536 | -0.023415 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9870
Printed all single excitations greater than 0.198803
Printed all double excitations greater than 0.021852
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.6222 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7200 %
Double Excitation Contribution (+/-): 0.2544 % / 2.0257 %
||T1||/||T2|| : 6.5467
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 | 10 | | 0.962203 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | -0.082662 |
| 7 4 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.060720 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9677
Printed all single excitations greater than 0.197707
Printed all double excitations greater than 0.030199
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.8275 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 26.6111 %
Double Excitation Contribution (+/-): 11.0637 % / 62.3252 %
||T1||/||T2|| : 0.6022
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 19 | | -0.148571 |
| 5 2 | 1 1 | 10 | | -0.150735 |
| 6 1 | 1 2 | 4 | | 0.455188 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | -0.449117 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | -0.321387 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | (-) 1536 | -0.604798 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9606
Printed all single excitations greater than 0.103172
Printed all double excitations greater than 0.171335
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1630
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 0.3756960390 10.2232092644
2 0.8977174192 24.4281336067
3 0.9612433523 26.1567621785
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -108.889884610150020
@@ 7 2 -108.367863229954935
@@ 7 3 -108.304337296894630
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.2232 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2684 %
Double Excitation Contribution : 5.7316 %
||T1||/||T2|| : 4.0555
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 7 | | 0.962478 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 1 2 1 | 12 8 | 250 | 0.054110 |
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.151417 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.094426 |
| 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.055358 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9819
Printed all single excitations greater than 0.194184
Printed all double excitations greater than 0.047881
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.4281 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0038 %
Double Excitation Contribution : 8.9962 %
||T1||/||T2|| : 3.1805
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 | 11 | | 0.933413 |
+-----------------------------------------------------------------------------+
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.174968 |
| 5 2 3 2 | 6 2 1 1 | 16 17 | 1128 | -0.076486 |
| 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.064473 |
| 8 4 1 3 | 1 1 3 1 | 3 12 | 1536 | 0.099410 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9601
Printed all single excitations greater than 0.190792
Printed all double excitations greater than 0.059987
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.1568 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 40.4418 %
Double Excitation Contribution : 59.5582 %
||T1||/||T2|| : 0.8240
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 | 11 | | -0.256906 |
| 7 1 | 1 2 | 4 | | 0.547793 |
+-----------------------------------------------------------------------------+
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.546697 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.177050 |
| 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.456705 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9513
Printed all single excitations greater than 0.127188
Printed all double excitations greater than 0.154348
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3240
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 0.3215987008 8.7511458095
2 0.8680993489 23.6221849156
3 0.9123940350 24.8275046364
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -108.943981948367096
@@ 7 2 -108.397481300278272
@@ 7 3 -108.353186614219169
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.7511 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8062 %
Double Excitation Contribution (+/-): 0.2284 % / 0.9654 %
||T1||/||T2|| : 9.0976
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 7 | | 0.984225 |
+-----------------------------------------------------------------------------+
| 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | 0.032511 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | 0.029650 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | (-) 340 | 0.054268 |
| 7 1 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.023415 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9870
Printed all single excitations greater than 0.198803
Printed all double excitations greater than 0.021852
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.6222 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7200 %
Double Excitation Contribution (+/-): 0.2544 % / 2.0257 %
||T1||/||T2|| : 6.5467
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 | 11 | | 0.962203 |
+-----------------------------------------------------------------------------+
| 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | -0.082662 |
| 8 4 1 3 | 1 1 3 1 | 3 12 | (-) 1536 | -0.060720 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9677
Printed all single excitations greater than 0.197707
Printed all double excitations greater than 0.030199
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.8275 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 26.6111 %
Double Excitation Contribution (+/-): 11.0637 % / 62.3252 %
||T1||/||T2|| : 0.6022
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 19 | | -0.148571 |
| 5 3 | 1 1 | 11 | | -0.150735 |
| 7 1 | 1 2 | 4 | | 0.455188 |
+-----------------------------------------------------------------------------+
| 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | -0.449117 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | 0.321387 |
| 7 1 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.604798 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9606
Printed all single excitations greater than 0.103172
Printed all double excitations greater than 0.171335
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1378
Converging for 3 roots.
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4122014991 11.2165733630
2 0.4273655337 11.6292077347
3 1.0655227054 28.9943477217
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -108.853379150121469
@@ 8 2 -108.838215115520129
@@ 8 3 -108.200057943764151
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.2166 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9991 %
Double Excitation Contribution : 2.0009 %
||T1||/||T2|| : 6.9985
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 | 7 | | 0.693982 |
| 7 2 | 1 1 | 4 | | -0.693984 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 2 1 2 3 | 8 3 | 76 | 0.007556 |
| 5 4 1 1 | 4 1 2 3 | 10 3 | 78 | -0.007556 |
| 6 3 2 2 | 1 1 1 1 | 19 4 | 121 | -0.009962 |
| 6 3 2 2 | 2 1 1 1 | 20 4 | 122 | 0.010629 |
| 6 3 2 2 | 3 1 1 1 | 21 4 | 123 | 0.009962 |
| 7 3 3 2 | 1 1 1 1 | 22 4 | 124 | -0.010629 |
| 1 3 5 2 | 4 2 1 1 | 28 5 | 164 | 0.012447 |
| 1 3 5 2 | 5 2 1 1 | 29 5 | 165 | 0.008162 |
| 1 3 5 2 | 1 2 2 1 | 30 5 | 166 | -0.018516 |
| 1 3 5 2 | 2 2 2 1 | 31 5 | 167 | 0.015562 |
| 1 3 5 2 | 3 2 2 1 | 32 5 | 168 | 0.014242 |
| 1 3 5 2 | 4 2 2 1 | 33 5 | 169 | -0.021552 |
| 5 2 1 3 | 1 1 1 1 | 1 6 | 171 | 0.013722 |
| 5 2 1 3 | 5 1 1 1 | 5 6 | 175 | -0.015390 |
| 5 2 1 3 | 6 1 1 1 | 6 6 | 176 | 0.006617 |
| 5 2 1 3 | 1 1 2 1 | 7 6 | 177 | 0.013809 |
| 5 2 1 3 | 2 1 2 1 | 8 6 | 178 | -0.007593 |
| 5 2 1 3 | 1 2 1 1 | 1 7 | 205 | -0.006617 |
| 6 2 2 3 | 3 1 1 1 | 21 6 | 191 | -0.012447 |
| 7 2 3 3 | 1 1 1 1 | 22 6 | 192 | -0.008162 |
| 7 2 3 3 | 2 1 1 1 | 23 6 | 193 | -0.014243 |
| 7 2 3 3 | 3 1 1 1 | 24 6 | 194 | 0.021552 |
| 1 2 5 3 | 1 1 1 1 | 25 6 | 195 | 0.018517 |
| 1 2 5 3 | 2 1 1 1 | 26 6 | 196 | -0.015562 |
| 1 2 5 3 | 4 1 1 1 | 28 6 | 198 | -0.013722 |
| 1 2 5 3 | 3 1 2 1 | 32 6 | 202 | -0.013809 |
| 1 2 5 3 | 4 1 2 1 | 33 6 | 203 | 0.007593 |
| 1 2 5 3 | 5 1 2 1 | 34 6 | 204 | 0.015390 |
| 5 8 1 5 | 2 1 1 2 | 2 9 | 274 | 0.010101 |
| 5 8 1 5 | 3 1 1 2 | 3 9 | 275 | -0.008113 |
| 5 8 1 5 | 4 1 1 2 | 4 9 | 276 | -0.010101 |
| 5 8 1 5 | 5 1 1 2 | 5 9 | 277 | 0.008113 |
| 6 3 1 1 | 1 2 1 2 | 1 4 | 367 | 0.021584 |
| 6 3 1 1 | 2 2 1 2 | 2 4 | 368 | 0.006352 |
| 6 3 1 1 | 1 2 2 2 | 4 4 | 370 | 0.021583 |
| 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | 0.010289 |
| 5 3 2 1 | 2 2 1 2 | 11 4 | 377 | 0.006573 |
| 5 3 2 1 | 5 2 1 3 | 14 6 | 420 | 0.008175 |
| 5 3 2 1 | 6 2 1 3 | 15 6 | 421 | 0.014020 |
| 2 3 5 1 | 1 1 1 2 | 17 3 | 363 | -0.008138 |
| 2 3 5 1 | 2 1 1 2 | 18 3 | 364 | -0.009491 |
| 2 3 5 1 | 2 1 2 2 | 20 3 | 366 | 0.010519 |
| 2 3 5 1 | 2 2 1 3 | 18 6 | 424 | 0.014020 |
| 6 1 1 3 | 3 2 3 1 | 9 9 | 475 | -0.011122 |
| 6 1 1 3 | 2 3 2 1 | 5 10 | 491 | -0.005721 |
| 6 1 1 3 | 1 3 3 1 | 7 10 | 493 | -0.009414 |
| 6 1 1 3 | 2 4 2 1 | 5 11 | 511 | -0.006365 |
| 6 1 1 3 | 2 4 3 1 | 8 11 | 514 | -0.006365 |
| 6 1 1 3 | 2 5 1 1 | 2 12 | 528 | 0.006517 |
| 5 1 2 3 | 3 2 1 1 | 12 9 | 478 | -0.011122 |
| 5 1 2 3 | 1 3 1 1 | 10 10 | 496 | -0.009414 |
| 5 1 2 3 | 3 5 1 1 | 12 12 | 538 | 0.021865 |
| 2 1 5 3 | 2 1 2 1 | 20 8 | 466 | -0.006587 |
| 6 7 1 5 | 3 3 2 1 | 6 15 | 592 | -0.021865 |
| 8 7 3 5 | 1 2 1 1 | 16 14 | 582 | -0.006517 |
| 2 7 5 5 | 2 3 1 2 | 18 18 | 664 | -0.010546 |
| 7 2 1 1 | 1 2 1 2 | 1 4 | 727 | -0.006352 |
| 7 2 1 1 | 3 2 1 2 | 3 4 | 729 | 0.021584 |
| 7 2 1 1 | 3 2 2 2 | 6 4 | 732 | -0.021583 |
| 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | -0.010289 |
| 5 2 3 1 | 1 2 1 2 | 11 4 | 737 | -0.006573 |
| 5 2 3 1 | 4 2 1 3 | 14 6 | 780 | -0.008175 |
| 3 2 5 1 | 1 1 1 2 | 17 3 | 723 | 0.008139 |
| 3 2 5 1 | 2 1 1 2 | 18 3 | 724 | 0.009491 |
| 3 2 5 1 | 2 1 2 2 | 20 3 | 726 | -0.010519 |
| 3 2 5 1 | 1 2 1 3 | 17 6 | 783 | 0.014020 |
| 3 2 5 1 | 2 2 2 3 | 20 6 | 786 | -0.014020 |
| 7 1 1 2 | 2 3 3 1 | 8 9 | 834 | 0.006517 |
| 7 1 1 2 | 3 4 3 1 | 9 10 | 855 | -0.011122 |
| 7 1 1 2 | 3 5 1 1 | 3 11 | 869 | 0.005721 |
| 7 1 1 2 | 1 5 3 1 | 7 11 | 873 | -0.009414 |
| 8 1 2 2 | 1 5 1 1 | 10 11 | 876 | 0.009414 |
| 5 1 3 2 | 2 4 1 1 | 12 10 | 858 | 0.011122 |
| 3 1 5 2 | 2 2 2 1 | 20 8 | 826 | 0.006586 |
| 3 1 5 2 | 2 3 1 1 | 18 9 | 844 | 0.021865 |
| 7 4 1 3 | 2 1 2 1 | 5 12 | 891 | -0.006365 |
| 7 4 1 3 | 2 1 3 1 | 8 12 | 894 | 0.006365 |
| 3 4 5 3 | 2 1 2 1 | 20 12 | 906 | 0.006517 |
| 8 6 2 5 | 1 1 1 1 | 10 13 | 916 | 0.021865 |
| 3 6 5 5 | 2 3 1 2 | 18 18 | 1024 | 0.010546 |
| 8 1 1 1 | 1 5 2 2 | 2 10 | 1127 | 0.012447 |
| 8 1 1 1 | 1 1 2 3 | 2 11 | 1138 | 0.012283 |
| 8 1 1 1 | 1 2 1 3 | 1 12 | 1148 | 0.013722 |
| 8 1 1 1 | 1 3 3 3 | 3 13 | 1161 | 0.005983 |
| 7 1 2 1 | 2 5 1 2 | 5 10 | 1130 | -0.010625 |
| 7 1 2 1 | 1 3 1 3 | 4 13 | 1162 | -0.015759 |
| 6 1 3 1 | 1 5 1 2 | 7 10 | 1132 | 0.008162 |
| 6 1 3 1 | 3 1 1 3 | 9 11 | 1145 | 0.007085 |
| 6 1 3 1 | 3 2 1 3 | 9 12 | 1156 | -0.005872 |
| 6 1 3 1 | 2 3 1 3 | 8 13 | 1166 | -0.018845 |
| 6 1 3 1 | 1 4 1 3 | 7 14 | 1176 | -0.011583 |
| 6 1 3 1 | 2 4 1 3 | 8 14 | 1177 | 0.007479 |
| 6 1 3 1 | 3 4 1 3 | 9 14 | 1178 | -0.007015 |
| 4 1 5 1 | 1 5 2 2 | 11 10 | 1136 | 0.018272 |
| 4 1 5 1 | 1 1 1 3 | 10 11 | 1146 | 0.006797 |
| 4 1 5 1 | 1 3 1 3 | 10 13 | 1168 | -0.020426 |
| 8 3 1 3 | 1 2 1 1 | 1 19 | 1225 | 0.008162 |
| 7 3 2 3 | 2 2 1 1 | 5 19 | 1229 | -0.012283 |
| 6 3 3 3 | 1 1 1 1 | 7 18 | 1220 | 0.012447 |
| 6 3 3 3 | 1 2 1 1 | 7 19 | 1231 | -0.018273 |
| 4 3 5 3 | 1 1 1 1 | 10 18 | 1223 | 0.010625 |
| 8 5 1 5 | 1 1 3 1 | 3 20 | 1238 | -0.007085 |
| 8 5 1 5 | 1 2 3 1 | 3 21 | 1249 | 0.005872 |
| 8 5 1 5 | 1 3 2 1 | 2 22 | 1259 | 0.020426 |
| 8 5 1 5 | 1 4 1 1 | 1 23 | 1269 | 0.011582 |
| 8 5 1 5 | 1 4 2 1 | 2 23 | 1270 | -0.007480 |
| 8 5 1 5 | 1 4 3 1 | 3 23 | 1271 | 0.007015 |
| 7 5 2 5 | 1 1 1 1 | 4 20 | 1239 | -0.006797 |
| 7 5 2 5 | 3 1 1 1 | 6 20 | 1241 | 0.013722 |
| 7 5 2 5 | 1 3 1 1 | 4 22 | 1261 | 0.018845 |
| 6 5 3 5 | 2 2 1 1 | 8 21 | 1254 | -0.005983 |
| 6 5 3 5 | 3 2 1 1 | 9 21 | 1255 | 0.015759 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9902
Printed all single excitations greater than 0.197989
Printed all double excitations greater than 0.005658
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.6292 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7978 %
Double Excitation Contribution : 3.2022 %
||T1||/||T2|| : 5.4980
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 | 7 | | 0.690761 |
| 7 2 | 1 1 | 4 | | 0.690762 |
+-----------------------------------------------------------------------------+
| 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | 0.043142 |
| 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | 0.063528 |
| 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | 0.043142 |
| 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | 0.063528 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.196772
Printed all double excitations greater than 0.035790
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.9943 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0215 %
Double Excitation Contribution : 99.9785 %
||T1||/||T2|| : 0.0147
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 | 7 | | 0.009727 |
| 6 3 | 2 1 | 8 | | -0.003569 |
| 7 2 | 1 1 | 4 | | -0.009727 |
| 7 2 | 2 1 | 5 | | 0.003569 |
+-----------------------------------------------------------------------------+
| 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | 0.683905 |
| 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | -0.683903 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9673
Printed all single excitations greater than 0.002931
Printed all double excitations greater than 0.199979
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2745
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 0.3687416584 10.0339709401
2 0.4025592684 10.9541949187
3 0.8857140773 24.1015060582
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -108.896838990819305
@@ 8 2 -108.863021380824009
@@ 8 3 -108.379866571865392
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.0340 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4792 %
Double Excitation Contribution (+/-): 0.0845 % / 0.4363 %
||T1||/||T2|| : 13.8211
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 | 7 | | 0.697244 |
| 7 2 | 1 1 | 4 | | 0.697246 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 2 1 2 3 | 8 3 | (-) 76 | -0.004067 |
| 5 4 1 1 | 4 1 2 3 | 10 3 | (-) 78 | -0.004067 |
| 7 4 3 1 | 3 1 1 2 | 24 2 | (-) 58 | -0.003064 |
| 1 4 5 1 | 2 1 1 2 | 26 2 | (-) 60 | -0.003064 |
| 6 3 2 2 | 1 1 1 1 | 19 4 | (-) 121 | 0.005222 |
| 6 3 2 2 | 2 1 1 1 | 20 4 | (-) 122 | -0.005514 |
| 6 3 2 2 | 3 1 1 1 | 21 4 | (-) 123 | 0.005222 |
| 7 3 3 2 | 1 1 1 1 | 22 4 | (-) 124 | -0.005514 |
| 1 3 5 2 | 4 2 1 1 | 28 5 | (+) 164 | -0.003393 |
| 1 3 5 2 | 1 2 2 1 | 30 5 | (-) 166 | 0.006061 |
| 1 3 5 2 | 2 2 2 1 | 31 5 | (-) 167 | -0.006833 |
| 1 3 5 2 | 3 2 2 1 | 32 5 | (-) 168 | 0.009426 |
| 1 3 5 2 | 4 2 2 1 | 33 5 | (-) 169 | -0.008728 |
| 5 2 1 3 | 5 1 1 1 | 5 6 | (-) 175 | 0.004226 |
| 5 2 1 3 | 6 1 1 1 | 6 6 | (-) 176 | -0.003026 |
| 5 2 1 3 | 1 1 2 1 | 7 6 | (-) 177 | 0.007382 |
| 5 2 1 3 | 2 1 2 1 | 8 6 | (-) 178 | -0.003651 |
| 5 2 1 3 | 1 2 1 1 | 1 7 | (-) 205 | -0.003026 |
| 6 2 2 3 | 3 1 1 1 | 21 6 | (+) 191 | -0.003393 |
| 7 2 3 3 | 2 1 1 1 | 23 6 | (+) 193 | 0.005732 |
| 7 2 3 3 | 2 1 1 1 | 23 6 | (-) 193 | 0.009427 |
| 7 2 3 3 | 3 1 1 1 | 24 6 | (+) 194 | -0.003783 |
| 7 2 3 3 | 3 1 1 1 | 24 6 | (-) 194 | -0.008728 |
| 1 2 5 3 | 1 1 1 1 | 25 6 | (-) 195 | 0.006061 |
| 1 2 5 3 | 2 1 1 1 | 26 6 | (-) 196 | -0.006833 |
| 1 2 5 3 | 3 1 2 1 | 32 6 | (+) 202 | -0.002939 |
| 1 2 5 3 | 3 1 2 1 | 32 6 | (-) 202 | 0.007382 |
| 1 2 5 3 | 4 1 2 1 | 33 6 | (-) 203 | -0.003651 |
| 1 2 5 3 | 5 1 2 1 | 34 6 | (-) 204 | 0.004227 |
| 5 8 1 5 | 2 1 1 2 | 2 9 | (-) 274 | -0.005268 |
| 5 8 1 5 | 3 1 1 2 | 3 9 | (-) 275 | 0.004204 |
| 5 8 1 5 | 4 1 1 2 | 4 9 | (-) 276 | -0.005268 |
| 5 8 1 5 | 5 1 1 2 | 5 9 | (-) 277 | 0.004204 |
| 6 3 1 1 | 1 2 1 2 | 1 4 | (-) 367 | -0.011084 |
| 6 3 1 1 | 2 2 1 2 | 2 4 | (-) 368 | -0.003216 |
| 6 3 1 1 | 1 2 2 2 | 4 4 | (-) 370 | -0.004128 |
| 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 371 | 0.003668 |
| 5 3 2 1 | 1 2 1 2 | 10 4 | (-) 376 | -0.005353 |
| 5 3 2 1 | 2 2 1 2 | 11 4 | (-) 377 | -0.003248 |
| 5 3 2 1 | 3 2 1 3 | 12 6 | (+) 418 | -0.003654 |
| 5 3 2 1 | 5 2 1 3 | 14 6 | (-) 420 | -0.004089 |
| 5 3 2 1 | 6 2 1 3 | 15 6 | (-) 421 | -0.006976 |
| 8 3 3 1 | 1 2 1 3 | 16 6 | (-) 422 | -0.003464 |
| 2 3 5 1 | 1 1 1 2 | 17 3 | (-) 363 | 0.004134 |
| 2 3 5 1 | 2 1 1 2 | 18 3 | (-) 364 | 0.004628 |
| 2 3 5 1 | 2 1 2 2 | 20 3 | (-) 366 | -0.005414 |
| 2 3 5 1 | 1 2 1 3 | 17 6 | (-) 423 | 0.004036 |
| 2 3 5 1 | 1 2 2 3 | 19 6 | (-) 425 | 0.003231 |
| 5 4 2 2 | 6 1 1 1 | 15 7 | (-) 441 | 0.002979 |
| 6 1 1 3 | 3 3 2 1 | 6 10 | (+) 492 | 0.005998 |
| 6 1 1 3 | 2 4 3 1 | 8 11 | (-) 514 | -0.003211 |
| 6 1 1 3 | 2 5 1 1 | 2 12 | (-) 528 | 0.003436 |
| 6 1 1 3 | 3 5 1 1 | 3 12 | (-) 529 | 0.004142 |
| 5 1 2 3 | 3 2 1 1 | 12 9 | (-) 478 | -0.005539 |
| 5 1 2 3 | 1 3 1 1 | 10 10 | (-) 496 | -0.004622 |
| 5 1 2 3 | 5 4 1 1 | 14 11 | (-) 520 | -0.004991 |
| 5 1 2 3 | 3 5 1 1 | 12 12 | (+) 538 | -0.004134 |
| 8 1 3 3 | 1 3 1 1 | 16 10 | (+) 502 | 0.003691 |
| 8 1 3 3 | 1 3 1 1 | 16 10 | (-) 502 | -0.005733 |
| 2 1 5 3 | 2 1 2 1 | 20 8 | (-) 466 | 0.003137 |
| 2 1 5 3 | 2 2 1 1 | 18 9 | (+) 484 | 0.002999 |
| 2 1 5 3 | 2 2 1 1 | 18 9 | (-) 484 | -0.012490 |
| 2 1 5 3 | 1 2 2 1 | 19 9 | (+) 485 | -0.003479 |
| 2 1 5 3 | 1 2 2 1 | 19 9 | (-) 485 | -0.004271 |
| 2 1 5 3 | 1 3 1 1 | 17 10 | (+) 503 | 0.002954 |
| 6 7 1 5 | 3 3 2 1 | 6 15 | (-) 592 | 0.010638 |
| 8 7 3 5 | 1 2 1 1 | 16 14 | (-) 582 | 0.003087 |
| 2 7 5 5 | 2 2 2 1 | 20 14 | (-) 586 | 0.003774 |
| 2 7 5 5 | 2 3 1 2 | 18 18 | (-) 664 | 0.004987 |
| 7 2 1 1 | 1 2 1 2 | 1 4 | (-) 727 | -0.003216 |
| 7 2 1 1 | 3 2 1 2 | 3 4 | (-) 729 | 0.004128 |
| 7 2 1 1 | 1 2 2 2 | 4 4 | (-) 730 | 0.003668 |
| 7 2 1 1 | 3 2 2 2 | 6 4 | (-) 732 | -0.011084 |
| 8 2 2 1 | 1 2 1 2 | 10 4 | (-) 736 | -0.005353 |
| 5 2 3 1 | 1 2 1 2 | 11 4 | (-) 737 | -0.003248 |
| 5 2 3 1 | 2 2 1 3 | 12 6 | (+) 778 | -0.003654 |
| 5 2 3 1 | 4 2 1 3 | 14 6 | (-) 780 | -0.004089 |
| 5 2 3 1 | 5 2 1 3 | 15 6 | (-) 781 | -0.003463 |
| 5 2 3 1 | 6 2 1 3 | 16 6 | (-) 782 | 0.004037 |
| 3 2 5 1 | 1 1 1 2 | 17 3 | (-) 723 | 0.004134 |
| 3 2 5 1 | 2 1 1 2 | 18 3 | (-) 724 | 0.004628 |
| 3 2 5 1 | 2 1 2 2 | 20 3 | (-) 726 | -0.005414 |
| 3 2 5 1 | 2 2 1 3 | 18 6 | (-) 784 | 0.003231 |
| 3 2 5 1 | 2 2 2 3 | 20 6 | (-) 786 | -0.006976 |
| 7 1 1 2 | 2 3 3 1 | 8 9 | (-) 834 | 0.003086 |
| 7 1 1 2 | 3 4 3 1 | 9 10 | (-) 855 | 0.005539 |
| 7 1 1 2 | 1 5 2 1 | 4 11 | (+) 870 | 0.005998 |
| 7 1 1 2 | 1 5 3 1 | 7 11 | (-) 873 | 0.004622 |
| 5 1 3 2 | 4 1 1 1 | 14 7 | (-) 800 | 0.002979 |
| 5 1 3 2 | 1 3 1 1 | 11 9 | (-) 837 | -0.003774 |
| 5 1 3 2 | 6 4 1 1 | 16 10 | (+) 862 | 0.003000 |
| 5 1 3 2 | 6 4 1 1 | 16 10 | (-) 862 | -0.012488 |
| 5 1 3 2 | 4 5 1 1 | 14 11 | (+) 880 | 0.003691 |
| 5 1 3 2 | 4 5 1 1 | 14 11 | (-) 880 | -0.005732 |
| 5 1 3 2 | 5 5 1 1 | 15 11 | (+) 881 | 0.002954 |
| 3 1 5 2 | 2 2 2 1 | 20 8 | (-) 826 | 0.003137 |
| 3 1 5 2 | 2 3 1 1 | 18 9 | (-) 844 | 0.010638 |
| 3 1 5 2 | 1 4 1 1 | 17 10 | (+) 863 | -0.003478 |
| 3 1 5 2 | 1 4 1 1 | 17 10 | (-) 863 | -0.004270 |
| 7 4 1 3 | 2 1 2 1 | 5 12 | (-) 891 | 0.003211 |
| 5 4 3 3 | 2 1 1 1 | 12 12 | (-) 898 | -0.004991 |
| 3 4 5 3 | 2 1 2 1 | 20 12 | (-) 906 | -0.003436 |
| 7 6 1 5 | 3 1 2 1 | 6 13 | (-) 912 | -0.004142 |
| 8 6 2 5 | 1 1 1 1 | 10 13 | (+) 916 | 0.004134 |
| 3 6 5 5 | 2 3 1 2 | 18 18 | (-) 1024 | 0.004987 |
| 8 1 1 1 | 1 5 2 2 | 2 10 | (+) 1127 | 0.004687 |
| 8 1 1 1 | 1 5 2 2 | 2 10 | (-) 1127 | 0.006434 |
| 8 1 1 1 | 1 1 2 3 | 2 11 | (-) 1138 | 0.005575 |
| 8 1 1 1 | 1 2 1 3 | 1 12 | (-) 1148 | 0.006798 |
| 8 1 1 1 | 1 3 3 3 | 3 13 | (+) 1161 | -0.003183 |
| 8 1 1 1 | 1 3 3 3 | 3 13 | (-) 1161 | 0.003040 |
| 7 1 2 1 | 2 5 1 2 | 5 10 | (-) 1130 | -0.005013 |
| 7 1 2 1 | 1 3 1 3 | 4 13 | (+) 1162 | 0.005299 |
| 7 1 2 1 | 1 3 1 3 | 4 13 | (-) 1162 | -0.008001 |
| 6 1 3 1 | 1 5 1 2 | 7 10 | (+) 1132 | 0.003134 |
| 6 1 3 1 | 1 5 1 2 | 7 10 | (-) 1132 | 0.004044 |
| 6 1 3 1 | 3 1 1 3 | 9 11 | (-) 1145 | 0.003260 |
| 6 1 3 1 | 3 2 1 3 | 9 12 | (-) 1156 | -0.002944 |
| 6 1 3 1 | 2 3 1 3 | 8 13 | (-) 1166 | -0.006337 |
| 6 1 3 1 | 1 4 1 3 | 7 14 | (-) 1176 | -0.005791 |
| 6 1 3 1 | 2 4 1 3 | 8 14 | (-) 1177 | 0.003984 |
| 6 1 3 1 | 3 4 1 3 | 9 14 | (-) 1178 | -0.003480 |
| 4 1 5 1 | 1 4 2 2 | 11 9 | (+) 1125 | -0.004182 |
| 4 1 5 1 | 1 5 1 2 | 10 10 | (-) 1135 | 0.003955 |
| 4 1 5 1 | 1 5 2 2 | 11 10 | (-) 1136 | 0.006319 |
| 4 1 5 1 | 1 1 1 3 | 10 11 | (-) 1146 | 0.003653 |
| 4 1 5 1 | 1 3 1 3 | 10 13 | (-) 1168 | -0.010038 |
| 8 3 1 3 | 1 2 1 1 | 1 19 | (+) 1225 | -0.003133 |
| 8 3 1 3 | 1 2 1 1 | 1 19 | (-) 1225 | -0.004044 |
| 7 3 2 3 | 2 1 1 1 | 5 18 | (+) 1218 | -0.004182 |
| 7 3 2 3 | 1 2 1 1 | 4 19 | (+) 1228 | -0.005732 |
| 7 3 2 3 | 2 2 1 1 | 5 19 | (+) 1229 | 0.003783 |
| 7 3 2 3 | 2 2 1 1 | 5 19 | (-) 1229 | 0.005575 |
| 7 3 2 3 | 3 2 1 1 | 6 19 | (-) 1230 | 0.003954 |
| 6 3 3 3 | 1 1 1 1 | 7 18 | (+) 1220 | -0.004687 |
| 6 3 3 3 | 1 1 1 1 | 7 18 | (-) 1220 | -0.006434 |
| 6 3 3 3 | 1 2 1 1 | 7 19 | (-) 1231 | 0.006319 |
| 4 3 5 3 | 1 1 1 1 | 10 18 | (-) 1223 | -0.005012 |
| 8 5 1 5 | 1 1 3 1 | 3 20 | (-) 1238 | 0.003259 |
| 8 5 1 5 | 1 2 3 1 | 3 21 | (-) 1249 | -0.002944 |
| 8 5 1 5 | 1 3 2 1 | 2 22 | (+) 1259 | 0.002939 |
| 8 5 1 5 | 1 3 2 1 | 2 22 | (-) 1259 | -0.010038 |
| 8 5 1 5 | 1 4 1 1 | 1 23 | (-) 1269 | -0.005791 |
| 8 5 1 5 | 1 4 2 1 | 2 23 | (-) 1270 | 0.003984 |
| 8 5 1 5 | 1 4 3 1 | 3 23 | (-) 1271 | -0.003480 |
| 7 5 2 5 | 1 1 1 1 | 4 20 | (-) 1239 | 0.003653 |
| 7 5 2 5 | 3 1 1 1 | 6 20 | (-) 1241 | -0.006798 |
| 7 5 2 5 | 1 3 1 1 | 4 22 | (-) 1261 | -0.006337 |
| 6 5 3 5 | 2 2 1 1 | 8 21 | (+) 1254 | -0.003183 |
| 6 5 3 5 | 2 2 1 1 | 8 21 | (-) 1254 | 0.003040 |
| 6 5 3 5 | 3 2 1 1 | 9 21 | (+) 1255 | 0.005299 |
| 6 5 3 5 | 3 2 1 1 | 9 21 | (-) 1255 | -0.008001 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9882
Printed all single excitations greater than 0.199479
Printed all double excitations greater than 0.002887
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.9542 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0934 %
Double Excitation Contribution (+/-): 0.1067 % / 0.7999 %
||T1||/||T2|| : 10.4549
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 | 7 | | 0.697652 |
| 7 2 | 1 1 | 4 | | -0.697652 |
+-----------------------------------------------------------------------------+
| 5 3 2 1 | 1 2 1 2 | 10 4 | (-) 376 | -0.021853 |
| 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | -0.032106 |
| 8 2 2 1 | 1 2 1 2 | 10 4 | (-) 736 | 0.021853 |
| 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | 0.032106 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9882
Printed all single excitations greater than 0.199091
Printed all double excitations greater than 0.019043
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.1015 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.4754 %
Double Excitation Contribution (+/-): 0.3647 % / 98.1599 %
||T1||/||T2|| : 0.1224
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 5 | 1 2 | 11 | | -0.071445 |
| 8 1 | 1 3 | 3 | | 0.098083 |
+-----------------------------------------------------------------------------+
| 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | 0.689188 |
| 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | 0.689187 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9822
Printed all single excitations greater than 0.024293
Printed all double excitations greater than 0.198519
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 31
Number of t2 amplitudes : 1964
Total number of amplitudes in ccsd : 1995
Iter. 1: Coupled cluster RSTAR energy : -109.2655806491878110
Iter. 1: Coupled cluster CC3 energy : -109.2776326194575205
Iter. 2: Coupled cluster CC3 energy : -109.2767538864876400
Iter. 3: Coupled cluster CC3 energy : -109.2771430918634366
Iter. 4: Coupled cluster CC3 energy : -109.2771631499233393
Iter. 5: Coupled cluster CC3 energy : -109.2771661345590815
Iter. 6: Coupled cluster CC3 energy : -109.2771687624386630
Iter. 7: Coupled cluster CC3 energy : -109.2771694999234882
Iter. 8: Coupled cluster CC3 energy : -109.2771696790177032
Iter. 9: Coupled cluster CC3 energy : -109.2771696904288774
Iter. 10: Coupled cluster CC3 energy : -109.2771696941368162
CC3 energy converged to within 0.10D-07 is -109.277169694137
Final 2-norm of the CC vector function: 8.54032727D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -108.9547361497
Total RSTAR energy: -109.2655806492
Total CC3 energy: -109.2771696941
+--------------------------------------------+
! 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: 1995
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.949720
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7364714905 20.0404086888
2 0.7426976960 20.2098323579
3 0.7715408626 20.9946948472
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.540698203596094
@@ 1 2 -108.534471998130343
@@ 1 3 -108.505628831489105
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.0404 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.8977 %
Double Excitation Contribution : 99.1023 %
||T1||/||T2|| : 0.0952
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 12 | | -0.030716 |
| 2 2 | 1 1 | 16 | | 0.052336 |
| 2 2 | 2 1 | 17 | | -0.020662 |
| 3 3 | 1 1 | 18 | | 0.052336 |
| 3 3 | 2 1 | 19 | | -0.020662 |
| 5 5 | 1 2 | 26 | | -0.039547 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 19 19 | 1073 | 0.368884 |
| 7 7 3 3 | 1 1 1 1 | 22 22 | 1136 | 0.368884 |
| 6 7 3 2 | 1 1 1 1 | 7 4 | 1923 | 0.778510 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9418
Printed all single excitations greater than 0.018949
Printed all double excitations greater than 0.199100
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.2098 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4020 %
Double Excitation Contribution : 99.5980 %
||T1||/||T2|| : 0.0635
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 3 3 | 13 | | 0.056824 |
| 5 5 | 4 2 | 29 | | -0.026785 |
+-----------------------------------------------------------------------------+
| 6 6 5 5 | 1 1 2 2 | 16 16 | 632 | -0.247352 |
| 7 7 5 5 | 1 1 2 2 | 16 16 | 803 | 0.247360 |
| 6 6 1 1 | 1 1 3 3 | 7 7 | 1506 | 0.633750 |
| 7 7 1 1 | 1 1 3 3 | 7 7 | 1716 | -0.633769 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9642
Printed all single excitations greater than 0.012681
Printed all double excitations greater than 0.199598
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.9947 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.9283 %
Double Excitation Contribution : 98.0717 %
||T1||/||T2|| : 0.1402
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 12 | | 0.060968 |
| 5 5 | 1 2 | 26 | | -0.119015 |
+-----------------------------------------------------------------------------+
| 6 6 5 5 | 1 1 2 2 | 16 16 | 632 | -0.249744 |
| 7 7 5 5 | 1 1 2 2 | 16 16 | 803 | -0.249744 |
| 6 6 1 1 | 1 1 3 3 | 7 7 | 1506 | 0.619636 |
| 7 7 1 1 | 1 1 3 3 | 7 7 | 1716 | 0.619637 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9542
Printed all single excitations greater than 0.027772
Printed all double excitations greater than 0.198062
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= 0.771541
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.740535 20.150995
2 0.748308 20.362499
3 0.776683 21.134624
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= 0.776683
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.740430 20.148134
2 0.748156 20.358350
3 0.776543 21.130805
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= 0.776543
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.740433 20.148211
2 0.748160 20.358459
3 0.776546 21.130904
Converged root to diff. -0.000004 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -108.500623239746588
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.1482 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.9285 %
Double Excitation Contribution : 99.0715 %
||T1||/||T2|| : 0.0968
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 12 | | -0.030367 |
| 2 2 | 1 1 | 16 | | 0.053028 |
| 2 2 | 2 1 | 17 | | -0.020789 |
| 3 3 | 1 1 | 18 | | 0.053028 |
| 3 3 | 2 1 | 19 | | -0.020789 |
| 5 5 | 1 2 | 26 | | -0.041465 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 19 19 | 1073 | 0.368927 |
| 7 7 3 3 | 1 1 1 1 | 22 22 | 1136 | 0.368927 |
| 6 7 3 2 | 1 1 1 1 | 7 4 | 1923 | 0.778974 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9424
Printed all single excitations greater than 0.019272
Printed all double excitations greater than 0.199069
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.3585 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4105 %
Double Excitation Contribution : 99.5895 %
||T1||/||T2|| : 0.0642
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 3 3 | 13 | | 0.057242 |
| 5 5 | 4 2 | 29 | | -0.027406 |
+-----------------------------------------------------------------------------+
| 6 6 5 5 | 1 1 2 2 | 16 16 | 632 | -0.251998 |
| 7 7 5 5 | 1 1 2 2 | 16 16 | 803 | 0.251998 |
| 6 6 1 1 | 1 1 3 3 | 7 7 | 1506 | 0.631998 |
| 7 7 1 1 | 1 1 3 3 | 7 7 | 1716 | -0.631998 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9643
Printed all single excitations greater than 0.012815
Printed all double excitations greater than 0.199589
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.1309 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.0890 %
Double Excitation Contribution : 97.9110 %
||T1||/||T2|| : 0.1461
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 12 | | 0.063406 |
| 5 5 | 1 2 | 26 | | -0.124107 |
+-----------------------------------------------------------------------------+
| 6 6 5 5 | 1 1 2 2 | 16 16 | 632 | -0.254047 |
| 7 7 5 5 | 1 1 2 2 | 16 16 | 803 | -0.254047 |
| 6 6 1 1 | 1 1 3 3 | 7 7 | 1506 | 0.618832 |
| 7 7 1 1 | 1 1 3 3 | 7 7 | 1716 | 0.618832 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9562
Printed all single excitations greater than 0.028907
Printed all double excitations greater than 0.197900
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= 0.748160
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.741037 20.164633
2 0.748990 20.381055
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= 0.748990
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.741020 20.164187
2 0.748967 20.380421
Converged root to diff. 0.000023 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -108.528202963748484
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.1642 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.9328 %
Double Excitation Contribution : 99.0672 %
||T1||/||T2|| : 0.0970
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 12 | | -0.030339 |
| 2 2 | 1 1 | 16 | | 0.053122 |
| 2 2 | 2 1 | 17 | | -0.020799 |
| 3 3 | 1 1 | 18 | | 0.053122 |
| 3 3 | 2 1 | 19 | | -0.020799 |
| 5 5 | 1 2 | 26 | | -0.041714 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 19 19 | 1073 | 0.368895 |
| 7 7 3 3 | 1 1 1 1 | 22 22 | 1136 | 0.368895 |
| 6 7 3 2 | 1 1 1 1 | 7 4 | 1923 | 0.779050 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9425
Printed all single excitations greater than 0.019316
Printed all double excitations greater than 0.199065
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.3804 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4119 %
Double Excitation Contribution : 99.5881 %
||T1||/||T2|| : 0.0643
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 3 3 | 13 | | 0.057314 |
| 5 5 | 4 2 | 29 | | -0.027486 |
+-----------------------------------------------------------------------------+
| 6 6 5 5 | 1 1 2 2 | 16 16 | 632 | -0.252590 |
| 7 7 5 5 | 1 1 2 2 | 16 16 | 803 | 0.252590 |
| 6 6 1 1 | 1 1 3 3 | 7 7 | 1506 | 0.631762 |
| 7 7 1 1 | 1 1 3 3 | 7 7 | 1716 | -0.631762 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9643
Printed all single excitations greater than 0.012835
Printed all double excitations greater than 0.199588
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.741020
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.741186 20.168704
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.741186
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.741183 20.168615
Converged root to diff. 0.000003 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -108.535986697129360
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.1686 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.9331 %
Double Excitation Contribution : 99.0669 %
||T1||/||T2|| : 0.0971
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 12 | | -0.030341 |
| 2 2 | 1 1 | 16 | | 0.053131 |
| 2 2 | 2 1 | 17 | | -0.020807 |
| 3 3 | 1 1 | 18 | | 0.053131 |
| 3 3 | 2 1 | 19 | | -0.020807 |
| 5 5 | 1 2 | 26 | | -0.041724 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 19 19 | 1073 | 0.368909 |
| 7 7 3 3 | 1 1 1 1 | 22 22 | 1136 | 0.368909 |
| 6 7 3 2 | 1 1 1 1 | 7 4 | 1923 | 0.779033 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9425
Printed all single excitations greater than 0.019319
Printed all double excitations greater than 0.199065
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3959
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.962746
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7411410641 20.1674742490
2 0.8754742319 23.8228656901
3 0.9122731713 24.8242157696
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.536028630038345
@@ 1 2 -108.401695462238919
@@ 1 3 -108.364896522804116
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.1675 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3845 %
Double Excitation Contribution (+/-): 0.0614 % / 99.5541 %
||T1||/||T2|| : 0.0621
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 | | -0.042145 |
| 3 3 | 1 1 | 18 | | 0.042145 |
+-----------------------------------------------------------------------------+
| 6 7 3 2 | 1 1 1 1 | 7 4 | (-) 1923 | -0.971299 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9731
Printed all single excitations greater than 0.012402
Printed all double excitations greater than 0.199615
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.8229 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8634 %
Double Excitation Contribution (+/-): 0.2789 % / 1.8577 %
||T1||/||T2|| : 6.7678
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 11 | | -0.347750 |
| 1 1 | 2 3 | 12 | | 0.348992 |
| 5 5 | 1 2 | 26 | | 0.835519 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | 0.049632 |
| 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | 0.049632 |
| 7 6 3 2 | 1 1 1 1 | 22 19 | (+) 1133 | 0.033010 |
| 5 6 2 1 | 1 1 1 3 | 10 7 | (-) 1530 | -0.055915 |
| 5 7 3 1 | 1 1 1 3 | 11 7 | (-) 1750 | -0.055915 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.197852
Printed all double excitations greater than 0.029234
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.8242 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 22.8454 %
Double Excitation Contribution (+/-): 74.5894 % / 2.5652 %
||T1||/||T2|| : 0.5441
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 11 | | -0.144791 |
| 2 2 | 1 1 | 16 | | -0.290154 |
| 3 3 | 1 1 | 18 | | -0.290154 |
| 5 5 | 1 2 | 26 | | 0.167038 |
+-----------------------------------------------------------------------------+
| 7 6 3 2 | 1 1 1 1 | 22 19 | (+) 1133 | -0.845171 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9652
Printed all single excitations greater than 0.095594
Printed all double excitations greater than 0.175675
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.912273
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.742275 20.198340
2 0.875559 23.825183
3 0.913617 24.860782
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.913617
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.742246 20.197532
2 0.875559 23.825185
3 0.913585 24.859907
Converged root to diff. 0.000032 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -108.363584889833461
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.1975 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3878 %
Double Excitation Contribution (+/-): 0.0614 % / 99.5508 %
||T1||/||T2|| : 0.0624
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 | | -0.042338 |
| 3 3 | 1 1 | 18 | | 0.042338 |
+-----------------------------------------------------------------------------+
| 6 7 3 2 | 1 1 1 1 | 7 4 | (-) 1923 | -0.971229 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9731
Printed all single excitations greater than 0.012455
Printed all double excitations greater than 0.199612
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.8252 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8827 %
Double Excitation Contribution (+/-): 0.2699 % / 1.8473 %
||T1||/||T2|| : 6.7993
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 11 | | -0.347724 |
| 1 1 | 2 3 | 12 | | 0.348978 |
| 5 5 | 1 2 | 26 | | 0.835728 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | 0.049439 |
| 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | 0.049439 |
| 7 6 3 2 | 1 1 1 1 | 22 19 | (+) 1133 | 0.031692 |
| 5 6 2 1 | 1 1 1 3 | 10 7 | (-) 1530 | -0.055692 |
| 5 7 3 1 | 1 1 1 3 | 11 7 | (-) 1750 | -0.055692 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.197871
Printed all double excitations greater than 0.029102
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.8599 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 23.5985 %
Double Excitation Contribution (+/-): 73.8605 % / 2.5411 %
||T1||/||T2|| : 0.5558
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 11 | | -0.146757 |
| 2 2 | 1 1 | 16 | | -0.297098 |
| 3 3 | 1 1 | 18 | | -0.297098 |
| 5 5 | 1 2 | 26 | | 0.163488 |
+-----------------------------------------------------------------------------+
| 7 6 3 2 | 1 1 1 1 | 22 19 | (+) 1133 | -0.840946 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9654
Printed all single excitations greater than 0.097157
Printed all double excitations greater than 0.174816
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.875559
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.743079 20.220214
2 0.875627 23.827024
Converged root to diff. -0.000068 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -108.401542663086715
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.2202 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3904 %
Double Excitation Contribution (+/-): 0.0613 % / 99.5483 %
||T1||/||T2|| : 0.0626
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 | | -0.042490 |
| 3 3 | 1 1 | 18 | | 0.042490 |
+-----------------------------------------------------------------------------+
| 6 7 3 2 | 1 1 1 1 | 7 4 | (-) 1923 | -0.971180 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9730
Printed all single excitations greater than 0.012497
Printed all double excitations greater than 0.199609
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.8270 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8963 %
Double Excitation Contribution (+/-): 0.2656 % / 1.8381 %
||T1||/||T2|| : 6.8217
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 11 | | -0.347772 |
| 1 1 | 2 3 | 12 | | 0.349092 |
| 5 5 | 1 2 | 26 | | 0.835760 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | 0.049299 |
| 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | 0.049299 |
| 7 6 3 2 | 1 1 1 1 | 22 19 | (+) 1133 | 0.031032 |
| 5 6 2 1 | 1 1 1 3 | 10 7 | (-) 1530 | -0.055472 |
| 5 7 3 1 | 1 1 1 3 | 11 7 | (-) 1750 | -0.055472 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.197885
Printed all double excitations greater than 0.029008
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.743079
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.745841 20.295366
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.745841
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.745786 20.293861
Converged root to diff. 0.000055 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -108.531384003971809
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.2939 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3995 %
Double Excitation Contribution (+/-): 0.0613 % / 99.5392 %
||T1||/||T2|| : 0.0633
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 | | -0.043015 |
| 3 3 | 1 1 | 18 | | 0.043015 |
+-----------------------------------------------------------------------------+
| 6 7 3 2 | 1 1 1 1 | 7 4 | (-) 1923 | -0.971014 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9729
Printed all single excitations greater than 0.012641
Printed all double excitations greater than 0.199600
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1638
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.938405
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5190113642 14.1230176396
2 0.7793012282 21.2058651347
3 0.8474396244 23.0600052132
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.758158329974151
@@ 2 2 -108.497868465979806
@@ 2 3 -108.429730069778373
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.1230 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 79.3850 %
Double Excitation Contribution : 20.6150 %
||T1||/||T2|| : 1.9624
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 16 | | 0.882431 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.331839 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.181944 |
| 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | 0.158237 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9731
Printed all single excitations greater than 0.178197
Printed all double excitations greater than 0.090807
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.2059 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 11.3158 %
Double Excitation Contribution : 88.6842 %
||T1||/||T2|| : 0.3572
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 | | -0.077502 |
| 6 5 | 1 2 | 16 | | 0.323316 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | -0.540260 |
| 8 7 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.221327 |
| 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | -0.699215 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9697
Printed all single excitations greater than 0.067278
Printed all double excitations greater than 0.188345
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.0600 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.3513 %
Double Excitation Contribution : 98.6487 %
||T1||/||T2|| : 0.1170
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 | | -0.034883 |
| 2 1 | 1 3 | 5 | | -0.065997 |
| 6 5 | 1 2 | 16 | | 0.084493 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | -0.444145 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.222665 |
| 8 7 1 1 | 1 1 1 3 | 1 7 | 1467 | -0.821714 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9668
Printed all single excitations greater than 0.023249
Printed all double excitations greater than 0.198644
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.847440
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.519349 14.132214
2 0.782167 21.283843
3 0.850149 23.133721
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.850149
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.519340 14.131969
2 0.782094 21.281862
3 0.850071 23.131598
Converged root to diff. 0.000078 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -108.427099077426092
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.1320 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 79.6825 %
Double Excitation Contribution : 20.3175 %
||T1||/||T2|| : 1.9804
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 16 | | 0.884115 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.329136 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.180390 |
| 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | 0.156742 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9732
Printed all single excitations greater than 0.178530
Printed all double excitations greater than 0.090150
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.2819 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 11.1336 %
Double Excitation Contribution : 88.8664 %
||T1||/||T2|| : 0.3540
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 | | -0.078715 |
| 6 5 | 1 2 | 16 | | 0.320228 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | -0.542692 |
| 8 7 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.220578 |
| 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | -0.698462 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9694
Printed all single excitations greater than 0.066734
Printed all double excitations greater than 0.188538
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.1316 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.3789 %
Double Excitation Contribution : 98.6211 %
||T1||/||T2|| : 0.1182
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 | | -0.035833 |
| 2 1 | 1 3 | 5 | | -0.067497 |
| 6 5 | 1 2 | 16 | | 0.084483 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | -0.444325 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.222096 |
| 8 7 1 1 | 1 1 1 3 | 1 7 | 1467 | -0.821416 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9667
Printed all single excitations greater than 0.023486
Printed all double excitations greater than 0.198616
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.782094
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.519582 14.138551
2 0.784120 21.337004
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.784120
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.519576 14.138377
2 0.784068 21.335579
Converged root to diff. 0.000052 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -108.493101584279628
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.1384 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 79.8869 %
Double Excitation Contribution : 20.1131 %
||T1||/||T2|| : 1.9930
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 16 | | 0.885270 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.327271 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.179345 |
| 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | 0.155654 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9732
Printed all single excitations greater than 0.178759
Printed all double excitations greater than 0.089695
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.3356 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 11.0083 %
Double Excitation Contribution : 88.9917 %
||T1||/||T2|| : 0.3517
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 | | -0.079582 |
| 6 5 | 1 2 | 16 | | 0.318072 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | -0.544244 |
| 8 7 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.220210 |
| 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | -0.697985 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9692
Printed all single excitations greater than 0.066357
Printed all double excitations greater than 0.188671
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.519576
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.520442 14.161949
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.520442
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.520440 14.161883
Converged root to diff. 0.000002 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -108.756730047139982
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.1619 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 80.5892 %
Double Excitation Contribution : 19.4108 %
||T1||/||T2|| : 2.0376
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 16 | | 0.889225 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.320740 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.175768 |
| 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | 0.151895 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9734
Printed all single excitations greater than 0.179543
Printed all double excitations greater than 0.088115
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3258
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.867095
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4325011896 11.7689560408
2 0.7024426639 19.1144372121
3 0.7637406263 20.7824396194
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.844668504561199
@@ 2 2 -108.574727030262764
@@ 2 3 -108.513429067823381
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.7690 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4193 %
Double Excitation Contribution (+/-): 0.2921 % / 2.2886 %
||T1||/||T2|| : 6.1441
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 16 | | 0.976827 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.048435 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | 0.041724 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.098422 |
| 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | -0.052434 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9852
Printed all single excitations greater than 0.197402
Printed all double excitations greater than 0.032129
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.1144 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.9333 %
Double Excitation Contribution (+/-): 21.3944 % / 76.6723 %
||T1||/||T2|| : 0.1404
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 3 1 | 9 | | 0.032443 |
| 2 1 | 1 3 | 5 | | -0.109633 |
| 2 1 | 2 3 | 6 | | 0.038810 |
| 4 3 | 1 1 | 12 | | -0.032443 |
| 6 5 | 1 2 | 16 | | -0.055856 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | 0.581496 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | 0.450389 |
| 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | -0.605157 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9623
Printed all single excitations greater than 0.027808
Printed all double excitations greater than 0.198057
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.7824 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.9501 %
Double Excitation Contribution (+/-): 35.7480 % / 59.3019 %
||T1||/||T2|| : 0.2282
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 16 | | 0.218447 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | 0.583063 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | 0.538135 |
| 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | 0.520077 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9735
Printed all single excitations greater than 0.044498
Printed all double excitations greater than 0.194987
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.763741
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.432622 11.772246
2 0.705491 19.197378
3 0.767352 20.880711
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.767352
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.432627 11.772372
2 0.705390 19.194629
3 0.767230 20.877401
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.767230
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.432627 11.772368
2 0.705393 19.194722
3 0.767235 20.877513
Converged root to diff. -0.000004 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -108.509935181764732
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.7724 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4518 %
Double Excitation Contribution (+/-): 0.2895 % / 2.2587 %
||T1||/||T2|| : 6.1841
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 16 | | 0.977001 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.048122 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | 0.041453 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.097538 |
| 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | -0.051891 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.197435
Printed all double excitations greater than 0.031926
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.1947 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.9705 %
Double Excitation Contribution (+/-): 21.1137 % / 76.9158 %
||T1||/||T2|| : 0.1418
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 3 1 | 9 | | 0.032567 |
| 2 1 | 1 3 | 5 | | -0.111084 |
| 2 1 | 2 3 | 6 | | 0.038861 |
| 4 3 | 1 1 | 12 | | -0.032567 |
| 6 5 | 1 2 | 16 | | -0.056027 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | 0.581164 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | 0.447341 |
| 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | -0.607910 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9626
Printed all single excitations greater than 0.028075
Printed all double excitations greater than 0.198020
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.8775 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.8334 %
Double Excitation Contribution (+/-): 35.9418 % / 59.2248 %
||T1||/||T2|| : 0.2254
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 16 | | 0.215800 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | 0.584511 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | 0.540262 |
| 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | 0.516950 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9733
Printed all single excitations greater than 0.043970
Printed all double excitations greater than 0.195107
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.705393
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.432690 11.774100
2 0.707119 19.241677
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.707119
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.432693 11.774173
2 0.707072 19.240416
Converged root to diff. 0.000046 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -108.570097388334190
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.7742 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4692 %
Double Excitation Contribution (+/-): 0.2882 % / 2.2426 %
||T1||/||T2|| : 6.2059
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 16 | | 0.977094 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.047971 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | 0.041326 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.097055 |
| 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | -0.051584 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.197453
Printed all double excitations greater than 0.031817
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.2404 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.9907 %
Double Excitation Contribution (+/-): 20.9580 % / 77.0513 %
||T1||/||T2|| : 0.1425
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 3 1 | 9 | | 0.032631 |
| 2 1 | 1 3 | 5 | | -0.111889 |
| 2 1 | 2 3 | 6 | | 0.038892 |
| 4 3 | 1 1 | 12 | | -0.032631 |
| 6 5 | 1 2 | 16 | | -0.056070 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | 0.581009 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | 0.445643 |
| 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | -0.609414 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9627
Printed all single excitations greater than 0.028218
Printed all double excitations greater than 0.197999
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.432693
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.433004 11.782644
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.433004
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.433005 11.782654
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 -108.844165127978158
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.7827 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5387 %
Double Excitation Contribution (+/-): 0.2826 % / 2.1787 %
||T1||/||T2|| : 6.2952
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 16 | | 0.977467 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.047305 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | 0.040740 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.095133 |
| 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | -0.050379 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.197523
Printed all double excitations greater than 0.031377
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1638
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.938405
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5190113642 14.1230176396
2 0.7793012282 21.2058651347
3 0.8474396244 23.0600052132
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.758158329974151
@@ 3 2 -108.497868465979806
@@ 3 3 -108.429730069778373
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.1230 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 79.3850 %
Double Excitation Contribution : 20.6150 %
||T1||/||T2|| : 1.9624
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 16 | | 0.882431 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.181944 |
| 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.331839 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.158237 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9731
Printed all single excitations greater than 0.178197
Printed all double excitations greater than 0.090807
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.2059 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 11.3158 %
Double Excitation Contribution : 88.6842 %
||T1||/||T2|| : 0.3572
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 | | -0.077502 |
| 7 5 | 1 2 | 16 | | 0.323316 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | -0.540260 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | -0.699215 |
| 7 5 2 2 | 3 3 1 1 | 6 12 | 1527 | 0.221327 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9697
Printed all single excitations greater than 0.067278
Printed all double excitations greater than 0.188345
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.0600 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.3513 %
Double Excitation Contribution : 98.6487 %
||T1||/||T2|| : 0.1170
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 | | -0.034883 |
| 3 1 | 1 3 | 5 | | -0.065997 |
| 7 5 | 1 2 | 16 | | 0.084493 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.222665 |
| 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | -0.444145 |
| 7 5 2 2 | 3 3 1 1 | 6 12 | 1527 | -0.821714 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9668
Printed all single excitations greater than 0.023249
Printed all double excitations greater than 0.198644
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.847440
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.519349 14.132214
2 0.782167 21.283843
3 0.850149 23.133721
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.850149
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.519340 14.131969
2 0.782094 21.281862
3 0.850071 23.131598
Converged root to diff. 0.000078 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -108.427099077426092
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.1320 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 79.6825 %
Double Excitation Contribution : 20.3175 %
||T1||/||T2|| : 1.9804
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 16 | | 0.884115 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.180390 |
| 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.329136 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.156742 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9732
Printed all single excitations greater than 0.178530
Printed all double excitations greater than 0.090150
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.2819 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 11.1336 %
Double Excitation Contribution : 88.8664 %
||T1||/||T2|| : 0.3540
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 | | -0.078715 |
| 7 5 | 1 2 | 16 | | 0.320228 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | -0.542692 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | -0.698462 |
| 7 5 2 2 | 3 3 1 1 | 6 12 | 1527 | 0.220578 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9694
Printed all single excitations greater than 0.066734
Printed all double excitations greater than 0.188538
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.1316 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.3789 %
Double Excitation Contribution : 98.6211 %
||T1||/||T2|| : 0.1182
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 | | -0.035833 |
| 3 1 | 1 3 | 5 | | -0.067497 |
| 7 5 | 1 2 | 16 | | 0.084483 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.222096 |
| 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | -0.444325 |
| 7 5 2 2 | 3 3 1 1 | 6 12 | 1527 | -0.821416 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9667
Printed all single excitations greater than 0.023486
Printed all double excitations greater than 0.198616
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.782094
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.519582 14.138551
2 0.784120 21.337004
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.784120
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.519576 14.138377
2 0.784068 21.335579
Converged root to diff. 0.000052 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -108.493101584279628
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.1384 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 79.8869 %
Double Excitation Contribution : 20.1131 %
||T1||/||T2|| : 1.9930
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 16 | | 0.885270 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.179345 |
| 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.327271 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.155654 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9732
Printed all single excitations greater than 0.178759
Printed all double excitations greater than 0.089695
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.3356 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 11.0083 %
Double Excitation Contribution : 88.9917 %
||T1||/||T2|| : 0.3517
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 | | -0.079582 |
| 7 5 | 1 2 | 16 | | 0.318072 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | -0.544244 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | -0.697985 |
| 7 5 2 2 | 3 3 1 1 | 6 12 | 1527 | 0.220210 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9692
Printed all single excitations greater than 0.066357
Printed all double excitations greater than 0.188671
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.519576
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.520442 14.161949
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.520442
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.520440 14.161883
Converged root to diff. 0.000002 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -108.756730047139982
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.1619 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 80.5892 %
Double Excitation Contribution : 19.4108 %
||T1||/||T2|| : 2.0376
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 16 | | 0.889225 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.175768 |
| 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.320740 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.151895 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9734
Printed all single excitations greater than 0.179543
Printed all double excitations greater than 0.088115
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3258
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.867095
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4325011896 11.7689560408
2 0.7024426639 19.1144372121
3 0.7637406263 20.7824396194
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.844668504561199
@@ 3 2 -108.574727030262764
@@ 3 3 -108.513429067823381
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.7690 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4193 %
Double Excitation Contribution (+/-): 0.2921 % / 2.2886 %
||T1||/||T2|| : 6.1441
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 16 | | 0.976827 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.098422 |
| 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.048435 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | -0.041724 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | -0.052434 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9852
Printed all single excitations greater than 0.197402
Printed all double excitations greater than 0.032129
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.1144 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.9333 %
Double Excitation Contribution (+/-): 21.3944 % / 76.6723 %
||T1||/||T2|| : 0.1404
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 3 1 | 10 | | -0.032443 |
| 3 1 | 1 3 | 5 | | -0.109633 |
| 3 1 | 2 3 | 6 | | 0.038810 |
| 4 2 | 1 1 | 7 | | -0.032443 |
| 7 5 | 1 2 | 16 | | -0.055856 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | 0.581496 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | -0.450389 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | -0.605157 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9623
Printed all single excitations greater than 0.027808
Printed all double excitations greater than 0.198057
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.7824 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.9501 %
Double Excitation Contribution (+/-): 35.7480 % / 59.3019 %
||T1||/||T2|| : 0.2282
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 16 | | 0.218447 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | 0.538135 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | -0.583063 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | 0.520077 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9735
Printed all single excitations greater than 0.044498
Printed all double excitations greater than 0.194987
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.763741
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.432622 11.772246
2 0.705491 19.197378
3 0.767352 20.880711
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.767352
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.432627 11.772372
2 0.705390 19.194629
3 0.767230 20.877401
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.767230
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.432627 11.772368
2 0.705393 19.194722
3 0.767235 20.877513
Converged root to diff. -0.000004 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -108.509935181764732
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.7724 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4518 %
Double Excitation Contribution (+/-): 0.2895 % / 2.2587 %
||T1||/||T2|| : 6.1841
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 16 | | 0.977001 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.097538 |
| 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.048122 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | -0.041453 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | -0.051891 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.197435
Printed all double excitations greater than 0.031926
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.1947 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.9705 %
Double Excitation Contribution (+/-): 21.1137 % / 76.9158 %
||T1||/||T2|| : 0.1418
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 3 1 | 10 | | -0.032567 |
| 3 1 | 1 3 | 5 | | -0.111084 |
| 3 1 | 2 3 | 6 | | 0.038861 |
| 4 2 | 1 1 | 7 | | -0.032567 |
| 7 5 | 1 2 | 16 | | -0.056027 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | 0.581164 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | -0.447341 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | -0.607910 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9626
Printed all single excitations greater than 0.028075
Printed all double excitations greater than 0.198020
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.8775 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.8334 %
Double Excitation Contribution (+/-): 35.9418 % / 59.2248 %
||T1||/||T2|| : 0.2254
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 16 | | 0.215800 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | 0.540262 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | -0.584511 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | 0.516950 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9733
Printed all single excitations greater than 0.043970
Printed all double excitations greater than 0.195107
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.705393
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.432690 11.774100
2 0.707119 19.241677
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.707119
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.432693 11.774173
2 0.707072 19.240416
Converged root to diff. 0.000046 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -108.570097388334190
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.7742 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4692 %
Double Excitation Contribution (+/-): 0.2882 % / 2.2426 %
||T1||/||T2|| : 6.2059
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 16 | | 0.977094 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.097055 |
| 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.047971 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | -0.041326 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | -0.051584 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.197453
Printed all double excitations greater than 0.031817
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.2404 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.9907 %
Double Excitation Contribution (+/-): 20.9580 % / 77.0513 %
||T1||/||T2|| : 0.1425
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 3 1 | 10 | | -0.032631 |
| 3 1 | 1 3 | 5 | | -0.111889 |
| 3 1 | 2 3 | 6 | | 0.038892 |
| 4 2 | 1 1 | 7 | | -0.032631 |
| 7 5 | 1 2 | 16 | | -0.056070 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | 0.581009 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | -0.445643 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | -0.609414 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9627
Printed all single excitations greater than 0.028218
Printed all double excitations greater than 0.197999
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.432693
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.433004 11.782644
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.433004
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.433005 11.782654
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 -108.844165127978158
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.7827 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5387 %
Double Excitation Contribution (+/-): 0.2826 % / 2.1787 %
||T1||/||T2|| : 6.2952
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 16 | | 0.977467 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.095133 |
| 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.047305 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | -0.040740 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | -0.050379 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.197523
Printed all double excitations greater than 0.031377
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1386
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.963110
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7422432872 20.1974672648
2 0.8167684330 22.2253996415
3 0.8860121214 24.1096162490
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.534926406955265
@@ 4 2 -108.460401261114356
@@ 4 3 -108.391157572776407
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.1975 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2078 %
Double Excitation Contribution : 99.7922 %
||T1||/||T2|| : 0.0456
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 3 | | 0.040864 |
| 8 5 | 1 2 | 9 | | -0.019237 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 2 2 | 16 16 | 286 | 0.355419 |
| 7 6 1 1 | 1 1 3 3 | 7 7 | 730 | -0.912301 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9801
Printed all single excitations greater than 0.009117
Printed all double excitations greater than 0.199792
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.2254 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution : 100.0000 %
||T1||/||T2|| : 0.0000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 6 3 2 | 3 12 | 1127 | 0.489067 |
| 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | -0.489067 |
| 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | -0.489067 |
| 7 6 2 2 | 3 3 1 1 | 6 21 | 1229 | 0.489067 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9781
Printed all single excitations greater than 0.010000
Printed all double excitations greater than 0.200000
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.1096 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0248 %
Double Excitation Contribution : 99.9752 %
||T1||/||T2|| : 0.0158
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 | | -0.006380 |
| 3 2 | 1 1 | 4 | | -0.006380 |
| 8 5 | 1 2 | 9 | | -0.012278 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 2 2 | 16 16 | 286 | 0.220437 |
| 8 5 1 1 | 1 6 3 2 | 3 12 | 1127 | 0.401481 |
| 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | -0.541524 |
| 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | 0.401481 |
| 7 6 2 2 | 3 3 1 1 | 6 21 | 1229 | -0.541524 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.003151
Printed all double excitations greater than 0.199975
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.886012
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.744793 20.266844
2 0.818370 22.268990
3 0.888303 24.171955
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.888303
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.744719 20.264846
2 0.818324 22.267722
3 0.888237 24.170168
Converged root to diff. 0.000066 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -108.388932340961063
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.2648 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2099 %
Double Excitation Contribution : 99.7901 %
||T1||/||T2|| : 0.0459
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 3 | | 0.041006 |
| 8 5 | 1 2 | 9 | | -0.019446 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 2 2 | 16 16 | 286 | 0.358591 |
| 7 6 1 1 | 1 1 3 3 | 7 7 | 730 | -0.911158 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9802
Printed all single excitations greater than 0.009162
Printed all double excitations greater than 0.199790
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.2677 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution : 100.0000 %
||T1||/||T2|| : 0.0000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 6 3 2 | 3 12 | 1127 | 0.489035 |
| 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | -0.489035 |
| 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | -0.489035 |
| 7 6 2 2 | 3 3 1 1 | 6 21 | 1229 | 0.489035 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9781
Printed all single excitations greater than 0.010000
Printed all double excitations greater than 0.200000
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.1702 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0211 %
Double Excitation Contribution : 99.9789 %
||T1||/||T2|| : 0.0145
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 | | -0.005340 |
| 3 2 | 1 1 | 4 | | -0.005340 |
| 8 5 | 1 2 | 9 | | -0.011901 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 2 2 | 16 16 | 286 | 0.213572 |
| 8 5 1 1 | 1 6 3 2 | 3 12 | 1127 | 0.406473 |
| 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | -0.539116 |
| 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | 0.406473 |
| 7 6 2 2 | 3 3 1 1 | 6 21 | 1229 | -0.539116 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.002908
Printed all double excitations greater than 0.199979
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.818324
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.746908 20.324398
2 0.819719 22.305688
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.819719
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.746865 20.323241
2 0.819692 22.304945
Converged root to diff. 0.000027 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -108.457478037622607
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.3232 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2116 %
Double Excitation Contribution : 99.7884 %
||T1||/||T2|| : 0.0461
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 3 | | 0.041130 |
| 8 5 | 1 2 | 9 | | -0.019616 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 2 2 | 16 16 | 286 | 0.361154 |
| 7 6 1 1 | 1 1 3 3 | 7 7 | 730 | -0.910230 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9803
Printed all single excitations greater than 0.009201
Printed all double excitations greater than 0.199788
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.3049 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution : 100.0000 %
||T1||/||T2|| : 0.0000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 6 3 2 | 3 12 | 1127 | 0.489007 |
| 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | -0.489007 |
| 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | -0.489007 |
| 7 6 2 2 | 3 3 1 1 | 6 21 | 1229 | 0.489007 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9780
Printed all single excitations greater than 0.010000
Printed all double excitations greater than 0.200000
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.746865
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.749028 20.382078
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.749028
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.748965 20.380378
Converged root to diff. 0.000062 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -108.528204546018216
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.3804 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2133 %
Double Excitation Contribution : 99.7867 %
||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 | |
+=============================================================================+
| 4 1 | 1 3 | 3 | | 0.041245 |
| 8 5 | 1 2 | 9 | | -0.019781 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 2 2 | 16 16 | 286 | 0.363586 |
| 7 6 1 1 | 1 1 3 3 | 7 7 | 730 | -0.909333 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9804
Printed all single excitations greater than 0.009237
Printed all double excitations greater than 0.199787
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2763
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.871830
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7127245381 19.3942212409
2 0.7431601274 20.2224157556
3 0.7963135341 21.6687935283
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.564445156081405
@@ 4 2 -108.534009566758968
@@ 4 3 -108.480856160025382
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.3942 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0029 %
Double Excitation Contribution (+/-): 0.5482 % / 99.4489 %
||T1||/||T2|| : 0.0054
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 | | -0.003652 |
| 3 2 | 1 1 | 4 | | 0.003652 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 2 2 | 16 16 | (-) 286 | 0.348740 |
| 7 6 1 1 | 1 1 3 3 | 7 7 | (-) 730 | -0.907937 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9726
Printed all single excitations greater than 0.001073
Printed all double excitations greater than 0.199997
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.2224 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3910 %
Double Excitation Contribution (+/-): 0.0613 % / 99.5476 %
||T1||/||T2|| : 0.0627
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 | | -0.042525 |
| 3 2 | 1 1 | 4 | | -0.042525 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | 0.500539 |
| 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | -0.470636 |
| 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | 0.500539 |
| 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | -0.470636 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9735
Printed all single excitations greater than 0.012506
Printed all double excitations greater than 0.199609
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.6688 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.1866 %
Double Excitation Contribution (+/-): 0.2159 % / 98.5975 %
||T1||/||T2|| : 0.1096
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 | | 0.073508 |
| 2 3 | 2 1 | 7 | | -0.023010 |
| 3 2 | 1 1 | 4 | | -0.073508 |
| 3 2 | 2 1 | 5 | | 0.023010 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | 0.495446 |
| 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | -0.457972 |
| 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | -0.495446 |
| 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | 0.457972 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9604
Printed all single excitations greater than 0.021786
Printed all double excitations greater than 0.198810
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.796314
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.715175 19.460904
2 0.744757 20.265859
3 0.798205 21.720267
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.798205
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.715115 19.459278
2 0.744718 20.264797
3 0.798160 21.719031
Converged root to diff. 0.000045 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -108.479009973173859
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.4593 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0026 %
Double Excitation Contribution (+/-): 0.5506 % / 99.4467 %
||T1||/||T2|| : 0.0051
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 | | -0.003462 |
| 2 3 | 2 1 | 7 | | -0.001055 |
| 3 2 | 1 1 | 4 | | 0.003462 |
| 3 2 | 2 1 | 5 | | 0.001055 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 2 2 | 16 16 | (-) 286 | 0.351700 |
| 7 6 1 1 | 1 1 3 3 | 7 7 | (-) 730 | -0.907087 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9729
Printed all single excitations greater than 0.001024
Printed all double excitations greater than 0.199997
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.2648 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3961 %
Double Excitation Contribution (+/-): 0.0613 % / 99.5426 %
||T1||/||T2|| : 0.0631
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 | | -0.042819 |
| 3 2 | 1 1 | 4 | | -0.042819 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | 0.500485 |
| 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | -0.470594 |
| 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | 0.500485 |
| 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | -0.470594 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9734
Printed all single excitations greater than 0.012587
Printed all double excitations greater than 0.199604
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.7190 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.2142 %
Double Excitation Contribution (+/-): 0.2136 % / 98.5722 %
||T1||/||T2|| : 0.1109
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 | | 0.074395 |
| 2 3 | 2 1 | 7 | | -0.023162 |
| 3 2 | 1 1 | 4 | | -0.074395 |
| 3 2 | 2 1 | 5 | | 0.023162 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | 0.496362 |
| 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | -0.457555 |
| 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | -0.496362 |
| 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | 0.457555 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9610
Printed all single excitations greater than 0.022038
Printed all double excitations greater than 0.198782
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= 0.744718
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.716771 19.504333
2 0.745807 20.294443
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= 0.745807
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.716738 19.503429
2 0.745785 20.293849
Converged root to diff. 0.000022 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -108.531384433759229
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.5034 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0025 %
Double Excitation Contribution (+/-): 0.5523 % / 99.4452 %
||T1||/||T2|| : 0.0050
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 | | -0.003357 |
| 2 3 | 2 1 | 7 | | -0.001057 |
| 3 2 | 1 1 | 4 | | 0.003357 |
| 3 2 | 2 1 | 5 | | 0.001057 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 2 2 | 16 16 | (-) 286 | 0.353579 |
| 7 6 1 1 | 1 1 3 3 | 7 7 | (-) 730 | -0.906545 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9731
Printed all single excitations greater than 0.000995
Printed all double excitations greater than 0.199998
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.2938 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3985 %
Double Excitation Contribution (+/-): 0.0613 % / 99.5402 %
||T1||/||T2|| : 0.0633
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | -0.042959 |
| 3 2 | 1 1 | 4 | | -0.042959 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | 0.500455 |
| 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | -0.470564 |
| 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | 0.500455 |
| 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | -0.470564 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9734
Printed all single excitations greater than 0.012626
Printed all double excitations greater than 0.199601
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.716738
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.717611 19.527202
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.717611
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.717585 19.526492
Converged root to diff. 0.000026 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -108.559584305109539
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.5265 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0024 %
Double Excitation Contribution (+/-): 0.5529 % / 99.4447 %
||T1||/||T2|| : 0.0049
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 | | -0.003292 |
| 2 3 | 2 1 | 7 | | -0.001077 |
| 3 2 | 1 1 | 4 | | 0.003292 |
| 3 2 | 2 1 | 5 | | 0.001077 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 2 2 | 16 16 | (-) 286 | 0.354561 |
| 7 6 1 1 | 1 1 3 3 | 7 7 | (-) 730 | -0.906253 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9732
Printed all single excitations greater than 0.000980
Printed all double excitations greater than 0.199998
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1907
Converging for 3 roots.
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.832618
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4195570530 11.4167281680
2 0.6230690428 16.9545711121
3 0.8293307446 22.5672375271
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -108.857612641108162
@@ 5 2 -108.654100651367699
@@ 5 3 -108.447838949586142
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.4167 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3834 %
Double Excitation Contribution : 3.6166 %
||T1||/||T2|| : 5.1624
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 19 | | 0.689730 |
| 7 3 | 1 1 | 22 | | -0.689730 |
+-----------------------------------------------------------------------------+
| 1 3 5 3 | 3 1 1 1 | 27 18 | 605 | 0.038469 |
| 6 5 2 5 | 2 2 1 1 | 20 21 | 700 | -0.038469 |
| 5 2 2 1 | 1 2 1 2 | 10 4 | 1124 | 0.046678 |
| 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | 0.076613 |
| 8 3 2 1 | 1 2 1 2 | 10 4 | 1484 | -0.046678 |
| 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | -0.076613 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9851
Printed all single excitations greater than 0.196350
Printed all double excitations greater than 0.038035
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.9546 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7061 %
Double Excitation Contribution : 3.2939 %
||T1||/||T2|| : 5.4184
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 19 | | 0.671867 |
| 7 3 | 1 1 | 22 | | 0.671867 |
+-----------------------------------------------------------------------------+
| 5 2 2 1 | 1 2 1 2 | 10 4 | 1124 | 0.050474 |
| 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | 0.063660 |
| 8 3 2 1 | 1 2 1 2 | 10 4 | 1484 | 0.050474 |
| 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | 0.063660 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9571
Printed all single excitations greater than 0.196679
Printed all double excitations greater than 0.036298
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.5672 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1547 %
Double Excitation Contribution : 7.8453 %
||T1||/||T2|| : 3.4273
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 | | 0.951783 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 4 2 2 3 | 10 12 | 384 | -0.083607 |
| 6 1 2 1 | 3 3 1 3 | 21 13 | 429 | 0.057436 |
| 5 3 1 3 | 6 1 1 1 | 6 18 | 584 | 0.103266 |
| 1 5 5 5 | 2 1 2 1 | 31 20 | 677 | 0.103266 |
| 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | 0.076917 |
| 2 1 5 2 | 2 3 1 1 | 18 9 | 1232 | 0.058037 |
| 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | 0.076917 |
| 5 1 3 3 | 6 3 1 1 | 16 10 | 1610 | 0.058037 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.191994
Printed all double excitations greater than 0.056019
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.829331
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.419576 11.417252
2 0.623116 16.955848
3 0.829332 22.567262
Converged root to diff. -0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -108.447838035668894
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.4173 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3834 %
Double Excitation Contribution : 3.6166 %
||T1||/||T2|| : 5.1624
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 19 | | 0.689730 |
| 7 3 | 1 1 | 22 | | -0.689730 |
+-----------------------------------------------------------------------------+
| 1 3 5 3 | 3 1 1 1 | 27 18 | 605 | 0.038469 |
| 6 5 2 5 | 2 2 1 1 | 20 21 | 700 | -0.038469 |
| 5 2 2 1 | 1 2 1 2 | 10 4 | 1124 | 0.046678 |
| 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | 0.076613 |
| 8 3 2 1 | 1 2 1 2 | 10 4 | 1484 | -0.046678 |
| 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | -0.076613 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9851
Printed all single excitations greater than 0.196350
Printed all double excitations greater than 0.038035
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.9558 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7061 %
Double Excitation Contribution : 3.2939 %
||T1||/||T2|| : 5.4184
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 19 | | 0.671866 |
| 7 3 | 1 1 | 22 | | 0.671866 |
+-----------------------------------------------------------------------------+
| 5 2 2 1 | 1 2 1 2 | 10 4 | 1124 | 0.050475 |
| 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | 0.063658 |
| 8 3 2 1 | 1 2 1 2 | 10 4 | 1484 | 0.050475 |
| 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | 0.063658 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9571
Printed all single excitations greater than 0.196679
Printed all double excitations greater than 0.036298
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.5673 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1547 %
Double Excitation Contribution : 7.8453 %
||T1||/||T2|| : 3.4273
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 | | 0.951783 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 4 2 2 3 | 10 12 | 384 | -0.083607 |
| 6 1 2 1 | 3 3 1 3 | 21 13 | 429 | 0.057436 |
| 5 3 1 3 | 6 1 1 1 | 6 18 | 584 | 0.103266 |
| 1 5 5 5 | 2 1 2 1 | 31 20 | 677 | 0.103266 |
| 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | 0.076917 |
| 2 1 5 2 | 2 3 1 1 | 18 9 | 1232 | 0.058037 |
| 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | 0.076917 |
| 5 1 3 3 | 6 3 1 1 | 16 10 | 1610 | 0.058037 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.191994
Printed all double excitations greater than 0.056019
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= 0.623116
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.420718 11.448325
2 0.625891 17.031354
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= 0.625891
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.420705 11.447952
2 0.625858 17.030476
Converged root to diff. 0.000032 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -108.651311208604213
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.4480 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4247 %
Double Excitation Contribution : 3.5753 %
||T1||/||T2|| : 5.1932
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 19 | | 0.689849 |
| 7 3 | 1 1 | 22 | | -0.689849 |
+-----------------------------------------------------------------------------+
| 1 3 5 3 | 3 1 1 1 | 27 18 | 605 | 0.038425 |
| 6 5 2 5 | 2 2 1 1 | 20 21 | 700 | -0.038425 |
| 5 2 2 1 | 1 2 1 2 | 10 4 | 1124 | 0.046445 |
| 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | 0.075380 |
| 8 3 2 1 | 1 2 1 2 | 10 4 | 1484 | -0.046445 |
| 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | -0.075380 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9851
Printed all single excitations greater than 0.196392
Printed all double excitations greater than 0.037817
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.0305 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7316 %
Double Excitation Contribution : 3.2684 %
||T1||/||T2|| : 5.4402
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 19 | | 0.671620 |
| 7 3 | 1 1 | 22 | | 0.671620 |
+-----------------------------------------------------------------------------+
| 5 2 2 1 | 1 2 1 2 | 10 4 | 1124 | 0.050340 |
| 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | 0.062655 |
| 8 3 2 1 | 1 2 1 2 | 10 4 | 1484 | 0.050340 |
| 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | 0.062655 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9566
Printed all single excitations greater than 0.196704
Printed all double excitations greater than 0.036158
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.420705
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.421670 11.474228
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.421670
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.421666 11.474117
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 -108.855503650772221
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.4741 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4578 %
Double Excitation Contribution : 3.5422 %
||T1||/||T2|| : 5.2184
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 19 | | 0.689946 |
| 7 3 | 1 1 | 22 | | -0.689946 |
+-----------------------------------------------------------------------------+
| 1 3 5 3 | 3 1 1 1 | 27 18 | 605 | 0.038381 |
| 6 5 2 5 | 2 2 1 1 | 20 21 | 700 | -0.038381 |
| 5 2 2 1 | 1 2 1 2 | 10 4 | 1124 | 0.046258 |
| 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | 0.074388 |
| 8 3 2 1 | 1 2 1 2 | 10 4 | 1484 | -0.046258 |
| 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | -0.074388 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9851
Printed all single excitations greater than 0.196426
Printed all double excitations greater than 0.037641
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3780
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= 0.778805
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3174167878 8.6373501682
2 0.3651822258 9.9371138521
3 0.7700945012 20.9553373504
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -108.959752906312289
@@ 5 2 -108.911987468364785
@@ 5 3 -108.507075192926109
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6374 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4818 %
Double Excitation Contribution (+/-): 0.1302 % / 0.3880 %
||T1||/||T2|| : 13.8562
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 19 | | 0.695354 |
| 7 3 | 1 1 | 22 | | 0.695354 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 5 3 2 3 | 11 13 | (-) 419 | 0.005330 |
| 5 1 1 1 | 6 3 2 3 | 12 13 | (-) 420 | -0.005442 |
| 5 1 1 1 | 1 3 3 3 | 13 13 | (-) 421 | 0.005330 |
| 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 422 | -0.005442 |
| 1 1 5 1 | 3 1 2 2 | 32 6 | (-) 202 | -0.003319 |
| 1 1 5 1 | 5 1 2 2 | 34 6 | (-) 204 | -0.003319 |
| 1 1 5 1 | 2 3 1 2 | 26 8 | (-) 264 | -0.003761 |
| 1 1 5 1 | 4 3 1 2 | 28 8 | (-) 266 | -0.003761 |
| 6 2 2 2 | 2 2 1 1 | 20 17 | (+) 564 | -0.003940 |
| 7 2 3 2 | 1 2 1 1 | 22 17 | (+) 566 | 0.003247 |
| 1 2 5 2 | 1 2 1 1 | 25 17 | (-) 569 | -0.005175 |
| 1 2 5 2 | 1 2 2 1 | 30 17 | (-) 574 | 0.010800 |
| 1 2 5 2 | 3 2 2 1 | 32 17 | (-) 576 | 0.008678 |
| 1 2 5 2 | 4 2 2 1 | 33 17 | (-) 577 | -0.002953 |
| 5 3 1 3 | 1 1 2 1 | 7 18 | (-) 585 | 0.003011 |
| 5 3 1 3 | 3 2 1 1 | 3 19 | (-) 615 | -0.006287 |
| 5 3 1 3 | 4 2 1 1 | 4 19 | (-) 616 | 0.003708 |
| 5 3 1 3 | 5 2 1 1 | 5 19 | (-) 617 | -0.003453 |
| 7 3 3 3 | 1 1 1 1 | 22 18 | (+) 600 | -0.003127 |
| 7 3 3 3 | 1 1 1 1 | 22 18 | (-) 600 | 0.003255 |
| 7 3 3 3 | 2 1 1 1 | 23 18 | (+) 601 | 0.005607 |
| 7 3 3 3 | 2 1 1 1 | 23 18 | (-) 601 | -0.008225 |
| 5 5 1 5 | 5 1 2 1 | 11 20 | (+) 657 | -0.003940 |
| 5 5 1 5 | 1 1 3 1 | 13 20 | (+) 659 | -0.003247 |
| 5 5 1 5 | 4 1 3 1 | 16 20 | (-) 662 | -0.005175 |
| 5 5 1 5 | 1 2 3 1 | 13 21 | (+) 693 | -0.003127 |
| 5 5 1 5 | 1 2 3 1 | 13 21 | (-) 693 | 0.003255 |
| 5 5 1 5 | 2 2 3 1 | 14 21 | (+) 694 | 0.005607 |
| 5 5 1 5 | 2 2 3 1 | 14 21 | (-) 694 | -0.008225 |
| 5 5 1 5 | 6 2 3 1 | 18 21 | (+) 698 | 0.011029 |
| 6 5 2 5 | 3 1 1 1 | 21 20 | (-) 667 | 0.008678 |
| 6 5 2 5 | 1 2 1 1 | 19 21 | (+) 699 | -0.003186 |
| 7 5 3 5 | 1 1 1 1 | 22 20 | (+) 668 | -0.009978 |
| 7 5 3 5 | 1 1 1 1 | 22 20 | (-) 668 | -0.002953 |
| 7 5 3 5 | 2 1 1 1 | 23 20 | (-) 669 | 0.010800 |
| 1 5 5 5 | 3 1 2 1 | 32 20 | (-) 678 | 0.003011 |
| 1 5 5 5 | 4 2 1 1 | 28 21 | (-) 708 | -0.006287 |
| 1 5 5 5 | 5 2 1 1 | 29 21 | (-) 709 | 0.003708 |
| 1 5 5 5 | 1 2 2 1 | 30 21 | (-) 710 | -0.003453 |
| 1 5 5 5 | 4 3 1 2 | 28 28 | (-) 946 | -0.005305 |
| 1 5 5 5 | 5 3 1 2 | 29 28 | (-) 947 | 0.004230 |
| 1 5 5 5 | 1 3 2 2 | 30 28 | (-) 948 | -0.005305 |
| 1 5 5 5 | 2 3 2 2 | 31 28 | (-) 949 | 0.004230 |
| 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 1115 | -0.003426 |
| 6 2 1 1 | 3 2 1 2 | 3 4 | (-) 1117 | 0.011189 |
| 6 2 1 1 | 1 2 2 2 | 4 4 | (-) 1118 | 0.003671 |
| 6 2 1 1 | 3 2 2 2 | 6 4 | (-) 1120 | -0.011189 |
| 5 2 2 1 | 1 2 1 2 | 10 4 | (-) 1124 | -0.005945 |
| 5 2 2 1 | 2 2 1 2 | 11 4 | (-) 1125 | -0.003298 |
| 5 2 2 1 | 3 2 1 3 | 12 6 | (+) 1166 | -0.003401 |
| 5 2 2 1 | 5 2 1 3 | 14 6 | (-) 1168 | -0.004018 |
| 5 2 2 1 | 6 2 1 3 | 15 6 | (-) 1169 | -0.003860 |
| 8 2 3 1 | 1 2 1 3 | 16 6 | (-) 1170 | 0.004061 |
| 2 2 5 1 | 1 1 1 2 | 17 3 | (-) 1111 | 0.004125 |
| 2 2 5 1 | 2 1 1 2 | 18 3 | (-) 1112 | 0.004659 |
| 2 2 5 1 | 1 1 2 2 | 19 3 | (-) 1113 | -0.002982 |
| 2 2 5 1 | 2 1 2 2 | 20 3 | (-) 1114 | -0.005526 |
| 2 2 5 1 | 1 2 1 3 | 17 6 | (-) 1171 | 0.007246 |
| 2 2 5 1 | 2 2 1 3 | 18 6 | (-) 1172 | 0.003211 |
| 2 2 5 1 | 2 2 2 3 | 20 6 | (-) 1174 | -0.007246 |
| 6 1 1 2 | 3 4 2 1 | 6 10 | (+) 1240 | 0.006088 |
| 5 1 2 2 | 5 1 1 1 | 14 7 | (-) 1188 | 0.003082 |
| 5 1 2 2 | 5 5 1 1 | 14 11 | (-) 1268 | -0.005134 |
| 8 1 3 2 | 1 4 1 1 | 16 10 | (+) 1250 | 0.004439 |
| 8 1 3 2 | 1 4 1 1 | 16 10 | (-) 1250 | -0.005984 |
| 2 1 5 2 | 2 2 2 1 | 20 8 | (-) 1214 | 0.003198 |
| 2 1 5 2 | 2 3 1 1 | 18 9 | (+) 1232 | 0.003114 |
| 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | -0.013031 |
| 2 1 5 2 | 1 3 2 1 | 19 9 | (+) 1233 | -0.003543 |
| 2 1 5 2 | 1 3 2 1 | 19 9 | (-) 1233 | -0.004466 |
| 2 1 5 2 | 1 4 1 1 | 17 10 | (+) 1251 | 0.003213 |
| 6 4 1 3 | 2 1 1 1 | 2 12 | (-) 1276 | -0.003212 |
| 5 4 2 3 | 3 1 1 1 | 12 12 | (-) 1286 | -0.011092 |
| 6 6 1 5 | 3 3 2 1 | 6 15 | (-) 1340 | 0.011092 |
| 8 6 3 5 | 1 2 1 1 | 16 14 | (-) 1330 | 0.003212 |
| 2 6 5 5 | 1 2 2 1 | 19 14 | (+) 1333 | 0.008048 |
| 2 6 5 5 | 2 3 1 2 | 18 18 | (-) 1412 | 0.005150 |
| 7 3 1 1 | 1 2 1 2 | 1 4 | (-) 1475 | -0.011189 |
| 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 1476 | -0.003426 |
| 7 3 1 1 | 1 2 2 2 | 4 4 | (-) 1478 | -0.011189 |
| 7 3 1 1 | 2 2 2 2 | 5 4 | (-) 1479 | 0.003671 |
| 8 3 2 1 | 1 2 1 2 | 10 4 | (-) 1484 | -0.005945 |
| 5 3 3 1 | 1 2 1 2 | 11 4 | (-) 1485 | -0.003298 |
| 5 3 3 1 | 2 2 1 3 | 12 6 | (+) 1526 | -0.003401 |
| 5 3 3 1 | 4 2 1 3 | 14 6 | (-) 1528 | -0.004018 |
| 5 3 3 1 | 5 2 1 3 | 15 6 | (-) 1529 | -0.007246 |
| 5 3 3 1 | 6 2 1 3 | 16 6 | (-) 1530 | -0.003860 |
| 3 3 5 1 | 1 1 1 2 | 17 3 | (-) 1471 | 0.004125 |
| 3 3 5 1 | 2 1 1 2 | 18 3 | (-) 1472 | 0.004659 |
| 3 3 5 1 | 1 1 2 2 | 19 3 | (-) 1473 | -0.002982 |
| 3 3 5 1 | 2 1 2 2 | 20 3 | (-) 1474 | -0.005526 |
| 3 3 5 1 | 1 2 1 3 | 17 6 | (-) 1531 | 0.004061 |
| 3 3 5 1 | 2 2 1 3 | 18 6 | (-) 1532 | -0.007246 |
| 3 3 5 1 | 1 2 2 3 | 19 6 | (-) 1533 | 0.003211 |
| 5 4 3 2 | 5 1 1 1 | 15 7 | (-) 1549 | 0.003082 |
| 7 1 1 3 | 2 2 3 1 | 8 9 | (-) 1582 | 0.003212 |
| 7 1 1 3 | 1 4 2 1 | 4 11 | (+) 1618 | 0.006088 |
| 5 1 3 3 | 6 3 1 1 | 16 10 | (+) 1610 | 0.003114 |
| 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | -0.013031 |
| 5 1 3 3 | 4 4 1 1 | 14 11 | (+) 1628 | 0.004439 |
| 5 1 3 3 | 4 4 1 1 | 14 11 | (-) 1628 | -0.005984 |
| 5 1 3 3 | 5 4 1 1 | 15 11 | (+) 1629 | 0.003213 |
| 5 1 3 3 | 2 5 1 1 | 12 12 | (-) 1646 | -0.005134 |
| 3 1 5 3 | 2 1 2 1 | 20 8 | (-) 1574 | 0.003198 |
| 3 1 5 3 | 2 2 1 1 | 18 9 | (-) 1592 | 0.011092 |
| 3 1 5 3 | 1 3 1 1 | 17 10 | (+) 1611 | -0.003543 |
| 3 1 5 3 | 1 3 1 1 | 17 10 | (-) 1611 | -0.004466 |
| 3 1 5 3 | 2 5 2 1 | 20 12 | (-) 1654 | 0.003212 |
| 7 7 1 5 | 1 1 1 1 | 1 13 | (+) 1655 | -0.008048 |
| 8 7 2 5 | 1 1 1 1 | 10 13 | (-) 1664 | 0.011092 |
| 3 7 5 5 | 2 3 1 2 | 18 18 | (-) 1772 | 0.005150 |
| 6 4 3 1 | 1 1 1 3 | 7 3 | (+) 1803 | -0.003247 |
| 8 2 1 3 | 1 1 1 1 | 1 6 | (+) 1830 | -0.003247 |
| 8 2 1 3 | 1 2 1 1 | 1 7 | (+) 1841 | -0.011029 |
| 8 2 1 3 | 1 2 2 1 | 2 7 | (+) 1842 | 0.003186 |
| 7 2 2 3 | 1 1 1 1 | 4 6 | (+) 1833 | 0.009978 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.199481
Printed all double excitations greater than 0.002879
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.9371 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4550 %
Double Excitation Contribution (+/-): 0.0912 % / 0.4539 %
||T1||/||T2|| : 13.5083
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 19 | | -0.697649 |
| 7 3 | 1 1 | 22 | | 0.697649 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 5 3 2 3 | 11 13 | (-) 419 | -0.005131 |
| 5 1 1 1 | 6 3 2 3 | 12 13 | (-) 420 | 0.005451 |
| 5 1 1 1 | 1 3 3 3 | 13 13 | (-) 421 | 0.005131 |
| 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 422 | -0.005451 |
| 1 1 5 1 | 2 3 1 2 | 26 8 | (-) 264 | 0.003977 |
| 1 1 5 1 | 4 3 1 2 | 28 8 | (-) 266 | -0.003977 |
| 6 2 2 2 | 2 2 1 1 | 20 17 | (+) 564 | 0.004334 |
| 7 2 3 2 | 1 2 1 1 | 22 17 | (+) 566 | -0.003478 |
| 1 2 5 2 | 1 2 1 1 | 25 17 | (-) 569 | 0.005865 |
| 1 2 5 2 | 1 2 2 1 | 30 17 | (-) 574 | -0.010520 |
| 1 2 5 2 | 3 2 2 1 | 32 17 | (-) 576 | 0.004467 |
| 1 2 5 2 | 4 2 2 1 | 33 17 | (-) 577 | -0.013040 |
| 5 3 1 3 | 6 1 1 1 | 6 18 | (-) 584 | -0.003803 |
| 5 3 1 3 | 1 1 2 1 | 7 18 | (-) 585 | -0.003704 |
| 5 3 1 3 | 5 1 3 1 | 17 18 | (-) 595 | 0.003003 |
| 5 3 1 3 | 3 2 1 1 | 3 19 | (-) 615 | 0.005914 |
| 5 3 1 3 | 4 2 1 1 | 4 19 | (-) 616 | -0.003948 |
| 5 3 1 3 | 5 2 1 1 | 5 19 | (-) 617 | 0.003532 |
| 7 3 3 3 | 1 1 1 1 | 22 18 | (+) 600 | 0.003254 |
| 7 3 3 3 | 1 1 1 1 | 22 18 | (-) 600 | -0.003095 |
| 7 3 3 3 | 2 1 1 1 | 23 18 | (+) 601 | -0.005398 |
| 7 3 3 3 | 2 1 1 1 | 23 18 | (-) 601 | 0.008137 |
| 1 3 5 3 | 5 1 1 1 | 29 18 | (-) 607 | 0.014254 |
| 1 3 5 3 | 1 1 2 1 | 30 18 | (-) 608 | -0.003959 |
| 5 5 1 5 | 5 1 2 1 | 11 20 | (+) 657 | -0.004334 |
| 5 5 1 5 | 1 1 3 1 | 13 20 | (+) 659 | -0.003478 |
| 5 5 1 5 | 4 1 3 1 | 16 20 | (-) 662 | -0.005865 |
| 5 5 1 5 | 2 2 2 1 | 8 21 | (-) 688 | -0.003003 |
| 5 5 1 5 | 1 2 3 1 | 13 21 | (+) 693 | -0.003254 |
| 5 5 1 5 | 1 2 3 1 | 13 21 | (-) 693 | 0.003095 |
| 5 5 1 5 | 2 2 3 1 | 14 21 | (+) 694 | 0.005398 |
| 5 5 1 5 | 2 2 3 1 | 14 21 | (-) 694 | -0.008137 |
| 5 5 1 5 | 6 2 3 1 | 18 21 | (+) 698 | 0.003037 |
| 5 5 1 5 | 6 2 3 1 | 18 21 | (-) 698 | -0.014254 |
| 6 5 2 5 | 3 1 1 1 | 21 20 | (+) 667 | -0.006953 |
| 6 5 2 5 | 3 1 1 1 | 21 20 | (-) 667 | -0.004467 |
| 6 5 2 5 | 1 2 1 1 | 19 21 | (-) 699 | 0.003959 |
| 7 5 3 5 | 1 1 1 1 | 22 20 | (+) 668 | 0.004232 |
| 7 5 3 5 | 1 1 1 1 | 22 20 | (-) 668 | 0.013040 |
| 7 5 3 5 | 2 1 1 1 | 23 20 | (-) 669 | 0.010520 |
| 1 5 5 5 | 2 1 2 1 | 31 20 | (-) 677 | 0.003803 |
| 1 5 5 5 | 3 1 2 1 | 32 20 | (-) 678 | 0.003704 |
| 1 5 5 5 | 4 2 1 1 | 28 21 | (-) 708 | -0.005914 |
| 1 5 5 5 | 5 2 1 1 | 29 21 | (-) 709 | 0.003948 |
| 1 5 5 5 | 1 2 2 1 | 30 21 | (-) 710 | -0.003532 |
| 1 5 5 5 | 4 3 1 2 | 28 28 | (-) 946 | 0.005127 |
| 1 5 5 5 | 5 3 1 2 | 29 28 | (-) 947 | -0.004079 |
| 1 5 5 5 | 1 3 2 2 | 30 28 | (-) 948 | -0.005127 |
| 1 5 5 5 | 2 3 2 2 | 31 28 | (-) 949 | 0.004079 |
| 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 1115 | 0.003394 |
| 6 2 1 1 | 3 2 1 2 | 3 4 | (-) 1117 | -0.011382 |
| 6 2 1 1 | 1 2 2 2 | 4 4 | (-) 1118 | -0.003717 |
| 6 2 1 1 | 3 2 2 2 | 6 4 | (-) 1120 | 0.004272 |
| 5 2 2 1 | 1 2 1 2 | 10 4 | (-) 1124 | 0.005621 |
| 5 2 2 1 | 2 2 1 2 | 11 4 | (-) 1125 | 0.003452 |
| 5 2 2 1 | 3 2 1 3 | 12 6 | (+) 1166 | 0.003704 |
| 5 2 2 1 | 5 2 1 3 | 14 6 | (-) 1168 | 0.004080 |
| 5 2 2 1 | 6 2 1 3 | 15 6 | (-) 1169 | 0.003713 |
| 8 2 3 1 | 1 2 1 3 | 16 6 | (-) 1170 | -0.004191 |
| 2 2 5 1 | 1 1 1 2 | 17 3 | (-) 1111 | -0.004226 |
| 2 2 5 1 | 2 1 1 2 | 18 3 | (-) 1112 | -0.004727 |
| 2 2 5 1 | 1 1 2 2 | 19 3 | (-) 1113 | 0.003006 |
| 2 2 5 1 | 2 1 2 2 | 20 3 | (-) 1114 | 0.005465 |
| 2 2 5 1 | 1 2 1 3 | 17 6 | (-) 1171 | -0.007094 |
| 2 2 5 1 | 2 2 1 3 | 18 6 | (-) 1172 | -0.003213 |
| 6 1 1 2 | 3 4 2 1 | 6 10 | (+) 1240 | -0.005919 |
| 5 1 2 2 | 5 1 1 1 | 14 7 | (-) 1188 | -0.003054 |
| 5 1 2 2 | 5 3 1 1 | 14 9 | (-) 1228 | 0.005614 |
| 5 1 2 2 | 3 4 1 1 | 12 10 | (-) 1246 | 0.004682 |
| 5 1 2 2 | 1 5 1 1 | 10 11 | (-) 1264 | 0.003236 |
| 5 1 2 2 | 5 5 1 1 | 14 11 | (-) 1268 | 0.005267 |
| 8 1 3 2 | 1 4 1 1 | 16 10 | (+) 1250 | -0.003988 |
| 8 1 3 2 | 1 4 1 1 | 16 10 | (-) 1250 | 0.006245 |
| 2 1 5 2 | 2 2 2 1 | 20 8 | (-) 1214 | -0.003134 |
| 2 1 5 2 | 2 3 1 1 | 18 9 | (+) 1232 | -0.003666 |
| 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | 0.013528 |
| 2 1 5 2 | 1 3 2 1 | 19 9 | (+) 1233 | 0.003549 |
| 2 1 5 2 | 1 3 2 1 | 19 9 | (-) 1233 | 0.004516 |
| 6 4 1 3 | 2 1 1 1 | 2 12 | (-) 1276 | 0.003063 |
| 6 4 1 3 | 2 1 3 1 | 8 12 | (-) 1282 | 0.003800 |
| 5 4 2 3 | 3 1 1 1 | 12 12 | (-) 1286 | 0.010880 |
| 8 6 3 5 | 1 2 1 1 | 16 14 | (-) 1330 | 0.003370 |
| 2 6 5 5 | 1 2 2 1 | 19 14 | (-) 1333 | -0.004132 |
| 2 6 5 5 | 2 3 1 2 | 18 18 | (-) 1412 | -0.005071 |
| 7 3 1 1 | 1 2 1 2 | 1 4 | (-) 1475 | -0.004272 |
| 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 1476 | -0.003394 |
| 7 3 1 1 | 1 2 2 2 | 4 4 | (-) 1478 | -0.011382 |
| 7 3 1 1 | 2 2 2 2 | 5 4 | (-) 1479 | 0.003717 |
| 8 3 2 1 | 1 2 1 2 | 10 4 | (-) 1484 | -0.005621 |
| 5 3 3 1 | 1 2 1 2 | 11 4 | (-) 1485 | -0.003452 |
| 5 3 3 1 | 2 2 1 3 | 12 6 | (+) 1526 | -0.003704 |
| 5 3 3 1 | 4 2 1 3 | 14 6 | (-) 1528 | -0.004080 |
| 5 3 3 1 | 6 2 1 3 | 16 6 | (-) 1530 | -0.003713 |
| 3 3 5 1 | 1 1 1 2 | 17 3 | (-) 1471 | 0.004226 |
| 3 3 5 1 | 2 1 1 2 | 18 3 | (-) 1472 | 0.004727 |
| 3 3 5 1 | 1 1 2 2 | 19 3 | (-) 1473 | -0.003006 |
| 3 3 5 1 | 2 1 2 2 | 20 3 | (-) 1474 | -0.005465 |
| 3 3 5 1 | 1 2 1 3 | 17 6 | (-) 1531 | 0.004191 |
| 3 3 5 1 | 2 2 1 3 | 18 6 | (-) 1532 | -0.007094 |
| 3 3 5 1 | 1 2 2 3 | 19 6 | (-) 1533 | 0.003213 |
| 5 4 3 2 | 5 1 1 1 | 15 7 | (-) 1549 | 0.003054 |
| 7 1 1 3 | 2 2 3 1 | 8 9 | (-) 1582 | -0.003370 |
| 7 1 1 3 | 1 3 3 1 | 7 10 | (-) 1601 | -0.005614 |
| 7 1 1 3 | 1 4 2 1 | 4 11 | (+) 1618 | 0.005919 |
| 7 1 1 3 | 2 4 2 1 | 5 11 | (-) 1619 | -0.004682 |
| 7 1 1 3 | 3 5 1 1 | 3 12 | (-) 1637 | -0.003236 |
| 5 1 3 3 | 2 2 1 1 | 12 9 | (-) 1586 | -0.004132 |
| 5 1 3 3 | 6 3 1 1 | 16 10 | (+) 1610 | 0.003666 |
| 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | -0.013528 |
| 5 1 3 3 | 4 4 1 1 | 14 11 | (+) 1628 | 0.003988 |
| 5 1 3 3 | 4 4 1 1 | 14 11 | (-) 1628 | -0.006245 |
| 5 1 3 3 | 2 5 1 1 | 12 12 | (-) 1646 | -0.005267 |
| 3 1 5 3 | 2 1 2 1 | 20 8 | (-) 1574 | 0.003134 |
| 3 1 5 3 | 1 3 1 1 | 17 10 | (+) 1611 | -0.003549 |
| 3 1 5 3 | 1 3 1 1 | 17 10 | (-) 1611 | -0.004516 |
| 3 1 5 3 | 2 5 2 1 | 20 12 | (-) 1654 | 0.003063 |
| 7 7 1 5 | 1 1 1 1 | 1 13 | (-) 1655 | 0.003800 |
| 8 7 2 5 | 1 1 1 1 | 10 13 | (-) 1664 | 0.010880 |
| 3 7 5 5 | 2 3 1 2 | 18 18 | (-) 1772 | 0.005071 |
| 6 4 3 1 | 1 1 1 3 | 7 3 | (+) 1803 | -0.004774 |
| 6 4 3 1 | 1 1 1 3 | 7 3 | (-) 1803 | -0.006660 |
| 6 4 3 1 | 2 1 1 3 | 8 3 | (+) 1804 | -0.003137 |
| 6 4 3 1 | 2 1 1 3 | 8 3 | (-) 1804 | -0.004209 |
| 4 4 5 1 | 1 1 2 3 | 11 3 | (-) 1807 | 0.004322 |
| 8 3 1 2 | 1 1 3 1 | 3 4 | (+) 1810 | -0.004197 |
| 8 3 1 2 | 1 1 3 1 | 3 4 | (-) 1810 | -0.007008 |
| 6 3 3 2 | 3 1 1 1 | 9 4 | (-) 1816 | 0.003586 |
| 8 2 1 3 | 1 1 1 1 | 1 6 | (+) 1830 | 0.004774 |
| 8 2 1 3 | 1 1 1 1 | 1 6 | (-) 1830 | 0.006660 |
| 8 2 1 3 | 1 1 2 1 | 2 6 | (+) 1831 | 0.003137 |
| 8 2 1 3 | 1 1 2 1 | 2 6 | (-) 1831 | 0.004209 |
| 8 2 1 3 | 1 1 3 1 | 3 6 | (+) 1832 | -0.006953 |
| 8 2 1 3 | 1 1 3 1 | 3 6 | (-) 1832 | -0.004322 |
| 8 2 1 3 | 1 2 1 1 | 1 7 | (+) 1841 | 0.003037 |
| 8 2 1 3 | 1 2 1 1 | 1 7 | (-) 1841 | -0.003586 |
| 7 2 2 3 | 1 1 1 1 | 4 6 | (+) 1833 | 0.004232 |
| 6 2 3 3 | 2 1 1 1 | 8 6 | (+) 1837 | 0.004197 |
| 6 2 3 3 | 2 1 1 1 | 8 6 | (-) 1837 | 0.007008 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9889
Printed all single excitations greater than 0.199454
Printed all double excitations greater than 0.002953
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.9553 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.7112 %
Double Excitation Contribution (+/-): 0.3348 % / 5.9540 %
||T1||/||T2|| : 3.8602
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 | | 0.947753 |
+-----------------------------------------------------------------------------+
| 6 1 1 2 | 1 1 2 1 | 4 7 | (-) 1178 | -0.147019 |
| 7 4 1 2 | 1 1 2 1 | 4 7 | (-) 1538 | -0.147019 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9703
Printed all single excitations greater than 0.193609
Printed all double excitations greater than 0.050155
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= 0.770095
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.317435 8.637840
2 0.365212 9.937933
3 0.770112 20.955823
Converged root to diff. -0.000018 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -108.507057337800433
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6378 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4819 %
Double Excitation Contribution (+/-): 0.1302 % / 0.3880 %
||T1||/||T2|| : 13.8562
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 19 | | 0.695354 |
| 7 3 | 1 1 | 22 | | 0.695354 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 5 3 2 3 | 11 13 | (-) 419 | 0.005330 |
| 5 1 1 1 | 6 3 2 3 | 12 13 | (-) 420 | -0.005442 |
| 5 1 1 1 | 1 3 3 3 | 13 13 | (-) 421 | 0.005330 |
| 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 422 | -0.005442 |
| 1 1 5 1 | 3 1 2 2 | 32 6 | (-) 202 | -0.003319 |
| 1 1 5 1 | 5 1 2 2 | 34 6 | (-) 204 | -0.003319 |
| 1 1 5 1 | 2 3 1 2 | 26 8 | (-) 264 | -0.003761 |
| 1 1 5 1 | 4 3 1 2 | 28 8 | (-) 266 | -0.003761 |
| 6 2 2 2 | 2 2 1 1 | 20 17 | (+) 564 | -0.003940 |
| 7 2 3 2 | 1 2 1 1 | 22 17 | (+) 566 | 0.003247 |
| 1 2 5 2 | 1 2 1 1 | 25 17 | (-) 569 | -0.005175 |
| 1 2 5 2 | 1 2 2 1 | 30 17 | (-) 574 | 0.010800 |
| 1 2 5 2 | 3 2 2 1 | 32 17 | (-) 576 | 0.008678 |
| 1 2 5 2 | 4 2 2 1 | 33 17 | (-) 577 | -0.002953 |
| 5 3 1 3 | 1 1 2 1 | 7 18 | (-) 585 | 0.003011 |
| 5 3 1 3 | 3 2 1 1 | 3 19 | (-) 615 | -0.006288 |
| 5 3 1 3 | 4 2 1 1 | 4 19 | (-) 616 | 0.003708 |
| 5 3 1 3 | 5 2 1 1 | 5 19 | (-) 617 | -0.003453 |
| 7 3 3 3 | 1 1 1 1 | 22 18 | (+) 600 | -0.003127 |
| 7 3 3 3 | 1 1 1 1 | 22 18 | (-) 600 | 0.003255 |
| 7 3 3 3 | 2 1 1 1 | 23 18 | (+) 601 | 0.005607 |
| 7 3 3 3 | 2 1 1 1 | 23 18 | (-) 601 | -0.008225 |
| 5 5 1 5 | 5 1 2 1 | 11 20 | (+) 657 | -0.003940 |
| 5 5 1 5 | 1 1 3 1 | 13 20 | (+) 659 | -0.003247 |
| 5 5 1 5 | 4 1 3 1 | 16 20 | (-) 662 | -0.005175 |
| 5 5 1 5 | 1 2 3 1 | 13 21 | (+) 693 | -0.003127 |
| 5 5 1 5 | 1 2 3 1 | 13 21 | (-) 693 | 0.003255 |
| 5 5 1 5 | 2 2 3 1 | 14 21 | (+) 694 | 0.005607 |
| 5 5 1 5 | 2 2 3 1 | 14 21 | (-) 694 | -0.008225 |
| 5 5 1 5 | 6 2 3 1 | 18 21 | (+) 698 | 0.011029 |
| 6 5 2 5 | 3 1 1 1 | 21 20 | (-) 667 | 0.008678 |
| 6 5 2 5 | 1 2 1 1 | 19 21 | (+) 699 | -0.003186 |
| 7 5 3 5 | 1 1 1 1 | 22 20 | (+) 668 | -0.009978 |
| 7 5 3 5 | 1 1 1 1 | 22 20 | (-) 668 | -0.002953 |
| 7 5 3 5 | 2 1 1 1 | 23 20 | (-) 669 | 0.010800 |
| 1 5 5 5 | 3 1 2 1 | 32 20 | (-) 678 | 0.003011 |
| 1 5 5 5 | 4 2 1 1 | 28 21 | (-) 708 | -0.006288 |
| 1 5 5 5 | 5 2 1 1 | 29 21 | (-) 709 | 0.003708 |
| 1 5 5 5 | 1 2 2 1 | 30 21 | (-) 710 | -0.003453 |
| 1 5 5 5 | 4 3 1 2 | 28 28 | (-) 946 | -0.005305 |
| 1 5 5 5 | 5 3 1 2 | 29 28 | (-) 947 | 0.004230 |
| 1 5 5 5 | 1 3 2 2 | 30 28 | (-) 948 | -0.005305 |
| 1 5 5 5 | 2 3 2 2 | 31 28 | (-) 949 | 0.004230 |
| 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 1115 | -0.003426 |
| 6 2 1 1 | 3 2 1 2 | 3 4 | (-) 1117 | 0.011189 |
| 6 2 1 1 | 1 2 2 2 | 4 4 | (-) 1118 | 0.003671 |
| 6 2 1 1 | 3 2 2 2 | 6 4 | (-) 1120 | -0.011189 |
| 5 2 2 1 | 1 2 1 2 | 10 4 | (-) 1124 | -0.005945 |
| 5 2 2 1 | 2 2 1 2 | 11 4 | (-) 1125 | -0.003298 |
| 5 2 2 1 | 3 2 1 3 | 12 6 | (+) 1166 | -0.003401 |
| 5 2 2 1 | 5 2 1 3 | 14 6 | (-) 1168 | -0.004018 |
| 5 2 2 1 | 6 2 1 3 | 15 6 | (-) 1169 | -0.003860 |
| 8 2 3 1 | 1 2 1 3 | 16 6 | (-) 1170 | 0.004060 |
| 2 2 5 1 | 1 1 1 2 | 17 3 | (-) 1111 | 0.004125 |
| 2 2 5 1 | 2 1 1 2 | 18 3 | (-) 1112 | 0.004659 |
| 2 2 5 1 | 1 1 2 2 | 19 3 | (-) 1113 | -0.002982 |
| 2 2 5 1 | 2 1 2 2 | 20 3 | (-) 1114 | -0.005526 |
| 2 2 5 1 | 1 2 1 3 | 17 6 | (-) 1171 | 0.007246 |
| 2 2 5 1 | 2 2 1 3 | 18 6 | (-) 1172 | 0.003211 |
| 2 2 5 1 | 2 2 2 3 | 20 6 | (-) 1174 | -0.007246 |
| 6 1 1 2 | 3 4 2 1 | 6 10 | (+) 1240 | 0.006088 |
| 5 1 2 2 | 5 1 1 1 | 14 7 | (-) 1188 | 0.003082 |
| 5 1 2 2 | 5 5 1 1 | 14 11 | (-) 1268 | -0.005134 |
| 8 1 3 2 | 1 4 1 1 | 16 10 | (+) 1250 | 0.004439 |
| 8 1 3 2 | 1 4 1 1 | 16 10 | (-) 1250 | -0.005984 |
| 2 1 5 2 | 2 2 2 1 | 20 8 | (-) 1214 | 0.003198 |
| 2 1 5 2 | 2 3 1 1 | 18 9 | (+) 1232 | 0.003114 |
| 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | -0.013030 |
| 2 1 5 2 | 1 3 2 1 | 19 9 | (+) 1233 | -0.003543 |
| 2 1 5 2 | 1 3 2 1 | 19 9 | (-) 1233 | -0.004466 |
| 2 1 5 2 | 1 4 1 1 | 17 10 | (+) 1251 | 0.003213 |
| 6 4 1 3 | 2 1 1 1 | 2 12 | (-) 1276 | -0.003212 |
| 5 4 2 3 | 3 1 1 1 | 12 12 | (-) 1286 | -0.011092 |
| 6 6 1 5 | 3 3 2 1 | 6 15 | (-) 1340 | 0.011092 |
| 8 6 3 5 | 1 2 1 1 | 16 14 | (-) 1330 | 0.003212 |
| 2 6 5 5 | 1 2 2 1 | 19 14 | (+) 1333 | 0.008048 |
| 2 6 5 5 | 2 3 1 2 | 18 18 | (-) 1412 | 0.005150 |
| 7 3 1 1 | 1 2 1 2 | 1 4 | (-) 1475 | -0.011189 |
| 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 1476 | -0.003426 |
| 7 3 1 1 | 1 2 2 2 | 4 4 | (-) 1478 | -0.011189 |
| 7 3 1 1 | 2 2 2 2 | 5 4 | (-) 1479 | 0.003671 |
| 8 3 2 1 | 1 2 1 2 | 10 4 | (-) 1484 | -0.005945 |
| 5 3 3 1 | 1 2 1 2 | 11 4 | (-) 1485 | -0.003298 |
| 5 3 3 1 | 2 2 1 3 | 12 6 | (+) 1526 | -0.003401 |
| 5 3 3 1 | 4 2 1 3 | 14 6 | (-) 1528 | -0.004018 |
| 5 3 3 1 | 5 2 1 3 | 15 6 | (-) 1529 | -0.007246 |
| 5 3 3 1 | 6 2 1 3 | 16 6 | (-) 1530 | -0.003860 |
| 3 3 5 1 | 1 1 1 2 | 17 3 | (-) 1471 | 0.004125 |
| 3 3 5 1 | 2 1 1 2 | 18 3 | (-) 1472 | 0.004659 |
| 3 3 5 1 | 1 1 2 2 | 19 3 | (-) 1473 | -0.002982 |
| 3 3 5 1 | 2 1 2 2 | 20 3 | (-) 1474 | -0.005526 |
| 3 3 5 1 | 1 2 1 3 | 17 6 | (-) 1531 | 0.004060 |
| 3 3 5 1 | 2 2 1 3 | 18 6 | (-) 1532 | -0.007246 |
| 3 3 5 1 | 1 2 2 3 | 19 6 | (-) 1533 | 0.003211 |
| 5 4 3 2 | 5 1 1 1 | 15 7 | (-) 1549 | 0.003082 |
| 7 1 1 3 | 2 2 3 1 | 8 9 | (-) 1582 | 0.003212 |
| 7 1 1 3 | 1 4 2 1 | 4 11 | (+) 1618 | 0.006088 |
| 5 1 3 3 | 6 3 1 1 | 16 10 | (+) 1610 | 0.003114 |
| 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | -0.013030 |
| 5 1 3 3 | 4 4 1 1 | 14 11 | (+) 1628 | 0.004439 |
| 5 1 3 3 | 4 4 1 1 | 14 11 | (-) 1628 | -0.005984 |
| 5 1 3 3 | 5 4 1 1 | 15 11 | (+) 1629 | 0.003213 |
| 5 1 3 3 | 2 5 1 1 | 12 12 | (-) 1646 | -0.005134 |
| 3 1 5 3 | 2 1 2 1 | 20 8 | (-) 1574 | 0.003198 |
| 3 1 5 3 | 2 2 1 1 | 18 9 | (-) 1592 | 0.011092 |
| 3 1 5 3 | 1 3 1 1 | 17 10 | (+) 1611 | -0.003543 |
| 3 1 5 3 | 1 3 1 1 | 17 10 | (-) 1611 | -0.004466 |
| 3 1 5 3 | 2 5 2 1 | 20 12 | (-) 1654 | 0.003212 |
| 7 7 1 5 | 1 1 1 1 | 1 13 | (+) 1655 | -0.008048 |
| 8 7 2 5 | 1 1 1 1 | 10 13 | (-) 1664 | 0.011092 |
| 3 7 5 5 | 2 3 1 2 | 18 18 | (-) 1772 | 0.005150 |
| 6 4 3 1 | 1 1 1 3 | 7 3 | (+) 1803 | -0.003247 |
| 8 2 1 3 | 1 1 1 1 | 1 6 | (+) 1830 | -0.003247 |
| 8 2 1 3 | 1 2 1 1 | 1 7 | (+) 1841 | -0.011029 |
| 8 2 1 3 | 1 2 2 1 | 2 7 | (+) 1842 | 0.003186 |
| 7 2 2 3 | 1 1 1 1 | 4 6 | (+) 1833 | 0.009978 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.199481
Printed all double excitations greater than 0.002879
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.9379 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4550 %
Double Excitation Contribution (+/-): 0.0912 % / 0.4539 %
||T1||/||T2|| : 13.5083
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 19 | | -0.697649 |
| 7 3 | 1 1 | 22 | | 0.697649 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 5 3 2 3 | 11 13 | (-) 419 | -0.005131 |
| 5 1 1 1 | 6 3 2 3 | 12 13 | (-) 420 | 0.005451 |
| 5 1 1 1 | 1 3 3 3 | 13 13 | (-) 421 | 0.005131 |
| 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 422 | -0.005451 |
| 1 1 5 1 | 2 3 1 2 | 26 8 | (-) 264 | 0.003977 |
| 1 1 5 1 | 4 3 1 2 | 28 8 | (-) 266 | -0.003977 |
| 6 2 2 2 | 2 2 1 1 | 20 17 | (+) 564 | 0.004334 |
| 7 2 3 2 | 1 2 1 1 | 22 17 | (+) 566 | -0.003478 |
| 1 2 5 2 | 1 2 1 1 | 25 17 | (-) 569 | 0.005865 |
| 1 2 5 2 | 1 2 2 1 | 30 17 | (-) 574 | -0.010520 |
| 1 2 5 2 | 3 2 2 1 | 32 17 | (-) 576 | 0.004467 |
| 1 2 5 2 | 4 2 2 1 | 33 17 | (-) 577 | -0.013040 |
| 5 3 1 3 | 6 1 1 1 | 6 18 | (-) 584 | -0.003803 |
| 5 3 1 3 | 1 1 2 1 | 7 18 | (-) 585 | -0.003704 |
| 5 3 1 3 | 5 1 3 1 | 17 18 | (-) 595 | 0.003003 |
| 5 3 1 3 | 3 2 1 1 | 3 19 | (-) 615 | 0.005914 |
| 5 3 1 3 | 4 2 1 1 | 4 19 | (-) 616 | -0.003948 |
| 5 3 1 3 | 5 2 1 1 | 5 19 | (-) 617 | 0.003532 |
| 7 3 3 3 | 1 1 1 1 | 22 18 | (+) 600 | 0.003254 |
| 7 3 3 3 | 1 1 1 1 | 22 18 | (-) 600 | -0.003095 |
| 7 3 3 3 | 2 1 1 1 | 23 18 | (+) 601 | -0.005398 |
| 7 3 3 3 | 2 1 1 1 | 23 18 | (-) 601 | 0.008137 |
| 1 3 5 3 | 5 1 1 1 | 29 18 | (-) 607 | 0.014254 |
| 1 3 5 3 | 1 1 2 1 | 30 18 | (-) 608 | -0.003959 |
| 5 5 1 5 | 5 1 2 1 | 11 20 | (+) 657 | -0.004334 |
| 5 5 1 5 | 1 1 3 1 | 13 20 | (+) 659 | -0.003478 |
| 5 5 1 5 | 4 1 3 1 | 16 20 | (-) 662 | -0.005865 |
| 5 5 1 5 | 2 2 2 1 | 8 21 | (-) 688 | -0.003003 |
| 5 5 1 5 | 1 2 3 1 | 13 21 | (+) 693 | -0.003254 |
| 5 5 1 5 | 1 2 3 1 | 13 21 | (-) 693 | 0.003095 |
| 5 5 1 5 | 2 2 3 1 | 14 21 | (+) 694 | 0.005398 |
| 5 5 1 5 | 2 2 3 1 | 14 21 | (-) 694 | -0.008137 |
| 5 5 1 5 | 6 2 3 1 | 18 21 | (+) 698 | 0.003037 |
| 5 5 1 5 | 6 2 3 1 | 18 21 | (-) 698 | -0.014254 |
| 6 5 2 5 | 3 1 1 1 | 21 20 | (+) 667 | -0.006953 |
| 6 5 2 5 | 3 1 1 1 | 21 20 | (-) 667 | -0.004467 |
| 6 5 2 5 | 1 2 1 1 | 19 21 | (-) 699 | 0.003959 |
| 7 5 3 5 | 1 1 1 1 | 22 20 | (+) 668 | 0.004232 |
| 7 5 3 5 | 1 1 1 1 | 22 20 | (-) 668 | 0.013040 |
| 7 5 3 5 | 2 1 1 1 | 23 20 | (-) 669 | 0.010520 |
| 1 5 5 5 | 2 1 2 1 | 31 20 | (-) 677 | 0.003803 |
| 1 5 5 5 | 3 1 2 1 | 32 20 | (-) 678 | 0.003704 |
| 1 5 5 5 | 4 2 1 1 | 28 21 | (-) 708 | -0.005914 |
| 1 5 5 5 | 5 2 1 1 | 29 21 | (-) 709 | 0.003948 |
| 1 5 5 5 | 1 2 2 1 | 30 21 | (-) 710 | -0.003532 |
| 1 5 5 5 | 4 3 1 2 | 28 28 | (-) 946 | 0.005127 |
| 1 5 5 5 | 5 3 1 2 | 29 28 | (-) 947 | -0.004079 |
| 1 5 5 5 | 1 3 2 2 | 30 28 | (-) 948 | -0.005127 |
| 1 5 5 5 | 2 3 2 2 | 31 28 | (-) 949 | 0.004079 |
| 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 1115 | 0.003394 |
| 6 2 1 1 | 3 2 1 2 | 3 4 | (-) 1117 | -0.011382 |
| 6 2 1 1 | 1 2 2 2 | 4 4 | (-) 1118 | -0.003717 |
| 6 2 1 1 | 3 2 2 2 | 6 4 | (-) 1120 | 0.004272 |
| 5 2 2 1 | 1 2 1 2 | 10 4 | (-) 1124 | 0.005621 |
| 5 2 2 1 | 2 2 1 2 | 11 4 | (-) 1125 | 0.003452 |
| 5 2 2 1 | 3 2 1 3 | 12 6 | (+) 1166 | 0.003704 |
| 5 2 2 1 | 5 2 1 3 | 14 6 | (-) 1168 | 0.004080 |
| 5 2 2 1 | 6 2 1 3 | 15 6 | (-) 1169 | 0.003713 |
| 8 2 3 1 | 1 2 1 3 | 16 6 | (-) 1170 | -0.004191 |
| 2 2 5 1 | 1 1 1 2 | 17 3 | (-) 1111 | -0.004226 |
| 2 2 5 1 | 2 1 1 2 | 18 3 | (-) 1112 | -0.004727 |
| 2 2 5 1 | 1 1 2 2 | 19 3 | (-) 1113 | 0.003006 |
| 2 2 5 1 | 2 1 2 2 | 20 3 | (-) 1114 | 0.005465 |
| 2 2 5 1 | 1 2 1 3 | 17 6 | (-) 1171 | -0.007094 |
| 2 2 5 1 | 2 2 1 3 | 18 6 | (-) 1172 | -0.003213 |
| 6 1 1 2 | 3 4 2 1 | 6 10 | (+) 1240 | -0.005919 |
| 5 1 2 2 | 5 1 1 1 | 14 7 | (-) 1188 | -0.003054 |
| 5 1 2 2 | 5 3 1 1 | 14 9 | (-) 1228 | 0.005614 |
| 5 1 2 2 | 3 4 1 1 | 12 10 | (-) 1246 | 0.004682 |
| 5 1 2 2 | 1 5 1 1 | 10 11 | (-) 1264 | 0.003236 |
| 5 1 2 2 | 5 5 1 1 | 14 11 | (-) 1268 | 0.005267 |
| 8 1 3 2 | 1 4 1 1 | 16 10 | (+) 1250 | -0.003988 |
| 8 1 3 2 | 1 4 1 1 | 16 10 | (-) 1250 | 0.006245 |
| 2 1 5 2 | 2 2 2 1 | 20 8 | (-) 1214 | -0.003134 |
| 2 1 5 2 | 2 3 1 1 | 18 9 | (+) 1232 | -0.003666 |
| 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | 0.013528 |
| 2 1 5 2 | 1 3 2 1 | 19 9 | (+) 1233 | 0.003549 |
| 2 1 5 2 | 1 3 2 1 | 19 9 | (-) 1233 | 0.004516 |
| 6 4 1 3 | 2 1 1 1 | 2 12 | (-) 1276 | 0.003063 |
| 6 4 1 3 | 2 1 3 1 | 8 12 | (-) 1282 | 0.003800 |
| 5 4 2 3 | 3 1 1 1 | 12 12 | (-) 1286 | 0.010880 |
| 8 6 3 5 | 1 2 1 1 | 16 14 | (-) 1330 | 0.003370 |
| 2 6 5 5 | 1 2 2 1 | 19 14 | (-) 1333 | -0.004132 |
| 2 6 5 5 | 2 3 1 2 | 18 18 | (-) 1412 | -0.005071 |
| 7 3 1 1 | 1 2 1 2 | 1 4 | (-) 1475 | -0.004272 |
| 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 1476 | -0.003394 |
| 7 3 1 1 | 1 2 2 2 | 4 4 | (-) 1478 | -0.011382 |
| 7 3 1 1 | 2 2 2 2 | 5 4 | (-) 1479 | 0.003717 |
| 8 3 2 1 | 1 2 1 2 | 10 4 | (-) 1484 | -0.005621 |
| 5 3 3 1 | 1 2 1 2 | 11 4 | (-) 1485 | -0.003452 |
| 5 3 3 1 | 2 2 1 3 | 12 6 | (+) 1526 | -0.003704 |
| 5 3 3 1 | 4 2 1 3 | 14 6 | (-) 1528 | -0.004080 |
| 5 3 3 1 | 6 2 1 3 | 16 6 | (-) 1530 | -0.003713 |
| 3 3 5 1 | 1 1 1 2 | 17 3 | (-) 1471 | 0.004226 |
| 3 3 5 1 | 2 1 1 2 | 18 3 | (-) 1472 | 0.004727 |
| 3 3 5 1 | 1 1 2 2 | 19 3 | (-) 1473 | -0.003006 |
| 3 3 5 1 | 2 1 2 2 | 20 3 | (-) 1474 | -0.005465 |
| 3 3 5 1 | 1 2 1 3 | 17 6 | (-) 1531 | 0.004191 |
| 3 3 5 1 | 2 2 1 3 | 18 6 | (-) 1532 | -0.007094 |
| 3 3 5 1 | 1 2 2 3 | 19 6 | (-) 1533 | 0.003213 |
| 5 4 3 2 | 5 1 1 1 | 15 7 | (-) 1549 | 0.003054 |
| 7 1 1 3 | 2 2 3 1 | 8 9 | (-) 1582 | -0.003370 |
| 7 1 1 3 | 1 3 3 1 | 7 10 | (-) 1601 | -0.005614 |
| 7 1 1 3 | 1 4 2 1 | 4 11 | (+) 1618 | 0.005919 |
| 7 1 1 3 | 2 4 2 1 | 5 11 | (-) 1619 | -0.004682 |
| 7 1 1 3 | 3 5 1 1 | 3 12 | (-) 1637 | -0.003236 |
| 5 1 3 3 | 2 2 1 1 | 12 9 | (-) 1586 | -0.004132 |
| 5 1 3 3 | 6 3 1 1 | 16 10 | (+) 1610 | 0.003666 |
| 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | -0.013528 |
| 5 1 3 3 | 4 4 1 1 | 14 11 | (+) 1628 | 0.003988 |
| 5 1 3 3 | 4 4 1 1 | 14 11 | (-) 1628 | -0.006245 |
| 5 1 3 3 | 2 5 1 1 | 12 12 | (-) 1646 | -0.005267 |
| 3 1 5 3 | 2 1 2 1 | 20 8 | (-) 1574 | 0.003134 |
| 3 1 5 3 | 1 3 1 1 | 17 10 | (+) 1611 | -0.003549 |
| 3 1 5 3 | 1 3 1 1 | 17 10 | (-) 1611 | -0.004516 |
| 3 1 5 3 | 2 5 2 1 | 20 12 | (-) 1654 | 0.003063 |
| 7 7 1 5 | 1 1 1 1 | 1 13 | (-) 1655 | 0.003800 |
| 8 7 2 5 | 1 1 1 1 | 10 13 | (-) 1664 | 0.010880 |
| 3 7 5 5 | 2 3 1 2 | 18 18 | (-) 1772 | 0.005071 |
| 6 4 3 1 | 1 1 1 3 | 7 3 | (+) 1803 | -0.004774 |
| 6 4 3 1 | 1 1 1 3 | 7 3 | (-) 1803 | -0.006660 |
| 6 4 3 1 | 2 1 1 3 | 8 3 | (+) 1804 | -0.003137 |
| 6 4 3 1 | 2 1 1 3 | 8 3 | (-) 1804 | -0.004209 |
| 4 4 5 1 | 1 1 2 3 | 11 3 | (-) 1807 | 0.004322 |
| 8 3 1 2 | 1 1 3 1 | 3 4 | (+) 1810 | -0.004197 |
| 8 3 1 2 | 1 1 3 1 | 3 4 | (-) 1810 | -0.007008 |
| 6 3 3 2 | 3 1 1 1 | 9 4 | (-) 1816 | 0.003586 |
| 8 2 1 3 | 1 1 1 1 | 1 6 | (+) 1830 | 0.004774 |
| 8 2 1 3 | 1 1 1 1 | 1 6 | (-) 1830 | 0.006660 |
| 8 2 1 3 | 1 1 2 1 | 2 6 | (+) 1831 | 0.003137 |
| 8 2 1 3 | 1 1 2 1 | 2 6 | (-) 1831 | 0.004209 |
| 8 2 1 3 | 1 1 3 1 | 3 6 | (+) 1832 | -0.006953 |
| 8 2 1 3 | 1 1 3 1 | 3 6 | (-) 1832 | -0.004322 |
| 8 2 1 3 | 1 2 1 1 | 1 7 | (+) 1841 | 0.003037 |
| 8 2 1 3 | 1 2 1 1 | 1 7 | (-) 1841 | -0.003586 |
| 7 2 2 3 | 1 1 1 1 | 4 6 | (+) 1833 | 0.004232 |
| 6 2 3 3 | 2 1 1 1 | 8 6 | (+) 1837 | 0.004197 |
| 6 2 3 3 | 2 1 1 1 | 8 6 | (-) 1837 | 0.007008 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9889
Printed all single excitations greater than 0.199454
Printed all double excitations greater than 0.002953
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.9558 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.7144 %
Double Excitation Contribution (+/-): 0.3346 % / 5.9510 %
||T1||/||T2|| : 3.8613
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 | | 0.947777 |
+-----------------------------------------------------------------------------+
| 6 1 1 2 | 1 1 2 1 | 4 7 | (-) 1178 | -0.146984 |
| 7 4 1 2 | 1 1 2 1 | 4 7 | (-) 1538 | -0.146984 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9703
Printed all single excitations greater than 0.193612
Printed all double excitations greater than 0.050142
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= 0.365212
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.318273 8.660650
2 0.366512 9.973303
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= 0.366512
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.318271 8.660595
2 0.366509 9.973212
Converged root to diff. 0.000003 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -108.910660867630796
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6606 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4853 %
Double Excitation Contribution (+/-): 0.1296 % / 0.3851 %
||T1||/||T2|| : 13.9028
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 19 | | 0.695296 |
| 7 3 | 1 1 | 22 | | 0.695296 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 5 3 2 3 | 11 13 | (-) 419 | 0.005333 |
| 5 1 1 1 | 6 3 2 3 | 12 13 | (-) 420 | -0.005443 |
| 5 1 1 1 | 1 3 3 3 | 13 13 | (-) 421 | 0.005333 |
| 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 422 | -0.005443 |
| 1 1 5 1 | 3 1 2 2 | 32 6 | (-) 202 | -0.003333 |
| 1 1 5 1 | 5 1 2 2 | 34 6 | (-) 204 | -0.003333 |
| 1 1 5 1 | 2 3 1 2 | 26 8 | (-) 264 | -0.003766 |
| 1 1 5 1 | 4 3 1 2 | 28 8 | (-) 266 | -0.003766 |
| 6 2 2 2 | 2 2 1 1 | 20 17 | (+) 564 | -0.003921 |
| 7 2 3 2 | 1 2 1 1 | 22 17 | (+) 566 | 0.003239 |
| 1 2 5 2 | 1 2 1 1 | 25 17 | (-) 569 | -0.005099 |
| 1 2 5 2 | 1 2 2 1 | 30 17 | (-) 574 | 0.010705 |
| 1 2 5 2 | 3 2 2 1 | 32 17 | (-) 576 | 0.008578 |
| 1 2 5 2 | 4 2 2 1 | 33 17 | (-) 577 | -0.002921 |
| 5 3 1 3 | 1 1 2 1 | 7 18 | (-) 585 | 0.002993 |
| 5 3 1 3 | 3 2 1 1 | 3 19 | (-) 615 | -0.006270 |
| 5 3 1 3 | 4 2 1 1 | 4 19 | (-) 616 | 0.003706 |
| 5 3 1 3 | 5 2 1 1 | 5 19 | (-) 617 | -0.003446 |
| 7 3 3 3 | 1 1 1 1 | 22 18 | (+) 600 | -0.003111 |
| 7 3 3 3 | 1 1 1 1 | 22 18 | (-) 600 | 0.003241 |
| 7 3 3 3 | 2 1 1 1 | 23 18 | (+) 601 | 0.005587 |
| 7 3 3 3 | 2 1 1 1 | 23 18 | (-) 601 | -0.008199 |
| 5 5 1 5 | 5 1 2 1 | 11 20 | (+) 657 | -0.003921 |
| 5 5 1 5 | 1 1 3 1 | 13 20 | (+) 659 | -0.003239 |
| 5 5 1 5 | 4 1 3 1 | 16 20 | (-) 662 | -0.005099 |
| 5 5 1 5 | 1 2 3 1 | 13 21 | (+) 693 | -0.003111 |
| 5 5 1 5 | 1 2 3 1 | 13 21 | (-) 693 | 0.003241 |
| 5 5 1 5 | 2 2 3 1 | 14 21 | (+) 694 | 0.005587 |
| 5 5 1 5 | 2 2 3 1 | 14 21 | (-) 694 | -0.008199 |
| 5 5 1 5 | 6 2 3 1 | 18 21 | (+) 698 | 0.010959 |
| 6 5 2 5 | 3 1 1 1 | 21 20 | (-) 667 | 0.008578 |
| 6 5 2 5 | 1 2 1 1 | 19 21 | (+) 699 | -0.003169 |
| 7 5 3 5 | 1 1 1 1 | 22 20 | (+) 668 | -0.010007 |
| 7 5 3 5 | 1 1 1 1 | 22 20 | (-) 668 | -0.002921 |
| 7 5 3 5 | 2 1 1 1 | 23 20 | (-) 669 | 0.010705 |
| 1 5 5 5 | 3 1 2 1 | 32 20 | (-) 678 | 0.002993 |
| 1 5 5 5 | 4 2 1 1 | 28 21 | (-) 708 | -0.006270 |
| 1 5 5 5 | 5 2 1 1 | 29 21 | (-) 709 | 0.003706 |
| 1 5 5 5 | 1 2 2 1 | 30 21 | (-) 710 | -0.003446 |
| 1 5 5 5 | 4 3 1 2 | 28 28 | (-) 946 | -0.005319 |
| 1 5 5 5 | 5 3 1 2 | 29 28 | (-) 947 | 0.004244 |
| 1 5 5 5 | 1 3 2 2 | 30 28 | (-) 948 | -0.005319 |
| 1 5 5 5 | 2 3 2 2 | 31 28 | (-) 949 | 0.004244 |
| 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 1115 | -0.003407 |
| 6 2 1 1 | 3 2 1 2 | 3 4 | (-) 1117 | 0.011164 |
| 6 2 1 1 | 1 2 2 2 | 4 4 | (-) 1118 | 0.003666 |
| 6 2 1 1 | 3 2 2 2 | 6 4 | (-) 1120 | -0.011164 |
| 5 2 2 1 | 1 2 1 2 | 10 4 | (-) 1124 | -0.005897 |
| 5 2 2 1 | 2 2 1 2 | 11 4 | (-) 1125 | -0.003276 |
| 5 2 2 1 | 3 2 1 3 | 12 6 | (+) 1166 | -0.003395 |
| 5 2 2 1 | 5 2 1 3 | 14 6 | (-) 1168 | -0.004017 |
| 5 2 2 1 | 6 2 1 3 | 15 6 | (-) 1169 | -0.003831 |
| 8 2 3 1 | 1 2 1 3 | 16 6 | (-) 1170 | 0.004051 |
| 2 2 5 1 | 1 1 1 2 | 17 3 | (-) 1111 | 0.004120 |
| 2 2 5 1 | 2 1 1 2 | 18 3 | (-) 1112 | 0.004651 |
| 2 2 5 1 | 1 1 2 2 | 19 3 | (-) 1113 | -0.002952 |
| 2 2 5 1 | 2 1 2 2 | 20 3 | (-) 1114 | -0.005522 |
| 2 2 5 1 | 1 2 1 3 | 17 6 | (-) 1171 | 0.007232 |
| 2 2 5 1 | 2 2 1 3 | 18 6 | (-) 1172 | 0.003212 |
| 2 2 5 1 | 2 2 2 3 | 20 6 | (-) 1174 | -0.007232 |
| 6 1 1 2 | 3 4 2 1 | 6 10 | (+) 1240 | 0.006094 |
| 5 1 2 2 | 5 1 1 1 | 14 7 | (-) 1188 | 0.003076 |
| 5 1 2 2 | 5 5 1 1 | 14 11 | (-) 1268 | -0.005108 |
| 8 1 3 2 | 1 4 1 1 | 16 10 | (+) 1250 | 0.004377 |
| 8 1 3 2 | 1 4 1 1 | 16 10 | (-) 1250 | -0.005929 |
| 2 1 5 2 | 2 2 2 1 | 20 8 | (-) 1214 | 0.003196 |
| 2 1 5 2 | 2 3 1 1 | 18 9 | (+) 1232 | 0.003031 |
| 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | -0.012908 |
| 2 1 5 2 | 1 3 2 1 | 19 9 | (+) 1233 | -0.003528 |
| 2 1 5 2 | 1 3 2 1 | 19 9 | (-) 1233 | -0.004440 |
| 2 1 5 2 | 1 4 1 1 | 17 10 | (+) 1251 | 0.003210 |
| 6 4 1 3 | 2 1 1 1 | 2 12 | (-) 1276 | -0.003213 |
| 5 4 2 3 | 3 1 1 1 | 12 12 | (-) 1286 | -0.011073 |
| 6 6 1 5 | 3 3 2 1 | 6 15 | (-) 1340 | 0.011073 |
| 8 6 3 5 | 1 2 1 1 | 16 14 | (-) 1330 | 0.003213 |
| 2 6 5 5 | 1 2 2 1 | 19 14 | (+) 1333 | 0.008037 |
| 2 6 5 5 | 2 3 1 2 | 18 18 | (-) 1412 | 0.005148 |
| 7 3 1 1 | 1 2 1 2 | 1 4 | (-) 1475 | -0.011164 |
| 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 1476 | -0.003407 |
| 7 3 1 1 | 1 2 2 2 | 4 4 | (-) 1478 | -0.011164 |
| 7 3 1 1 | 2 2 2 2 | 5 4 | (-) 1479 | 0.003666 |
| 8 3 2 1 | 1 2 1 2 | 10 4 | (-) 1484 | -0.005897 |
| 5 3 3 1 | 1 2 1 2 | 11 4 | (-) 1485 | -0.003276 |
| 5 3 3 1 | 2 2 1 3 | 12 6 | (+) 1526 | -0.003395 |
| 5 3 3 1 | 4 2 1 3 | 14 6 | (-) 1528 | -0.004017 |
| 5 3 3 1 | 5 2 1 3 | 15 6 | (-) 1529 | -0.007232 |
| 5 3 3 1 | 6 2 1 3 | 16 6 | (-) 1530 | -0.003831 |
| 3 3 5 1 | 1 1 1 2 | 17 3 | (-) 1471 | 0.004120 |
| 3 3 5 1 | 2 1 1 2 | 18 3 | (-) 1472 | 0.004651 |
| 3 3 5 1 | 1 1 2 2 | 19 3 | (-) 1473 | -0.002952 |
| 3 3 5 1 | 2 1 2 2 | 20 3 | (-) 1474 | -0.005522 |
| 3 3 5 1 | 1 2 1 3 | 17 6 | (-) 1531 | 0.004051 |
| 3 3 5 1 | 2 2 1 3 | 18 6 | (-) 1532 | -0.007232 |
| 3 3 5 1 | 1 2 2 3 | 19 6 | (-) 1533 | 0.003212 |
| 5 4 3 2 | 5 1 1 1 | 15 7 | (-) 1549 | 0.003076 |
| 7 1 1 3 | 2 2 3 1 | 8 9 | (-) 1582 | 0.003213 |
| 7 1 1 3 | 1 4 2 1 | 4 11 | (+) 1618 | 0.006094 |
| 5 1 3 3 | 6 3 1 1 | 16 10 | (+) 1610 | 0.003031 |
| 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | -0.012908 |
| 5 1 3 3 | 4 4 1 1 | 14 11 | (+) 1628 | 0.004377 |
| 5 1 3 3 | 4 4 1 1 | 14 11 | (-) 1628 | -0.005929 |
| 5 1 3 3 | 5 4 1 1 | 15 11 | (+) 1629 | 0.003210 |
| 5 1 3 3 | 2 5 1 1 | 12 12 | (-) 1646 | -0.005108 |
| 3 1 5 3 | 2 1 2 1 | 20 8 | (-) 1574 | 0.003196 |
| 3 1 5 3 | 2 2 1 1 | 18 9 | (-) 1592 | 0.011073 |
| 3 1 5 3 | 1 3 1 1 | 17 10 | (+) 1611 | -0.003528 |
| 3 1 5 3 | 1 3 1 1 | 17 10 | (-) 1611 | -0.004440 |
| 3 1 5 3 | 2 5 2 1 | 20 12 | (-) 1654 | 0.003213 |
| 7 7 1 5 | 1 1 1 1 | 1 13 | (+) 1655 | -0.008037 |
| 8 7 2 5 | 1 1 1 1 | 10 13 | (-) 1664 | 0.011073 |
| 3 7 5 5 | 2 3 1 2 | 18 18 | (-) 1772 | 0.005148 |
| 6 4 3 1 | 1 1 1 3 | 7 3 | (+) 1803 | -0.003239 |
| 8 2 1 3 | 1 1 1 1 | 1 6 | (+) 1830 | -0.003239 |
| 8 2 1 3 | 1 2 1 1 | 1 7 | (+) 1841 | -0.010959 |
| 8 2 1 3 | 1 2 2 1 | 2 7 | (+) 1842 | 0.003169 |
| 7 2 2 3 | 1 1 1 1 | 4 6 | (+) 1833 | 0.010007 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.199485
Printed all double excitations greater than 0.002870
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.9732 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4577 %
Double Excitation Contribution (+/-): 0.0904 % / 0.4519 %
||T1||/||T2|| : 13.5429
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 19 | | -0.697609 |
| 7 3 | 1 1 | 22 | | 0.697609 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 5 3 2 3 | 11 13 | (-) 419 | -0.005136 |
| 5 1 1 1 | 6 3 2 3 | 12 13 | (-) 420 | 0.005458 |
| 5 1 1 1 | 1 3 3 3 | 13 13 | (-) 421 | 0.005136 |
| 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 422 | -0.005458 |
| 1 1 5 1 | 2 3 1 2 | 26 8 | (-) 264 | 0.003984 |
| 1 1 5 1 | 4 3 1 2 | 28 8 | (-) 266 | -0.003984 |
| 6 2 2 2 | 2 2 1 1 | 20 17 | (+) 564 | 0.004325 |
| 7 2 3 2 | 1 2 1 1 | 22 17 | (+) 566 | -0.003470 |
| 1 2 5 2 | 1 2 1 1 | 25 17 | (-) 569 | 0.005794 |
| 1 2 5 2 | 1 2 2 1 | 30 17 | (-) 574 | -0.010423 |
| 1 2 5 2 | 3 2 2 1 | 32 17 | (-) 576 | 0.004586 |
| 1 2 5 2 | 4 2 2 1 | 33 17 | (-) 577 | -0.013131 |
| 5 3 1 3 | 6 1 1 1 | 6 18 | (-) 584 | -0.003764 |
| 5 3 1 3 | 1 1 2 1 | 7 18 | (-) 585 | -0.003679 |
| 5 3 1 3 | 5 1 3 1 | 17 18 | (-) 595 | 0.002996 |
| 5 3 1 3 | 3 2 1 1 | 3 19 | (-) 615 | 0.005893 |
| 5 3 1 3 | 4 2 1 1 | 4 19 | (-) 616 | -0.003947 |
| 5 3 1 3 | 5 2 1 1 | 5 19 | (-) 617 | 0.003526 |
| 7 3 3 3 | 1 1 1 1 | 22 18 | (+) 600 | 0.003241 |
| 7 3 3 3 | 1 1 1 1 | 22 18 | (-) 600 | -0.003081 |
| 7 3 3 3 | 2 1 1 1 | 23 18 | (+) 601 | -0.005382 |
| 7 3 3 3 | 2 1 1 1 | 23 18 | (-) 601 | 0.008114 |
| 1 3 5 3 | 5 1 1 1 | 29 18 | (-) 607 | 0.014197 |
| 1 3 5 3 | 1 1 2 1 | 30 18 | (-) 608 | -0.003952 |
| 5 5 1 5 | 5 1 2 1 | 11 20 | (+) 657 | -0.004325 |
| 5 5 1 5 | 1 1 3 1 | 13 20 | (+) 659 | -0.003470 |
| 5 5 1 5 | 4 1 3 1 | 16 20 | (-) 662 | -0.005794 |
| 5 5 1 5 | 2 2 2 1 | 8 21 | (-) 688 | -0.002996 |
| 5 5 1 5 | 1 2 3 1 | 13 21 | (+) 693 | -0.003241 |
| 5 5 1 5 | 1 2 3 1 | 13 21 | (-) 693 | 0.003081 |
| 5 5 1 5 | 2 2 3 1 | 14 21 | (+) 694 | 0.005382 |
| 5 5 1 5 | 2 2 3 1 | 14 21 | (-) 694 | -0.008114 |
| 5 5 1 5 | 6 2 3 1 | 18 21 | (+) 698 | 0.003022 |
| 5 5 1 5 | 6 2 3 1 | 18 21 | (-) 698 | -0.014197 |
| 6 5 2 5 | 3 1 1 1 | 21 20 | (+) 667 | -0.006846 |
| 6 5 2 5 | 3 1 1 1 | 21 20 | (-) 667 | -0.004586 |
| 6 5 2 5 | 1 2 1 1 | 19 21 | (-) 699 | 0.003952 |
| 7 5 3 5 | 1 1 1 1 | 22 20 | (+) 668 | 0.004190 |
| 7 5 3 5 | 1 1 1 1 | 22 20 | (-) 668 | 0.013131 |
| 7 5 3 5 | 2 1 1 1 | 23 20 | (-) 669 | 0.010423 |
| 1 5 5 5 | 2 1 2 1 | 31 20 | (-) 677 | 0.003764 |
| 1 5 5 5 | 3 1 2 1 | 32 20 | (-) 678 | 0.003679 |
| 1 5 5 5 | 4 2 1 1 | 28 21 | (-) 708 | -0.005893 |
| 1 5 5 5 | 5 2 1 1 | 29 21 | (-) 709 | 0.003947 |
| 1 5 5 5 | 1 2 2 1 | 30 21 | (-) 710 | -0.003526 |
| 1 5 5 5 | 4 3 1 2 | 28 28 | (-) 946 | 0.005139 |
| 1 5 5 5 | 5 3 1 2 | 29 28 | (-) 947 | -0.004091 |
| 1 5 5 5 | 1 3 2 2 | 30 28 | (-) 948 | -0.005139 |
| 1 5 5 5 | 2 3 2 2 | 31 28 | (-) 949 | 0.004091 |
| 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 1115 | 0.003377 |
| 6 2 1 1 | 3 2 1 2 | 3 4 | (-) 1117 | -0.011356 |
| 6 2 1 1 | 1 2 2 2 | 4 4 | (-) 1118 | -0.003714 |
| 6 2 1 1 | 3 2 2 2 | 6 4 | (-) 1120 | 0.004262 |
| 5 2 2 1 | 1 2 1 2 | 10 4 | (-) 1124 | 0.005584 |
| 5 2 2 1 | 2 2 1 2 | 11 4 | (-) 1125 | 0.003433 |
| 5 2 2 1 | 3 2 1 3 | 12 6 | (+) 1166 | 0.003700 |
| 5 2 2 1 | 5 2 1 3 | 14 6 | (-) 1168 | 0.004080 |
| 5 2 2 1 | 6 2 1 3 | 15 6 | (-) 1169 | 0.003695 |
| 8 2 3 1 | 1 2 1 3 | 16 6 | (-) 1170 | -0.004183 |
| 2 2 5 1 | 1 1 1 2 | 17 3 | (-) 1111 | -0.004223 |
| 2 2 5 1 | 2 1 1 2 | 18 3 | (-) 1112 | -0.004721 |
| 2 2 5 1 | 1 1 2 2 | 19 3 | (-) 1113 | 0.002977 |
| 2 2 5 1 | 2 1 2 2 | 20 3 | (-) 1114 | 0.005463 |
| 2 2 5 1 | 1 2 1 3 | 17 6 | (-) 1171 | -0.007080 |
| 2 2 5 1 | 2 2 1 3 | 18 6 | (-) 1172 | -0.003216 |
| 6 1 1 2 | 3 4 2 1 | 6 10 | (+) 1240 | -0.005927 |
| 5 1 2 2 | 5 1 1 1 | 14 7 | (-) 1188 | -0.003048 |
| 5 1 2 2 | 5 3 1 1 | 14 9 | (-) 1228 | 0.005606 |
| 5 1 2 2 | 3 4 1 1 | 12 10 | (-) 1246 | 0.004680 |
| 5 1 2 2 | 1 5 1 1 | 10 11 | (-) 1264 | 0.003235 |
| 5 1 2 2 | 5 5 1 1 | 14 11 | (-) 1268 | 0.005245 |
| 8 1 3 2 | 1 4 1 1 | 16 10 | (+) 1250 | -0.003926 |
| 8 1 3 2 | 1 4 1 1 | 16 10 | (-) 1250 | 0.006197 |
| 2 1 5 2 | 2 2 2 1 | 20 8 | (-) 1214 | -0.003134 |
| 2 1 5 2 | 2 3 1 1 | 18 9 | (+) 1232 | -0.003584 |
| 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | 0.013418 |
| 2 1 5 2 | 1 3 2 1 | 19 9 | (+) 1233 | 0.003540 |
| 2 1 5 2 | 1 3 2 1 | 19 9 | (-) 1233 | 0.004492 |
| 2 1 5 2 | 1 4 1 1 | 17 10 | (+) 1251 | -0.002947 |
| 6 4 1 3 | 2 1 1 1 | 2 12 | (-) 1276 | 0.003063 |
| 6 4 1 3 | 2 1 3 1 | 8 12 | (-) 1282 | 0.003794 |
| 5 4 2 3 | 3 1 1 1 | 12 12 | (-) 1286 | 0.010855 |
| 8 6 3 5 | 1 2 1 1 | 16 14 | (-) 1330 | 0.003375 |
| 2 6 5 5 | 1 2 2 1 | 19 14 | (-) 1333 | -0.004130 |
| 2 6 5 5 | 2 3 1 2 | 18 18 | (-) 1412 | -0.005067 |
| 7 3 1 1 | 1 2 1 2 | 1 4 | (-) 1475 | -0.004262 |
| 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 1476 | -0.003377 |
| 7 3 1 1 | 1 2 2 2 | 4 4 | (-) 1478 | -0.011356 |
| 7 3 1 1 | 2 2 2 2 | 5 4 | (-) 1479 | 0.003714 |
| 8 3 2 1 | 1 2 1 2 | 10 4 | (-) 1484 | -0.005584 |
| 5 3 3 1 | 1 2 1 2 | 11 4 | (-) 1485 | -0.003433 |
| 5 3 3 1 | 2 2 1 3 | 12 6 | (+) 1526 | -0.003700 |
| 5 3 3 1 | 4 2 1 3 | 14 6 | (-) 1528 | -0.004080 |
| 5 3 3 1 | 6 2 1 3 | 16 6 | (-) 1530 | -0.003695 |
| 3 3 5 1 | 1 1 1 2 | 17 3 | (-) 1471 | 0.004223 |
| 3 3 5 1 | 2 1 1 2 | 18 3 | (-) 1472 | 0.004721 |
| 3 3 5 1 | 1 1 2 2 | 19 3 | (-) 1473 | -0.002977 |
| 3 3 5 1 | 2 1 2 2 | 20 3 | (-) 1474 | -0.005463 |
| 3 3 5 1 | 1 2 1 3 | 17 6 | (-) 1531 | 0.004183 |
| 3 3 5 1 | 2 2 1 3 | 18 6 | (-) 1532 | -0.007080 |
| 3 3 5 1 | 1 2 2 3 | 19 6 | (-) 1533 | 0.003216 |
| 5 4 3 2 | 5 1 1 1 | 15 7 | (-) 1549 | 0.003048 |
| 7 1 1 3 | 2 2 3 1 | 8 9 | (-) 1582 | -0.003375 |
| 7 1 1 3 | 1 3 3 1 | 7 10 | (-) 1601 | -0.005606 |
| 7 1 1 3 | 1 4 2 1 | 4 11 | (+) 1618 | 0.005927 |
| 7 1 1 3 | 2 4 2 1 | 5 11 | (-) 1619 | -0.004680 |
| 7 1 1 3 | 3 5 1 1 | 3 12 | (-) 1637 | -0.003235 |
| 5 1 3 3 | 2 2 1 1 | 12 9 | (-) 1586 | -0.004130 |
| 5 1 3 3 | 6 3 1 1 | 16 10 | (+) 1610 | 0.003584 |
| 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | -0.013418 |
| 5 1 3 3 | 4 4 1 1 | 14 11 | (+) 1628 | 0.003926 |
| 5 1 3 3 | 4 4 1 1 | 14 11 | (-) 1628 | -0.006197 |
| 5 1 3 3 | 5 4 1 1 | 15 11 | (+) 1629 | 0.002947 |
| 5 1 3 3 | 2 5 1 1 | 12 12 | (-) 1646 | -0.005245 |
| 3 1 5 3 | 2 1 2 1 | 20 8 | (-) 1574 | 0.003134 |
| 3 1 5 3 | 1 3 1 1 | 17 10 | (+) 1611 | -0.003540 |
| 3 1 5 3 | 1 3 1 1 | 17 10 | (-) 1611 | -0.004492 |
| 3 1 5 3 | 2 5 2 1 | 20 12 | (-) 1654 | 0.003063 |
| 7 7 1 5 | 1 1 1 1 | 1 13 | (-) 1655 | 0.003794 |
| 8 7 2 5 | 1 1 1 1 | 10 13 | (-) 1664 | 0.010855 |
| 3 7 5 5 | 2 3 1 2 | 18 18 | (-) 1772 | 0.005067 |
| 6 4 3 1 | 1 1 1 3 | 7 3 | (+) 1803 | -0.004768 |
| 6 4 3 1 | 1 1 1 3 | 7 3 | (-) 1803 | -0.006644 |
| 6 4 3 1 | 2 1 1 3 | 8 3 | (+) 1804 | -0.003136 |
| 6 4 3 1 | 2 1 1 3 | 8 3 | (-) 1804 | -0.004196 |
| 4 4 5 1 | 1 1 2 3 | 11 3 | (-) 1807 | 0.004295 |
| 8 3 1 2 | 1 1 3 1 | 3 4 | (+) 1810 | -0.004191 |
| 8 3 1 2 | 1 1 3 1 | 3 4 | (-) 1810 | -0.006992 |
| 6 3 3 2 | 3 1 1 1 | 9 4 | (-) 1816 | 0.003569 |
| 8 2 1 3 | 1 1 1 1 | 1 6 | (+) 1830 | 0.004768 |
| 8 2 1 3 | 1 1 1 1 | 1 6 | (-) 1830 | 0.006644 |
| 8 2 1 3 | 1 1 2 1 | 2 6 | (+) 1831 | 0.003136 |
| 8 2 1 3 | 1 1 2 1 | 2 6 | (-) 1831 | 0.004196 |
| 8 2 1 3 | 1 1 3 1 | 3 6 | (+) 1832 | -0.006846 |
| 8 2 1 3 | 1 1 3 1 | 3 6 | (-) 1832 | -0.004295 |
| 8 2 1 3 | 1 2 1 1 | 1 7 | (+) 1841 | 0.003022 |
| 8 2 1 3 | 1 2 1 1 | 1 7 | (-) 1841 | -0.003569 |
| 7 2 2 3 | 1 1 1 1 | 4 6 | (+) 1833 | 0.004190 |
| 6 2 3 3 | 2 1 1 1 | 8 6 | (+) 1837 | 0.004191 |
| 6 2 3 3 | 2 1 1 1 | 8 6 | (-) 1837 | 0.006992 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9888
Printed all single excitations greater than 0.199457
Printed all double excitations greater than 0.002946
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.318271
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.318359 8.662994
Converged root to diff. -0.000088 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -108.958810517204313
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6630 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4857 %
Double Excitation Contribution (+/-): 0.1295 % / 0.3849 %
||T1||/||T2|| : 13.9076
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 19 | | 0.695292 |
| 7 3 | 1 1 | 22 | | 0.695292 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 5 3 2 3 | 11 13 | (-) 419 | 0.005331 |
| 5 1 1 1 | 6 3 2 3 | 12 13 | (-) 420 | -0.005441 |
| 5 1 1 1 | 1 3 3 3 | 13 13 | (-) 421 | 0.005331 |
| 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 422 | -0.005441 |
| 1 1 5 1 | 3 1 2 2 | 32 6 | (-) 202 | -0.003333 |
| 1 1 5 1 | 5 1 2 2 | 34 6 | (-) 204 | -0.003333 |
| 1 1 5 1 | 2 3 1 2 | 26 8 | (-) 264 | -0.003764 |
| 1 1 5 1 | 4 3 1 2 | 28 8 | (-) 266 | -0.003764 |
| 6 2 2 2 | 2 2 1 1 | 20 17 | (+) 564 | -0.003917 |
| 7 2 3 2 | 1 2 1 1 | 22 17 | (+) 566 | 0.003237 |
| 1 2 5 2 | 1 2 1 1 | 25 17 | (-) 569 | -0.005093 |
| 1 2 5 2 | 1 2 2 1 | 30 17 | (-) 574 | 0.010700 |
| 1 2 5 2 | 3 2 2 1 | 32 17 | (-) 576 | 0.008574 |
| 1 2 5 2 | 4 2 2 1 | 33 17 | (-) 577 | -0.002920 |
| 5 3 1 3 | 1 1 2 1 | 7 18 | (-) 585 | 0.002996 |
| 5 3 1 3 | 3 2 1 1 | 3 19 | (-) 615 | -0.006269 |
| 5 3 1 3 | 4 2 1 1 | 4 19 | (-) 616 | 0.003706 |
| 5 3 1 3 | 5 2 1 1 | 5 19 | (-) 617 | -0.003445 |
| 7 3 3 3 | 1 1 1 1 | 22 18 | (+) 600 | -0.003109 |
| 7 3 3 3 | 1 1 1 1 | 22 18 | (-) 600 | 0.003241 |
| 7 3 3 3 | 2 1 1 1 | 23 18 | (+) 601 | 0.005586 |
| 7 3 3 3 | 2 1 1 1 | 23 18 | (-) 601 | -0.008194 |
| 5 5 1 5 | 5 1 2 1 | 11 20 | (+) 657 | -0.003917 |
| 5 5 1 5 | 1 1 3 1 | 13 20 | (+) 659 | -0.003237 |
| 5 5 1 5 | 4 1 3 1 | 16 20 | (-) 662 | -0.005093 |
| 5 5 1 5 | 1 2 3 1 | 13 21 | (+) 693 | -0.003109 |
| 5 5 1 5 | 1 2 3 1 | 13 21 | (-) 693 | 0.003241 |
| 5 5 1 5 | 2 2 3 1 | 14 21 | (+) 694 | 0.005586 |
| 5 5 1 5 | 2 2 3 1 | 14 21 | (-) 694 | -0.008194 |
| 5 5 1 5 | 6 2 3 1 | 18 21 | (+) 698 | 0.010953 |
| 6 5 2 5 | 3 1 1 1 | 21 20 | (-) 667 | 0.008574 |
| 6 5 2 5 | 1 2 1 1 | 19 21 | (+) 699 | -0.003167 |
| 7 5 3 5 | 1 1 1 1 | 22 20 | (+) 668 | -0.010006 |
| 7 5 3 5 | 1 1 1 1 | 22 20 | (-) 668 | -0.002920 |
| 7 5 3 5 | 2 1 1 1 | 23 20 | (-) 669 | 0.010700 |
| 1 5 5 5 | 3 1 2 1 | 32 20 | (-) 678 | 0.002996 |
| 1 5 5 5 | 4 2 1 1 | 28 21 | (-) 708 | -0.006269 |
| 1 5 5 5 | 5 2 1 1 | 29 21 | (-) 709 | 0.003706 |
| 1 5 5 5 | 1 2 2 1 | 30 21 | (-) 710 | -0.003445 |
| 1 5 5 5 | 4 3 1 2 | 28 28 | (-) 946 | -0.005317 |
| 1 5 5 5 | 5 3 1 2 | 29 28 | (-) 947 | 0.004245 |
| 1 5 5 5 | 1 3 2 2 | 30 28 | (-) 948 | -0.005317 |
| 1 5 5 5 | 2 3 2 2 | 31 28 | (-) 949 | 0.004245 |
| 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 1115 | -0.003405 |
| 6 2 1 1 | 3 2 1 2 | 3 4 | (-) 1117 | 0.011162 |
| 6 2 1 1 | 1 2 2 2 | 4 4 | (-) 1118 | 0.003666 |
| 6 2 1 1 | 3 2 2 2 | 6 4 | (-) 1120 | -0.011162 |
| 5 2 2 1 | 1 2 1 2 | 10 4 | (-) 1124 | -0.005893 |
| 5 2 2 1 | 2 2 1 2 | 11 4 | (-) 1125 | -0.003274 |
| 5 2 2 1 | 3 2 1 3 | 12 6 | (+) 1166 | -0.003394 |
| 5 2 2 1 | 5 2 1 3 | 14 6 | (-) 1168 | -0.004017 |
| 5 2 2 1 | 6 2 1 3 | 15 6 | (-) 1169 | -0.003827 |
| 8 2 3 1 | 1 2 1 3 | 16 6 | (-) 1170 | 0.004048 |
| 2 2 5 1 | 1 1 1 2 | 17 3 | (-) 1111 | 0.004118 |
| 2 2 5 1 | 2 1 1 2 | 18 3 | (-) 1112 | 0.004650 |
| 2 2 5 1 | 1 1 2 2 | 19 3 | (-) 1113 | -0.002950 |
| 2 2 5 1 | 2 1 2 2 | 20 3 | (-) 1114 | -0.005521 |
| 2 2 5 1 | 1 2 1 3 | 17 6 | (-) 1171 | 0.007231 |
| 2 2 5 1 | 2 2 1 3 | 18 6 | (-) 1172 | 0.003212 |
| 2 2 5 1 | 2 2 2 3 | 20 6 | (-) 1174 | -0.007231 |
| 6 1 1 2 | 3 4 2 1 | 6 10 | (+) 1240 | 0.006095 |
| 5 1 2 2 | 5 1 1 1 | 14 7 | (-) 1188 | 0.003075 |
| 5 1 2 2 | 5 5 1 1 | 14 11 | (-) 1268 | -0.005107 |
| 8 1 3 2 | 1 4 1 1 | 16 10 | (+) 1250 | 0.004373 |
| 8 1 3 2 | 1 4 1 1 | 16 10 | (-) 1250 | -0.005927 |
| 2 1 5 2 | 2 2 2 1 | 20 8 | (-) 1214 | 0.003197 |
| 2 1 5 2 | 2 3 1 1 | 18 9 | (+) 1232 | 0.003029 |
| 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | -0.012898 |
| 2 1 5 2 | 1 3 2 1 | 19 9 | (+) 1233 | -0.003528 |
| 2 1 5 2 | 1 3 2 1 | 19 9 | (-) 1233 | -0.004437 |
| 2 1 5 2 | 1 4 1 1 | 17 10 | (+) 1251 | 0.003207 |
| 6 4 1 3 | 2 1 1 1 | 2 12 | (-) 1276 | -0.003213 |
| 5 4 2 3 | 3 1 1 1 | 12 12 | (-) 1286 | -0.011072 |
| 6 6 1 5 | 3 3 2 1 | 6 15 | (-) 1340 | 0.011072 |
| 8 6 3 5 | 1 2 1 1 | 16 14 | (-) 1330 | 0.003213 |
| 2 6 5 5 | 1 2 2 1 | 19 14 | (+) 1333 | 0.008033 |
| 2 6 5 5 | 2 3 1 2 | 18 18 | (-) 1412 | 0.005147 |
| 7 3 1 1 | 1 2 1 2 | 1 4 | (-) 1475 | -0.011162 |
| 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 1476 | -0.003405 |
| 7 3 1 1 | 1 2 2 2 | 4 4 | (-) 1478 | -0.011162 |
| 7 3 1 1 | 2 2 2 2 | 5 4 | (-) 1479 | 0.003666 |
| 8 3 2 1 | 1 2 1 2 | 10 4 | (-) 1484 | -0.005893 |
| 5 3 3 1 | 1 2 1 2 | 11 4 | (-) 1485 | -0.003274 |
| 5 3 3 1 | 2 2 1 3 | 12 6 | (+) 1526 | -0.003394 |
| 5 3 3 1 | 4 2 1 3 | 14 6 | (-) 1528 | -0.004017 |
| 5 3 3 1 | 5 2 1 3 | 15 6 | (-) 1529 | -0.007231 |
| 5 3 3 1 | 6 2 1 3 | 16 6 | (-) 1530 | -0.003827 |
| 3 3 5 1 | 1 1 1 2 | 17 3 | (-) 1471 | 0.004118 |
| 3 3 5 1 | 2 1 1 2 | 18 3 | (-) 1472 | 0.004650 |
| 3 3 5 1 | 1 1 2 2 | 19 3 | (-) 1473 | -0.002950 |
| 3 3 5 1 | 2 1 2 2 | 20 3 | (-) 1474 | -0.005521 |
| 3 3 5 1 | 1 2 1 3 | 17 6 | (-) 1531 | 0.004048 |
| 3 3 5 1 | 2 2 1 3 | 18 6 | (-) 1532 | -0.007231 |
| 3 3 5 1 | 1 2 2 3 | 19 6 | (-) 1533 | 0.003212 |
| 5 4 3 2 | 5 1 1 1 | 15 7 | (-) 1549 | 0.003075 |
| 7 1 1 3 | 2 2 3 1 | 8 9 | (-) 1582 | 0.003213 |
| 7 1 1 3 | 1 4 2 1 | 4 11 | (+) 1618 | 0.006095 |
| 5 1 3 3 | 6 3 1 1 | 16 10 | (+) 1610 | 0.003029 |
| 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | -0.012898 |
| 5 1 3 3 | 4 4 1 1 | 14 11 | (+) 1628 | 0.004373 |
| 5 1 3 3 | 4 4 1 1 | 14 11 | (-) 1628 | -0.005927 |
| 5 1 3 3 | 5 4 1 1 | 15 11 | (+) 1629 | 0.003207 |
| 5 1 3 3 | 2 5 1 1 | 12 12 | (-) 1646 | -0.005107 |
| 3 1 5 3 | 2 1 2 1 | 20 8 | (-) 1574 | 0.003197 |
| 3 1 5 3 | 2 2 1 1 | 18 9 | (-) 1592 | 0.011072 |
| 3 1 5 3 | 1 3 1 1 | 17 10 | (+) 1611 | -0.003528 |
| 3 1 5 3 | 1 3 1 1 | 17 10 | (-) 1611 | -0.004437 |
| 3 1 5 3 | 2 5 2 1 | 20 12 | (-) 1654 | 0.003213 |
| 7 7 1 5 | 1 1 1 1 | 1 13 | (+) 1655 | -0.008033 |
| 8 7 2 5 | 1 1 1 1 | 10 13 | (-) 1664 | 0.011072 |
| 3 7 5 5 | 2 3 1 2 | 18 18 | (-) 1772 | 0.005147 |
| 6 4 3 1 | 1 1 1 3 | 7 3 | (+) 1803 | -0.003237 |
| 8 2 1 3 | 1 1 1 1 | 1 6 | (+) 1830 | -0.003237 |
| 8 2 1 3 | 1 2 1 1 | 1 7 | (+) 1841 | -0.010953 |
| 8 2 1 3 | 1 2 2 1 | 2 7 | (+) 1842 | 0.003167 |
| 7 2 2 3 | 1 1 1 1 | 4 6 | (+) 1833 | 0.010006 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.199485
Printed all double excitations greater than 0.002869
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1630
Converging for 3 roots.
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.961243
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3732826568 10.1575377921
2 0.8763819003 23.8475646034
3 0.9025988443 24.5609639396
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -108.903887037372101
@@ 6 2 -108.400787793847073
@@ 6 3 -108.374570849840879
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.1575 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8189 %
Double Excitation Contribution : 7.1811 %
||T1||/||T2|| : 3.5952
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 7 | | 0.955046 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 6 2 2 1 | 12 8 | 250 | 0.057851 |
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.173814 |
| 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.110163 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.064762 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9808
Printed all single excitations greater than 0.192685
Printed all double excitations greater than 0.053595
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.8476 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 57.8916 %
Double Excitation Contribution : 42.1084 %
||T1||/||T2|| : 1.1725
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 | 10 | | 0.656153 |
| 6 1 | 1 2 | 4 | | 0.348501 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.495470 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.332370 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9529
Printed all single excitations greater than 0.152173
Printed all double excitations greater than 0.129782
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.5610 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 58.0377 %
Double Excitation Contribution : 41.9623 %
||T1||/||T2|| : 1.1760
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 | 10 | | -0.699289 |
| 6 1 | 1 2 | 4 | | 0.273865 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.365394 |
| 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.158371 |
| 7 4 2 2 | 1 1 1 1 | 4 7 | 1482 | -0.205388 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.412410 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9669
Printed all single excitations greater than 0.152365
Printed all double excitations greater than 0.129557
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.902599
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.373371 10.159944
2 0.877306 23.872720
3 0.903567 24.587308
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.903567
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.373370 10.159916
2 0.877292 23.872319
3 0.903551 24.586887
Converged root to diff. 0.000016 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -108.373618211839158
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.1599 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8550 %
Double Excitation Contribution : 7.1450 %
||T1||/||T2|| : 3.6050
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 7 | | 0.955236 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 6 2 2 1 | 12 8 | 250 | 0.057783 |
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.173280 |
| 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.109789 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.064563 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9808
Printed all single excitations greater than 0.192723
Printed all double excitations greater than 0.053460
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.8723 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 59.5979 %
Double Excitation Contribution : 40.4021 %
||T1||/||T2|| : 1.2145
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 | 10 | | 0.672278 |
| 6 1 | 1 2 | 4 | | 0.342986 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.485143 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.322077 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9533
Printed all single excitations greater than 0.154399
Printed all double excitations greater than 0.127125
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.5869 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 56.6396 %
Double Excitation Contribution : 43.3604 %
||T1||/||T2|| : 1.1429
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 | 10 | | -0.684717 |
| 6 1 | 1 2 | 4 | | 0.283911 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.377363 |
| 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.160491 |
| 7 4 2 2 | 1 1 1 1 | 4 7 | 1482 | -0.202458 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.419330 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9667
Printed all single excitations greater than 0.150519
Printed all double excitations greater than 0.131697
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= 0.877292
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.373410 10.160993
2 0.877682 23.882949
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= 0.877682
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.373409 10.160981
2 0.877677 23.882797
Converged root to diff. 0.000006 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -108.399493014205191
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.1610 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8705 %
Double Excitation Contribution : 7.1295 %
||T1||/||T2|| : 3.6092
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 7 | | 0.955318 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 6 2 2 1 | 12 8 | 250 | 0.057763 |
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.173052 |
| 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.109619 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.064483 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9809
Printed all single excitations greater than 0.192739
Printed all double excitations greater than 0.053402
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.8828 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 60.3393 %
Double Excitation Contribution : 39.6607 %
||T1||/||T2|| : 1.2334
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 | 10 | | 0.679228 |
| 6 1 | 1 2 | 4 | | 0.340451 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.480552 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.317544 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9534
Printed all single excitations greater than 0.155357
Printed all double excitations greater than 0.125954
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.373409
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.374146 10.181033
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.374146
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.374145 10.181012
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 -108.903024363651255
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.1810 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.1126 %
Double Excitation Contribution : 6.8874 %
||T1||/||T2|| : 3.6769
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 7 | | 0.956597 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 6 2 2 1 | 12 8 | 250 | 0.057340 |
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.169453 |
| 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.107038 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.063156 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9811
Printed all single excitations greater than 0.192990
Printed all double excitations greater than 0.052488
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3240
Converging for 3 roots.
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.912394
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3193355169 8.6895614431
2 0.8272257599 22.5099579802
3 0.8579510974 23.3460369447
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -108.957834177207104
@@ 6 2 -108.449943934265107
@@ 6 3 -108.419218596738361
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6896 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5660 %
Double Excitation Contribution (+/-): 0.2720 % / 1.1620 %
||T1||/||T2|| : 8.2906
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 7 | | 0.983139 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | 0.035529 |
| 6 4 2 3 | 2 1 1 1 | 20 12 | (-) 394 | 0.062904 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | -0.034341 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | (-) 1536 | -0.028085 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9868
Printed all single excitations greater than 0.198561
Printed all double excitations greater than 0.023950
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.5100 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 18.5684 %
Double Excitation Contribution (+/-): 15.4781 % / 65.9535 %
||T1||/||T2|| : 0.4775
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 | 10 | | 0.362425 |
| 6 1 | 1 2 | 4 | | 0.190716 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | -0.526932 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | -0.382226 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | (-) 1536 | -0.580882 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9638
Printed all single excitations greater than 0.086182
Printed all double excitations greater than 0.180479
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.3460 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8628 %
Double Excitation Contribution (+/-): 0.2953 % / 4.8419 %
||T1||/||T2|| : 4.2972
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 | 10 | | 0.935949 |
| 6 1 | 1 2 | 4 | | -0.200238 |
+-----------------------------------------------------------------------------+
| 7 4 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.145816 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | (-) 1536 | 0.119413 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.194795
Printed all double excitations greater than 0.045331
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.857951
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.319433 8.692225
2 0.828733 22.550984
3 0.858353 23.356980
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.858353
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.319433 8.692222
2 0.828723 22.550709
3 0.858352 23.356936
Converged root to diff. 0.000002 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -108.418818080776475
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6922 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5709 %
Double Excitation Contribution (+/-): 0.2712 % / 1.1580 %
||T1||/||T2|| : 8.3050
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 7 | | 0.983163 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | 0.035465 |
| 6 4 2 3 | 2 1 1 1 | 20 12 | (-) 394 | 0.062743 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | -0.034254 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | (-) 1536 | -0.027995 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9868
Printed all single excitations greater than 0.198566
Printed all double excitations greater than 0.023909
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.5507 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 19.3879 %
Double Excitation Contribution (+/-): 15.2542 % / 65.3579 %
||T1||/||T2|| : 0.4904
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 | 10 | | 0.373837 |
| 6 1 | 1 2 | 4 | | 0.189930 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | -0.524570 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | -0.379380 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | (-) 1536 | -0.578259 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9640
Printed all single excitations greater than 0.088063
Printed all double excitations greater than 0.179568
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.3569 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8971 %
Double Excitation Contribution (+/-): 0.3055 % / 4.7974 %
||T1||/||T2|| : 4.3124
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 | 10 | | 0.935874 |
| 6 1 | 1 2 | 4 | | -0.201386 |
+-----------------------------------------------------------------------------+
| 7 4 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.143985 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | (-) 1536 | 0.120957 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.194830
Printed all double excitations greater than 0.045179
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= 0.828723
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.319483 8.693572
2 0.829514 22.572215
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= 0.829514
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.319483 8.693564
2 0.829496 22.571727
Converged root to diff. 0.000018 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -108.447673946183897
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6936 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5730 %
Double Excitation Contribution (+/-): 0.2708 % / 1.1561 %
||T1||/||T2|| : 8.3114
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 7 | | 0.983173 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | 0.035436 |
| 6 4 2 3 | 2 1 1 1 | 20 12 | (-) 394 | 0.062673 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | -0.034226 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | (-) 1536 | -0.027951 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9868
Printed all single excitations greater than 0.198568
Printed all double excitations greater than 0.023891
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.5717 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 19.8538 %
Double Excitation Contribution (+/-): 15.1262 % / 65.0200 %
||T1||/||T2|| : 0.4977
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 | 10 | | 0.380247 |
| 6 1 | 1 2 | 4 | | 0.189362 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | -0.523276 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | -0.377744 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | (-) 1536 | -0.576726 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9641
Printed all single excitations greater than 0.089115
Printed all double excitations greater than 0.179049
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.319483
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.320303 8.715893
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.320303
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.320303 8.715886
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -108.956866763021409
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.7159 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6111 %
Double Excitation Contribution (+/-): 0.2639 % / 1.1249 %
||T1||/||T2|| : 8.4262
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 7 | | 0.983366 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | 0.034920 |
| 6 4 2 3 | 2 1 1 1 | 20 12 | (-) 394 | 0.061389 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | -0.033492 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | (-) 1536 | -0.027272 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9868
Printed all single excitations greater than 0.198606
Printed all double excitations greater than 0.023570
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1630
Converging for 3 roots.
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.961243
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3732826568 10.1575377921
2 0.8763819003 23.8475646034
3 0.9025988443 24.5609639396
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -108.903887037372101
@@ 7 2 -108.400787793847073
@@ 7 3 -108.374570849840879
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.1575 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8189 %
Double Excitation Contribution : 7.1811 %
||T1||/||T2|| : 3.5952
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 7 | | 0.955046 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 1 2 1 | 12 8 | 250 | 0.057851 |
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.173814 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.110163 |
| 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.064762 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9808
Printed all single excitations greater than 0.192685
Printed all double excitations greater than 0.053595
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.8476 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 57.8916 %
Double Excitation Contribution : 42.1084 %
||T1||/||T2|| : 1.1725
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 | 11 | | 0.656153 |
| 7 1 | 1 2 | 4 | | 0.348501 |
+-----------------------------------------------------------------------------+
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.495470 |
| 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.332370 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9529
Printed all single excitations greater than 0.152173
Printed all double excitations greater than 0.129782
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.5610 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 58.0377 %
Double Excitation Contribution : 41.9623 %
||T1||/||T2|| : 1.1760
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 | 11 | | -0.699289 |
| 7 1 | 1 2 | 4 | | 0.273865 |
+-----------------------------------------------------------------------------+
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.365394 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.158371 |
| 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.412410 |
| 8 4 1 3 | 1 1 3 1 | 3 12 | 1536 | -0.205388 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9669
Printed all single excitations greater than 0.152365
Printed all double excitations greater than 0.129557
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.902599
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.373371 10.159944
2 0.877306 23.872720
3 0.903567 24.587308
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.903567
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.373370 10.159916
2 0.877292 23.872319
3 0.903551 24.586887
Converged root to diff. 0.000016 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -108.373618211839158
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.1599 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8550 %
Double Excitation Contribution : 7.1450 %
||T1||/||T2|| : 3.6050
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 7 | | 0.955236 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 1 2 1 | 12 8 | 250 | 0.057783 |
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.173280 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.109789 |
| 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.064563 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9808
Printed all single excitations greater than 0.192723
Printed all double excitations greater than 0.053460
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.8723 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 59.5979 %
Double Excitation Contribution : 40.4021 %
||T1||/||T2|| : 1.2145
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 | 11 | | 0.672278 |
| 7 1 | 1 2 | 4 | | 0.342986 |
+-----------------------------------------------------------------------------+
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.485143 |
| 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.322077 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9533
Printed all single excitations greater than 0.154399
Printed all double excitations greater than 0.127125
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.5869 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 56.6396 %
Double Excitation Contribution : 43.3604 %
||T1||/||T2|| : 1.1429
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 | 11 | | -0.684717 |
| 7 1 | 1 2 | 4 | | 0.283911 |
+-----------------------------------------------------------------------------+
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.377363 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.160491 |
| 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.419330 |
| 8 4 1 3 | 1 1 3 1 | 3 12 | 1536 | -0.202458 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9667
Printed all single excitations greater than 0.150519
Printed all double excitations greater than 0.131697
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= 0.877292
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.373410 10.160993
2 0.877682 23.882949
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= 0.877682
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.373409 10.160981
2 0.877677 23.882797
Converged root to diff. 0.000006 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -108.399493014205191
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.1610 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8705 %
Double Excitation Contribution : 7.1295 %
||T1||/||T2|| : 3.6092
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 7 | | 0.955318 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 1 2 1 | 12 8 | 250 | 0.057763 |
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.173052 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.109619 |
| 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.064483 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9809
Printed all single excitations greater than 0.192739
Printed all double excitations greater than 0.053402
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.8828 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 60.3393 %
Double Excitation Contribution : 39.6607 %
||T1||/||T2|| : 1.2334
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 | 11 | | 0.679228 |
| 7 1 | 1 2 | 4 | | 0.340451 |
+-----------------------------------------------------------------------------+
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.480552 |
| 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.317544 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9534
Printed all single excitations greater than 0.155357
Printed all double excitations greater than 0.125954
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.373409
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.374146 10.181033
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.374146
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.374145 10.181012
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 -108.903024363651255
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.1810 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.1126 %
Double Excitation Contribution : 6.8874 %
||T1||/||T2|| : 3.6769
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 7 | | 0.956597 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 1 2 1 | 12 8 | 250 | 0.057340 |
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.169453 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.107038 |
| 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.063156 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9811
Printed all single excitations greater than 0.192990
Printed all double excitations greater than 0.052488
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3240
Converging for 3 roots.
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.912394
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3193355169 8.6895614431
2 0.8272257599 22.5099579802
3 0.8579510974 23.3460369447
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -108.957834177207104
@@ 7 2 -108.449943934265107
@@ 7 3 -108.419218596738347
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6896 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5660 %
Double Excitation Contribution (+/-): 0.2720 % / 1.1620 %
||T1||/||T2|| : 8.2906
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 7 | | 0.983139 |
+-----------------------------------------------------------------------------+
| 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | 0.035529 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | 0.034341 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | (-) 340 | 0.062904 |
| 7 1 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.028085 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9868
Printed all single excitations greater than 0.198561
Printed all double excitations greater than 0.023950
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.5100 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 18.5684 %
Double Excitation Contribution (+/-): 15.4781 % / 65.9535 %
||T1||/||T2|| : 0.4775
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 | 11 | | 0.362425 |
| 7 1 | 1 2 | 4 | | 0.190716 |
+-----------------------------------------------------------------------------+
| 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | -0.526932 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | 0.382226 |
| 7 1 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.580882 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9638
Printed all single excitations greater than 0.086182
Printed all double excitations greater than 0.180479
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.3460 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8628 %
Double Excitation Contribution (+/-): 0.2953 % / 4.8419 %
||T1||/||T2|| : 4.2972
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 | 11 | | 0.935949 |
| 7 1 | 1 2 | 4 | | -0.200238 |
+-----------------------------------------------------------------------------+
| 7 1 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | 0.119413 |
| 8 4 1 3 | 1 1 3 1 | 3 12 | (-) 1536 | -0.145816 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.194795
Printed all double excitations greater than 0.045331
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.857951
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.319433 8.692225
2 0.828733 22.550984
3 0.858353 23.356980
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.858353
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.319433 8.692222
2 0.828723 22.550709
3 0.858352 23.356936
Converged root to diff. 0.000002 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -108.418818080776475
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6922 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5709 %
Double Excitation Contribution (+/-): 0.2712 % / 1.1580 %
||T1||/||T2|| : 8.3050
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 7 | | 0.983163 |
+-----------------------------------------------------------------------------+
| 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | 0.035465 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | 0.034254 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | (-) 340 | 0.062743 |
| 7 1 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.027995 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9868
Printed all single excitations greater than 0.198566
Printed all double excitations greater than 0.023909
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.5507 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 19.3879 %
Double Excitation Contribution (+/-): 15.2542 % / 65.3579 %
||T1||/||T2|| : 0.4904
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 | 11 | | 0.373837 |
| 7 1 | 1 2 | 4 | | 0.189930 |
+-----------------------------------------------------------------------------+
| 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | -0.524570 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | 0.379380 |
| 7 1 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.578259 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9640
Printed all single excitations greater than 0.088063
Printed all double excitations greater than 0.179568
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.3569 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8971 %
Double Excitation Contribution (+/-): 0.3055 % / 4.7974 %
||T1||/||T2|| : 4.3124
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 | 11 | | 0.935874 |
| 7 1 | 1 2 | 4 | | -0.201386 |
+-----------------------------------------------------------------------------+
| 7 1 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | 0.120957 |
| 8 4 1 3 | 1 1 3 1 | 3 12 | (-) 1536 | -0.143985 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.194830
Printed all double excitations greater than 0.045179
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= 0.828723
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.319483 8.693572
2 0.829514 22.572215
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= 0.829514
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.319483 8.693564
2 0.829496 22.571727
Converged root to diff. 0.000018 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -108.447673946183897
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6936 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5730 %
Double Excitation Contribution (+/-): 0.2708 % / 1.1561 %
||T1||/||T2|| : 8.3114
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 7 | | 0.983173 |
+-----------------------------------------------------------------------------+
| 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | 0.035436 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | 0.034226 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | (-) 340 | 0.062673 |
| 7 1 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.027951 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9868
Printed all single excitations greater than 0.198568
Printed all double excitations greater than 0.023891
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.5717 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 19.8538 %
Double Excitation Contribution (+/-): 15.1262 % / 65.0200 %
||T1||/||T2|| : 0.4977
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 | 11 | | 0.380247 |
| 7 1 | 1 2 | 4 | | 0.189362 |
+-----------------------------------------------------------------------------+
| 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | -0.523276 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | 0.377744 |
| 7 1 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.576726 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9641
Printed all single excitations greater than 0.089115
Printed all double excitations greater than 0.179049
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.319483
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.320303 8.715893
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.320303
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.320303 8.715886
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -108.956866763021409
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.7159 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6111 %
Double Excitation Contribution (+/-): 0.2639 % / 1.1249 %
||T1||/||T2|| : 8.4262
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 7 | | 0.983366 |
+-----------------------------------------------------------------------------+
| 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | 0.034920 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | 0.033492 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | (-) 340 | 0.061389 |
| 7 1 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.027272 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9868
Printed all single excitations greater than 0.198606
Printed all double excitations greater than 0.023570
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1378
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= 1.065523
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4049257445 11.0185900098
2 0.4179817073 11.3738608299
3 0.9606610934 26.1409181092
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -108.872243949647867
@@ 8 2 -108.859187986842173
@@ 8 3 -108.316508600696949
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.0186 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9813 %
Double Excitation Contribution : 2.0187 %
||T1||/||T2|| : 6.9669
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 | 7 | | 0.694419 |
| 7 2 | 1 1 | 4 | | -0.694419 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 2 1 2 3 | 8 3 | 76 | 0.007317 |
| 5 4 1 1 | 4 1 2 3 | 10 3 | 78 | -0.007317 |
| 6 3 2 2 | 1 1 1 1 | 19 4 | 121 | -0.009677 |
| 6 3 2 2 | 2 1 1 1 | 20 4 | 122 | 0.010401 |
| 6 3 2 2 | 3 1 1 1 | 21 4 | 123 | 0.009677 |
| 7 3 3 2 | 1 1 1 1 | 22 4 | 124 | -0.010401 |
| 1 3 5 2 | 4 2 1 1 | 28 5 | 164 | 0.012854 |
| 1 3 5 2 | 5 2 1 1 | 29 5 | 165 | 0.008465 |
| 1 3 5 2 | 1 2 2 1 | 30 5 | 166 | -0.017056 |
| 1 3 5 2 | 2 2 2 1 | 31 5 | 167 | 0.014580 |
| 1 3 5 2 | 3 2 2 1 | 32 5 | 168 | 0.013010 |
| 1 3 5 2 | 4 2 2 1 | 33 5 | 169 | -0.021015 |
| 5 2 1 3 | 1 1 1 1 | 1 6 | 171 | 0.014097 |
| 5 2 1 3 | 5 1 1 1 | 5 6 | 175 | -0.015379 |
| 5 2 1 3 | 6 1 1 1 | 6 6 | 176 | 0.006439 |
| 5 2 1 3 | 1 1 2 1 | 7 6 | 177 | 0.013839 |
| 5 2 1 3 | 2 1 2 1 | 8 6 | 178 | -0.007565 |
| 5 2 1 3 | 1 2 1 1 | 1 7 | 205 | -0.006439 |
| 6 2 2 3 | 3 1 1 1 | 21 6 | 191 | -0.012854 |
| 7 2 3 3 | 1 1 1 1 | 22 6 | 192 | -0.008465 |
| 7 2 3 3 | 2 1 1 1 | 23 6 | 193 | -0.013010 |
| 7 2 3 3 | 3 1 1 1 | 24 6 | 194 | 0.021015 |
| 1 2 5 3 | 1 1 1 1 | 25 6 | 195 | 0.017056 |
| 1 2 5 3 | 2 1 1 1 | 26 6 | 196 | -0.014580 |
| 1 2 5 3 | 4 1 1 1 | 28 6 | 198 | -0.014097 |
| 1 2 5 3 | 3 1 2 1 | 32 6 | 202 | -0.013839 |
| 1 2 5 3 | 4 1 2 1 | 33 6 | 203 | 0.007565 |
| 1 2 5 3 | 5 1 2 1 | 34 6 | 204 | 0.015379 |
| 5 8 1 5 | 2 1 1 2 | 2 9 | 274 | 0.009714 |
| 5 8 1 5 | 3 1 1 2 | 3 9 | 275 | -0.007781 |
| 5 8 1 5 | 4 1 1 2 | 4 9 | 276 | -0.009714 |
| 5 8 1 5 | 5 1 1 2 | 5 9 | 277 | 0.007781 |
| 6 3 1 1 | 1 2 1 2 | 1 4 | 367 | 0.022091 |
| 6 3 1 1 | 2 2 1 2 | 2 4 | 368 | 0.006422 |
| 6 3 1 1 | 1 2 2 2 | 4 4 | 370 | 0.022091 |
| 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | 0.010997 |
| 5 3 2 1 | 2 2 1 2 | 11 4 | 377 | 0.007080 |
| 5 3 2 1 | 5 2 1 3 | 14 6 | 420 | 0.008234 |
| 5 3 2 1 | 6 2 1 3 | 15 6 | 421 | 0.014263 |
| 8 3 3 1 | 1 2 1 3 | 16 6 | 422 | 0.005837 |
| 2 3 5 1 | 1 1 1 2 | 17 3 | 363 | -0.008338 |
| 2 3 5 1 | 2 1 1 2 | 18 3 | 364 | -0.009653 |
| 2 3 5 1 | 1 1 2 2 | 19 3 | 365 | 0.006212 |
| 2 3 5 1 | 2 1 2 2 | 20 3 | 366 | 0.010665 |
| 2 3 5 1 | 2 2 1 3 | 18 6 | 424 | 0.014263 |
| 6 1 1 3 | 3 2 3 1 | 9 9 | 475 | -0.011209 |
| 6 1 1 3 | 2 3 2 1 | 5 10 | 491 | -0.005879 |
| 6 1 1 3 | 1 3 3 1 | 7 10 | 493 | -0.009443 |
| 6 1 1 3 | 2 4 2 1 | 5 11 | 511 | -0.006390 |
| 6 1 1 3 | 2 4 3 1 | 8 11 | 514 | -0.006390 |
| 6 1 1 3 | 2 5 1 1 | 2 12 | 528 | 0.006448 |
| 6 1 1 3 | 1 5 3 1 | 7 12 | 533 | -0.005684 |
| 5 1 2 3 | 3 2 1 1 | 12 9 | 478 | -0.011209 |
| 5 1 2 3 | 1 3 1 1 | 10 10 | 496 | -0.009443 |
| 5 1 2 3 | 3 5 1 1 | 12 12 | 538 | 0.022246 |
| 2 1 5 3 | 2 1 2 1 | 20 8 | 466 | -0.006544 |
| 6 7 1 5 | 1 3 1 1 | 1 15 | 587 | 0.005684 |
| 6 7 1 5 | 3 3 2 1 | 6 15 | 592 | -0.022246 |
| 8 7 3 5 | 1 2 1 1 | 16 14 | 582 | -0.006448 |
| 2 7 5 5 | 2 3 1 2 | 18 18 | 664 | -0.010658 |
| 7 2 1 1 | 1 2 1 2 | 1 4 | 727 | -0.006422 |
| 7 2 1 1 | 3 2 1 2 | 3 4 | 729 | 0.022091 |
| 7 2 1 1 | 3 2 2 2 | 6 4 | 732 | -0.022091 |
| 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | -0.010997 |
| 5 2 3 1 | 1 2 1 2 | 11 4 | 737 | -0.007080 |
| 5 2 3 1 | 4 2 1 3 | 14 6 | 780 | -0.008234 |
| 5 2 3 1 | 5 2 1 3 | 15 6 | 781 | -0.005837 |
| 3 2 5 1 | 1 1 1 2 | 17 3 | 723 | 0.008338 |
| 3 2 5 1 | 2 1 1 2 | 18 3 | 724 | 0.009653 |
| 3 2 5 1 | 1 1 2 2 | 19 3 | 725 | -0.006212 |
| 3 2 5 1 | 2 1 2 2 | 20 3 | 726 | -0.010665 |
| 3 2 5 1 | 1 2 1 3 | 17 6 | 783 | 0.014263 |
| 3 2 5 1 | 2 2 2 3 | 20 6 | 786 | -0.014263 |
| 7 1 1 2 | 2 3 3 1 | 8 9 | 834 | 0.006448 |
| 7 1 1 2 | 3 4 3 1 | 9 10 | 855 | -0.011209 |
| 7 1 1 2 | 3 5 1 1 | 3 11 | 869 | 0.005879 |
| 7 1 1 2 | 1 5 3 1 | 7 11 | 873 | -0.009443 |
| 8 1 2 2 | 1 5 1 1 | 10 11 | 876 | 0.009443 |
| 5 1 3 2 | 2 3 1 1 | 12 9 | 838 | -0.005684 |
| 5 1 3 2 | 2 4 1 1 | 12 10 | 858 | 0.011209 |
| 3 1 5 2 | 2 2 2 1 | 20 8 | 826 | 0.006544 |
| 3 1 5 2 | 2 3 1 1 | 18 9 | 844 | 0.022246 |
| 7 4 1 3 | 2 1 2 1 | 5 12 | 891 | -0.006390 |
| 7 4 1 3 | 2 1 3 1 | 8 12 | 894 | 0.006390 |
| 3 4 5 3 | 2 1 2 1 | 20 12 | 906 | 0.006448 |
| 7 6 1 5 | 1 1 2 1 | 4 13 | 910 | -0.005684 |
| 8 6 2 5 | 1 1 1 1 | 10 13 | 916 | 0.022246 |
| 3 6 5 5 | 2 3 1 2 | 18 18 | 1024 | 0.010658 |
| 8 1 1 1 | 1 5 2 2 | 2 10 | 1127 | 0.012854 |
| 8 1 1 1 | 1 1 2 3 | 2 11 | 1138 | 0.010695 |
| 8 1 1 1 | 1 2 1 3 | 1 12 | 1148 | 0.014097 |
| 8 1 1 1 | 1 3 3 3 | 3 13 | 1161 | 0.006075 |
| 7 1 2 1 | 2 5 1 2 | 5 10 | 1130 | -0.012689 |
| 7 1 2 1 | 1 3 1 3 | 4 13 | 1162 | -0.016023 |
| 6 1 3 1 | 1 5 1 2 | 7 10 | 1132 | 0.008465 |
| 6 1 3 1 | 3 1 1 3 | 9 11 | 1145 | 0.008718 |
| 6 1 3 1 | 3 2 1 3 | 9 12 | 1156 | -0.005976 |
| 6 1 3 1 | 2 3 1 3 | 8 13 | 1166 | -0.019239 |
| 6 1 3 1 | 1 4 1 3 | 7 14 | 1176 | -0.011770 |
| 6 1 3 1 | 2 4 1 3 | 8 14 | 1177 | 0.007407 |
| 6 1 3 1 | 3 4 1 3 | 9 14 | 1178 | -0.007116 |
| 4 1 5 1 | 1 5 2 2 | 11 10 | 1136 | 0.017131 |
| 4 1 5 1 | 1 1 1 3 | 10 11 | 1146 | 0.007107 |
| 4 1 5 1 | 1 3 1 3 | 10 13 | 1168 | -0.020778 |
| 8 3 1 3 | 1 2 1 1 | 1 19 | 1225 | 0.008465 |
| 7 3 2 3 | 2 2 1 1 | 5 19 | 1229 | -0.010695 |
| 6 3 3 3 | 1 1 1 1 | 7 18 | 1220 | 0.012854 |
| 6 3 3 3 | 1 2 1 1 | 7 19 | 1231 | -0.017131 |
| 4 3 5 3 | 1 1 1 1 | 10 18 | 1223 | 0.012689 |
| 8 5 1 5 | 1 1 3 1 | 3 20 | 1238 | -0.008718 |
| 8 5 1 5 | 1 2 3 1 | 3 21 | 1249 | 0.005976 |
| 8 5 1 5 | 1 3 2 1 | 2 22 | 1259 | 0.020778 |
| 8 5 1 5 | 1 4 1 1 | 1 23 | 1269 | 0.011770 |
| 8 5 1 5 | 1 4 2 1 | 2 23 | 1270 | -0.007407 |
| 8 5 1 5 | 1 4 3 1 | 3 23 | 1271 | 0.007116 |
| 7 5 2 5 | 1 1 1 1 | 4 20 | 1239 | -0.007107 |
| 7 5 2 5 | 3 1 1 1 | 6 20 | 1241 | 0.014097 |
| 7 5 2 5 | 1 3 1 1 | 4 22 | 1261 | 0.019239 |
| 6 5 3 5 | 2 2 1 1 | 8 21 | 1254 | -0.006075 |
| 6 5 3 5 | 3 2 1 1 | 9 21 | 1255 | 0.016023 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9910
Printed all single excitations greater than 0.197971
Printed all double excitations greater than 0.005683
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.3739 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3250 %
Double Excitation Contribution : 3.6750 %
||T1||/||T2|| : 5.1196
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 | 7 | | 0.689556 |
| 7 2 | 1 1 | 4 | | 0.689556 |
+-----------------------------------------------------------------------------+
| 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | 0.046956 |
| 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | 0.078378 |
| 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | 0.046956 |
| 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | 0.078378 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9837
Printed all single excitations greater than 0.196291
Printed all double excitations greater than 0.038341
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.1409 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0286 %
Double Excitation Contribution : 99.9714 %
||T1||/||T2|| : 0.0169
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 | 7 | | 0.011662 |
| 7 2 | 1 1 | 4 | | -0.011663 |
+-----------------------------------------------------------------------------+
| 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | 0.682933 |
| 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | -0.682932 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9660
Printed all single excitations greater than 0.003385
Printed all double excitations greater than 0.199971
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.960661
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.405537 11.035216
2 0.418735 11.394367
3 0.964181 26.236702
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.964181
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.405518 11.034704
2 0.418712 11.393734
3 0.964067 26.233602
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.964067
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.405519 11.034721
2 0.418713 11.393754
3 0.964071 26.233703
Converged root to diff. -0.000004 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -108.313098830696418
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.0347 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9815 %
Double Excitation Contribution : 2.0185 %
||T1||/||T2|| : 6.9671
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 | 7 | | 0.694402 |
| 7 2 | 1 1 | 4 | | -0.694402 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 2 1 2 3 | 8 3 | 76 | 0.007322 |
| 5 4 1 1 | 4 1 2 3 | 10 3 | 78 | -0.007322 |
| 6 3 2 2 | 1 1 1 1 | 19 4 | 121 | -0.009681 |
| 6 3 2 2 | 2 1 1 1 | 20 4 | 122 | 0.010408 |
| 6 3 2 2 | 3 1 1 1 | 21 4 | 123 | 0.009681 |
| 7 3 3 2 | 1 1 1 1 | 22 4 | 124 | -0.010408 |
| 1 3 5 2 | 4 2 1 1 | 28 5 | 164 | 0.012846 |
| 1 3 5 2 | 5 2 1 1 | 29 5 | 165 | 0.008457 |
| 1 3 5 2 | 1 2 2 1 | 30 5 | 166 | -0.017105 |
| 1 3 5 2 | 2 2 2 1 | 31 5 | 167 | 0.014643 |
| 1 3 5 2 | 3 2 2 1 | 32 5 | 168 | 0.013050 |
| 1 3 5 2 | 4 2 2 1 | 33 5 | 169 | -0.021063 |
| 5 2 1 3 | 1 1 1 1 | 1 6 | 171 | 0.014088 |
| 5 2 1 3 | 5 1 1 1 | 5 6 | 175 | -0.015373 |
| 5 2 1 3 | 6 1 1 1 | 6 6 | 176 | 0.006446 |
| 5 2 1 3 | 1 1 2 1 | 7 6 | 177 | 0.013832 |
| 5 2 1 3 | 2 1 2 1 | 8 6 | 178 | -0.007568 |
| 5 2 1 3 | 1 2 1 1 | 1 7 | 205 | -0.006446 |
| 6 2 2 3 | 3 1 1 1 | 21 6 | 191 | -0.012846 |
| 7 2 3 3 | 1 1 1 1 | 22 6 | 192 | -0.008457 |
| 7 2 3 3 | 2 1 1 1 | 23 6 | 193 | -0.013050 |
| 7 2 3 3 | 3 1 1 1 | 24 6 | 194 | 0.021063 |
| 1 2 5 3 | 1 1 1 1 | 25 6 | 195 | 0.017105 |
| 1 2 5 3 | 2 1 1 1 | 26 6 | 196 | -0.014643 |
| 1 2 5 3 | 4 1 1 1 | 28 6 | 198 | -0.014088 |
| 1 2 5 3 | 3 1 2 1 | 32 6 | 202 | -0.013832 |
| 1 2 5 3 | 4 1 2 1 | 33 6 | 203 | 0.007568 |
| 1 2 5 3 | 5 1 2 1 | 34 6 | 204 | 0.015373 |
| 5 8 1 5 | 2 1 1 2 | 2 9 | 274 | 0.009724 |
| 5 8 1 5 | 3 1 1 2 | 3 9 | 275 | -0.007792 |
| 5 8 1 5 | 4 1 1 2 | 4 9 | 276 | -0.009724 |
| 5 8 1 5 | 5 1 1 2 | 5 9 | 277 | 0.007792 |
| 6 3 1 1 | 1 2 1 2 | 1 4 | 367 | 0.022081 |
| 6 3 1 1 | 2 2 1 2 | 2 4 | 368 | 0.006421 |
| 6 3 1 1 | 1 2 2 2 | 4 4 | 370 | 0.022081 |
| 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | 0.010975 |
| 5 3 2 1 | 2 2 1 2 | 11 4 | 377 | 0.007066 |
| 5 3 2 1 | 5 2 1 3 | 14 6 | 420 | 0.008231 |
| 5 3 2 1 | 6 2 1 3 | 15 6 | 421 | 0.014257 |
| 8 3 3 1 | 1 2 1 3 | 16 6 | 422 | 0.005832 |
| 2 3 5 1 | 1 1 1 2 | 17 3 | 363 | -0.008336 |
| 2 3 5 1 | 2 1 1 2 | 18 3 | 364 | -0.009650 |
| 2 3 5 1 | 1 1 2 2 | 19 3 | 365 | 0.006193 |
| 2 3 5 1 | 2 1 2 2 | 20 3 | 366 | 0.010664 |
| 2 3 5 1 | 2 2 1 3 | 18 6 | 424 | 0.014257 |
| 6 1 1 3 | 3 2 3 1 | 9 9 | 475 | -0.011206 |
| 6 1 1 3 | 2 3 2 1 | 5 10 | 491 | -0.005873 |
| 6 1 1 3 | 1 3 3 1 | 7 10 | 493 | -0.009446 |
| 6 1 1 3 | 2 4 2 1 | 5 11 | 511 | -0.006390 |
| 6 1 1 3 | 2 4 3 1 | 8 11 | 514 | -0.006390 |
| 6 1 1 3 | 2 5 1 1 | 2 12 | 528 | 0.006449 |
| 5 1 2 3 | 3 2 1 1 | 12 9 | 478 | -0.011206 |
| 5 1 2 3 | 1 3 1 1 | 10 10 | 496 | -0.009446 |
| 5 1 2 3 | 3 5 1 1 | 12 12 | 538 | 0.022238 |
| 2 1 5 3 | 2 1 2 1 | 20 8 | 466 | -0.006545 |
| 6 7 1 5 | 3 3 2 1 | 6 15 | 592 | -0.022238 |
| 8 7 3 5 | 1 2 1 1 | 16 14 | 582 | -0.006449 |
| 2 7 5 5 | 2 3 1 2 | 18 18 | 664 | -0.010658 |
| 7 2 1 1 | 1 2 1 2 | 1 4 | 727 | -0.006421 |
| 7 2 1 1 | 3 2 1 2 | 3 4 | 729 | 0.022081 |
| 7 2 1 1 | 3 2 2 2 | 6 4 | 732 | -0.022081 |
| 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | -0.010975 |
| 5 2 3 1 | 1 2 1 2 | 11 4 | 737 | -0.007066 |
| 5 2 3 1 | 4 2 1 3 | 14 6 | 780 | -0.008231 |
| 5 2 3 1 | 5 2 1 3 | 15 6 | 781 | -0.005832 |
| 3 2 5 1 | 1 1 1 2 | 17 3 | 723 | 0.008336 |
| 3 2 5 1 | 2 1 1 2 | 18 3 | 724 | 0.009650 |
| 3 2 5 1 | 1 1 2 2 | 19 3 | 725 | -0.006193 |
| 3 2 5 1 | 2 1 2 2 | 20 3 | 726 | -0.010664 |
| 3 2 5 1 | 1 2 1 3 | 17 6 | 783 | 0.014257 |
| 3 2 5 1 | 2 2 2 3 | 20 6 | 786 | -0.014257 |
| 7 1 1 2 | 2 3 3 1 | 8 9 | 834 | 0.006449 |
| 7 1 1 2 | 3 4 3 1 | 9 10 | 855 | -0.011206 |
| 7 1 1 2 | 3 5 1 1 | 3 11 | 869 | 0.005873 |
| 7 1 1 2 | 1 5 3 1 | 7 11 | 873 | -0.009446 |
| 8 1 2 2 | 1 5 1 1 | 10 11 | 876 | 0.009446 |
| 5 1 3 2 | 2 4 1 1 | 12 10 | 858 | 0.011206 |
| 3 1 5 2 | 2 2 2 1 | 20 8 | 826 | 0.006545 |
| 3 1 5 2 | 2 3 1 1 | 18 9 | 844 | 0.022238 |
| 7 4 1 3 | 2 1 2 1 | 5 12 | 891 | -0.006390 |
| 7 4 1 3 | 2 1 3 1 | 8 12 | 894 | 0.006390 |
| 3 4 5 3 | 2 1 2 1 | 20 12 | 906 | 0.006449 |
| 8 6 2 5 | 1 1 1 1 | 10 13 | 916 | 0.022238 |
| 3 6 5 5 | 2 3 1 2 | 18 18 | 1024 | 0.010658 |
| 8 1 1 1 | 1 5 2 2 | 2 10 | 1127 | 0.012846 |
| 8 1 1 1 | 1 1 2 3 | 2 11 | 1138 | 0.010771 |
| 8 1 1 1 | 1 2 1 3 | 1 12 | 1148 | 0.014088 |
| 8 1 1 1 | 1 3 3 3 | 3 13 | 1161 | 0.006068 |
| 7 1 2 1 | 2 5 1 2 | 5 10 | 1130 | -0.012630 |
| 7 1 2 1 | 1 3 1 3 | 4 13 | 1162 | -0.016006 |
| 6 1 3 1 | 1 5 1 2 | 7 10 | 1132 | 0.008457 |
| 6 1 3 1 | 3 1 1 3 | 9 11 | 1145 | 0.008669 |
| 6 1 3 1 | 3 2 1 3 | 9 12 | 1156 | -0.005971 |
| 6 1 3 1 | 2 3 1 3 | 8 13 | 1166 | -0.019215 |
| 6 1 3 1 | 1 4 1 3 | 7 14 | 1176 | -0.011758 |
| 6 1 3 1 | 2 4 1 3 | 8 14 | 1177 | 0.007405 |
| 6 1 3 1 | 3 4 1 3 | 9 14 | 1178 | -0.007112 |
| 4 1 5 1 | 1 5 2 2 | 11 10 | 1136 | 0.017190 |
| 4 1 5 1 | 1 1 1 3 | 10 11 | 1146 | 0.007080 |
| 4 1 5 1 | 1 3 1 3 | 10 13 | 1168 | -0.020757 |
| 8 3 1 3 | 1 2 1 1 | 1 19 | 1225 | 0.008457 |
| 7 3 2 3 | 2 2 1 1 | 5 19 | 1229 | -0.010771 |
| 6 3 3 3 | 1 1 1 1 | 7 18 | 1220 | 0.012846 |
| 6 3 3 3 | 1 2 1 1 | 7 19 | 1231 | -0.017190 |
| 4 3 5 3 | 1 1 1 1 | 10 18 | 1223 | 0.012630 |
| 8 5 1 5 | 1 1 3 1 | 3 20 | 1238 | -0.008669 |
| 8 5 1 5 | 1 2 3 1 | 3 21 | 1249 | 0.005971 |
| 8 5 1 5 | 1 3 2 1 | 2 22 | 1259 | 0.020757 |
| 8 5 1 5 | 1 4 1 1 | 1 23 | 1269 | 0.011758 |
| 8 5 1 5 | 1 4 2 1 | 2 23 | 1270 | -0.007405 |
| 8 5 1 5 | 1 4 3 1 | 3 23 | 1271 | 0.007112 |
| 7 5 2 5 | 1 1 1 1 | 4 20 | 1239 | -0.007080 |
| 7 5 2 5 | 3 1 1 1 | 6 20 | 1241 | 0.014088 |
| 7 5 2 5 | 1 3 1 1 | 4 22 | 1261 | 0.019215 |
| 6 5 3 5 | 2 2 1 1 | 8 21 | 1254 | -0.006068 |
| 6 5 3 5 | 3 2 1 1 | 9 21 | 1255 | 0.016006 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9909
Printed all single excitations greater than 0.197971
Printed all double excitations greater than 0.005683
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.3938 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3531 %
Double Excitation Contribution : 3.6469 %
||T1||/||T2|| : 5.1401
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 | 7 | | 0.689639 |
| 7 2 | 1 1 | 4 | | 0.689639 |
+-----------------------------------------------------------------------------+
| 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | 0.046818 |
| 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | 0.077532 |
| 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | 0.046818 |
| 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | 0.077532 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9837
Printed all single excitations greater than 0.196319
Printed all double excitations greater than 0.038194
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.2337 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0280 %
Double Excitation Contribution : 99.9720 %
||T1||/||T2|| : 0.0167
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 | 7 | | 0.011556 |
| 7 2 | 1 1 | 4 | | -0.011556 |
+-----------------------------------------------------------------------------+
| 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | 0.682971 |
| 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | -0.682971 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9660
Printed all single excitations greater than 0.003346
Printed all double excitations greater than 0.199972
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= 0.418713
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.407971 11.101452
2 0.421678 11.474455
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= 0.421678
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.407960 11.101169
2 0.421666 11.474113
Converged root to diff. 0.000013 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -108.855503774343603
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.1012 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9838 %
Double Excitation Contribution : 2.0162 %
||T1||/||T2|| : 6.9713
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 | 7 | | 0.694340 |
| 7 2 | 1 1 | 4 | | -0.694340 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 2 1 2 3 | 8 3 | 76 | 0.007343 |
| 5 4 1 1 | 4 1 2 3 | 10 3 | 78 | -0.007343 |
| 6 3 2 2 | 1 1 1 1 | 19 4 | 121 | -0.009697 |
| 6 3 2 2 | 2 1 1 1 | 20 4 | 122 | 0.010439 |
| 6 3 2 2 | 3 1 1 1 | 21 4 | 123 | 0.009697 |
| 7 3 3 2 | 1 1 1 1 | 22 4 | 124 | -0.010439 |
| 1 3 5 2 | 4 2 1 1 | 28 5 | 164 | 0.012809 |
| 1 3 5 2 | 5 2 1 1 | 29 5 | 165 | 0.008425 |
| 1 3 5 2 | 1 2 2 1 | 30 5 | 166 | -0.017287 |
| 1 3 5 2 | 2 2 2 1 | 31 5 | 167 | 0.014861 |
| 1 3 5 2 | 3 2 2 1 | 32 5 | 168 | 0.013195 |
| 1 3 5 2 | 4 2 2 1 | 33 5 | 169 | -0.021219 |
| 5 2 1 3 | 1 1 1 1 | 1 6 | 171 | 0.014049 |
| 5 2 1 3 | 5 1 1 1 | 5 6 | 175 | -0.015348 |
| 5 2 1 3 | 6 1 1 1 | 6 6 | 176 | 0.006472 |
| 5 2 1 3 | 1 1 2 1 | 7 6 | 177 | 0.013798 |
| 5 2 1 3 | 2 1 2 1 | 8 6 | 178 | -0.007579 |
| 5 2 1 3 | 1 2 1 1 | 1 7 | 205 | -0.006472 |
| 6 2 2 3 | 3 1 1 1 | 21 6 | 191 | -0.012809 |
| 7 2 3 3 | 1 1 1 1 | 22 6 | 192 | -0.008425 |
| 7 2 3 3 | 2 1 1 1 | 23 6 | 193 | -0.013195 |
| 7 2 3 3 | 3 1 1 1 | 24 6 | 194 | 0.021219 |
| 1 2 5 3 | 1 1 1 1 | 25 6 | 195 | 0.017287 |
| 1 2 5 3 | 2 1 1 1 | 26 6 | 196 | -0.014861 |
| 1 2 5 3 | 4 1 1 1 | 28 6 | 198 | -0.014049 |
| 1 2 5 3 | 3 1 2 1 | 32 6 | 202 | -0.013798 |
| 1 2 5 3 | 4 1 2 1 | 33 6 | 203 | 0.007579 |
| 1 2 5 3 | 5 1 2 1 | 34 6 | 204 | 0.015348 |
| 5 8 1 5 | 2 1 1 2 | 2 9 | 274 | 0.009759 |
| 5 8 1 5 | 3 1 1 2 | 3 9 | 275 | -0.007835 |
| 5 8 1 5 | 4 1 1 2 | 4 9 | 276 | -0.009759 |
| 5 8 1 5 | 5 1 1 2 | 5 9 | 277 | 0.007835 |
| 6 3 1 1 | 1 2 1 2 | 1 4 | 367 | 0.022035 |
| 6 3 1 1 | 2 2 1 2 | 2 4 | 368 | 0.006412 |
| 6 3 1 1 | 1 2 2 2 | 4 4 | 370 | 0.022035 |
| 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | 0.010869 |
| 5 3 2 1 | 2 2 1 2 | 11 4 | 377 | 0.007000 |
| 5 3 2 1 | 5 2 1 3 | 14 6 | 420 | 0.008223 |
| 5 3 2 1 | 6 2 1 3 | 15 6 | 421 | 0.014229 |
| 8 3 3 1 | 1 2 1 3 | 16 6 | 422 | 0.005805 |
| 2 3 5 1 | 1 1 1 2 | 17 3 | 363 | -0.008321 |
| 2 3 5 1 | 2 1 1 2 | 18 3 | 364 | -0.009635 |
| 2 3 5 1 | 1 1 2 2 | 19 3 | 365 | 0.006115 |
| 2 3 5 1 | 2 1 2 2 | 20 3 | 366 | 0.010657 |
| 2 3 5 1 | 2 2 1 3 | 18 6 | 424 | 0.014229 |
| 6 1 1 3 | 3 2 3 1 | 9 9 | 475 | -0.011191 |
| 6 1 1 3 | 2 3 2 1 | 5 10 | 491 | -0.005848 |
| 6 1 1 3 | 1 3 3 1 | 7 10 | 493 | -0.009452 |
| 6 1 1 3 | 2 4 2 1 | 5 11 | 511 | -0.006388 |
| 6 1 1 3 | 2 4 3 1 | 8 11 | 514 | -0.006388 |
| 6 1 1 3 | 2 5 1 1 | 2 12 | 528 | 0.006451 |
| 5 1 2 3 | 3 2 1 1 | 12 9 | 478 | -0.011191 |
| 5 1 2 3 | 1 3 1 1 | 10 10 | 496 | -0.009452 |
| 5 1 2 3 | 3 5 1 1 | 12 12 | 538 | 0.022199 |
| 2 1 5 3 | 2 1 2 1 | 20 8 | 466 | -0.006550 |
| 6 7 1 5 | 3 3 2 1 | 6 15 | 592 | -0.022199 |
| 8 7 3 5 | 1 2 1 1 | 16 14 | 582 | -0.006451 |
| 2 7 5 5 | 2 3 1 2 | 18 18 | 664 | -0.010653 |
| 7 2 1 1 | 1 2 1 2 | 1 4 | 727 | -0.006412 |
| 7 2 1 1 | 3 2 1 2 | 3 4 | 729 | 0.022035 |
| 7 2 1 1 | 3 2 2 2 | 6 4 | 732 | -0.022035 |
| 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | -0.010869 |
| 5 2 3 1 | 1 2 1 2 | 11 4 | 737 | -0.007000 |
| 5 2 3 1 | 4 2 1 3 | 14 6 | 780 | -0.008223 |
| 5 2 3 1 | 5 2 1 3 | 15 6 | 781 | -0.005805 |
| 3 2 5 1 | 1 1 1 2 | 17 3 | 723 | 0.008321 |
| 3 2 5 1 | 2 1 1 2 | 18 3 | 724 | 0.009635 |
| 3 2 5 1 | 1 1 2 2 | 19 3 | 725 | -0.006115 |
| 3 2 5 1 | 2 1 2 2 | 20 3 | 726 | -0.010657 |
| 3 2 5 1 | 1 2 1 3 | 17 6 | 783 | 0.014229 |
| 3 2 5 1 | 2 2 2 3 | 20 6 | 786 | -0.014229 |
| 7 1 1 2 | 2 3 3 1 | 8 9 | 834 | 0.006451 |
| 7 1 1 2 | 3 4 3 1 | 9 10 | 855 | -0.011191 |
| 7 1 1 2 | 3 5 1 1 | 3 11 | 869 | 0.005848 |
| 7 1 1 2 | 1 5 3 1 | 7 11 | 873 | -0.009452 |
| 8 1 2 2 | 1 5 1 1 | 10 11 | 876 | 0.009452 |
| 5 1 3 2 | 2 4 1 1 | 12 10 | 858 | 0.011191 |
| 3 1 5 2 | 2 2 2 1 | 20 8 | 826 | 0.006550 |
| 3 1 5 2 | 2 3 1 1 | 18 9 | 844 | 0.022199 |
| 7 4 1 3 | 2 1 2 1 | 5 12 | 891 | -0.006388 |
| 7 4 1 3 | 2 1 3 1 | 8 12 | 894 | 0.006388 |
| 3 4 5 3 | 2 1 2 1 | 20 12 | 906 | 0.006451 |
| 8 6 2 5 | 1 1 1 1 | 10 13 | 916 | 0.022199 |
| 3 6 5 5 | 2 3 1 2 | 18 18 | 1024 | 0.010653 |
| 8 1 1 1 | 1 5 2 2 | 2 10 | 1127 | 0.012809 |
| 8 1 1 1 | 1 1 2 3 | 2 11 | 1138 | 0.011041 |
| 8 1 1 1 | 1 2 1 3 | 1 12 | 1148 | 0.014049 |
| 8 1 1 1 | 1 3 3 3 | 3 13 | 1161 | 0.006033 |
| 7 1 2 1 | 2 5 1 2 | 5 10 | 1130 | -0.012388 |
| 7 1 2 1 | 1 3 1 3 | 4 13 | 1162 | -0.015936 |
| 6 1 3 1 | 1 5 1 2 | 7 10 | 1132 | 0.008425 |
| 6 1 3 1 | 3 1 1 3 | 9 11 | 1145 | 0.008462 |
| 6 1 3 1 | 3 2 1 3 | 9 12 | 1156 | -0.005949 |
| 6 1 3 1 | 2 3 1 3 | 8 13 | 1166 | -0.019111 |
| 6 1 3 1 | 1 4 1 3 | 7 14 | 1176 | -0.011709 |
| 6 1 3 1 | 2 4 1 3 | 8 14 | 1177 | 0.007399 |
| 6 1 3 1 | 3 4 1 3 | 9 14 | 1178 | -0.007093 |
| 4 1 5 1 | 1 5 2 2 | 11 10 | 1136 | 0.017399 |
| 4 1 5 1 | 1 1 1 3 | 10 11 | 1146 | 0.006982 |
| 4 1 5 1 | 1 3 1 3 | 10 13 | 1168 | -0.020661 |
| 8 3 1 3 | 1 2 1 1 | 1 19 | 1225 | 0.008425 |
| 7 3 2 3 | 2 2 1 1 | 5 19 | 1229 | -0.011041 |
| 6 3 3 3 | 1 1 1 1 | 7 18 | 1220 | 0.012809 |
| 6 3 3 3 | 1 2 1 1 | 7 19 | 1231 | -0.017399 |
| 4 3 5 3 | 1 1 1 1 | 10 18 | 1223 | 0.012388 |
| 8 5 1 5 | 1 1 3 1 | 3 20 | 1238 | -0.008462 |
| 8 5 1 5 | 1 2 3 1 | 3 21 | 1249 | 0.005949 |
| 8 5 1 5 | 1 3 2 1 | 2 22 | 1259 | 0.020661 |
| 8 5 1 5 | 1 4 1 1 | 1 23 | 1269 | 0.011709 |
| 8 5 1 5 | 1 4 2 1 | 2 23 | 1270 | -0.007399 |
| 8 5 1 5 | 1 4 3 1 | 3 23 | 1271 | 0.007093 |
| 7 5 2 5 | 1 1 1 1 | 4 20 | 1239 | -0.006982 |
| 7 5 2 5 | 3 1 1 1 | 6 20 | 1241 | 0.014049 |
| 7 5 2 5 | 1 3 1 1 | 4 22 | 1261 | 0.019111 |
| 6 5 3 5 | 2 2 1 1 | 8 21 | 1254 | -0.006033 |
| 6 5 3 5 | 3 2 1 1 | 9 21 | 1255 | 0.015936 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9908
Printed all single excitations greater than 0.197974
Printed all double excitations greater than 0.005680
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.4741 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4581 %
Double Excitation Contribution : 3.5419 %
||T1||/||T2|| : 5.2185
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 | 7 | | 0.689947 |
| 7 2 | 1 1 | 4 | | 0.689947 |
+-----------------------------------------------------------------------------+
| 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | 0.046262 |
| 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | 0.074376 |
| 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | 0.046262 |
| 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | 0.074376 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9836
Printed all single excitations greater than 0.196426
Printed all double excitations greater than 0.037640
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.407960
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.408008 11.102474
Converged root to diff. -0.000048 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -108.869161261847054
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.1025 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9838 %
Double Excitation Contribution : 2.0162 %
||T1||/||T2|| : 6.9713
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 | 7 | | 0.694340 |
| 7 2 | 1 1 | 4 | | -0.694340 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 2 1 2 3 | 8 3 | 76 | 0.007343 |
| 5 4 1 1 | 4 1 2 3 | 10 3 | 78 | -0.007343 |
| 6 3 2 2 | 1 1 1 1 | 19 4 | 121 | -0.009697 |
| 6 3 2 2 | 2 1 1 1 | 20 4 | 122 | 0.010439 |
| 6 3 2 2 | 3 1 1 1 | 21 4 | 123 | 0.009697 |
| 7 3 3 2 | 1 1 1 1 | 22 4 | 124 | -0.010439 |
| 1 3 5 2 | 4 2 1 1 | 28 5 | 164 | 0.012809 |
| 1 3 5 2 | 5 2 1 1 | 29 5 | 165 | 0.008425 |
| 1 3 5 2 | 1 2 2 1 | 30 5 | 166 | -0.017287 |
| 1 3 5 2 | 2 2 2 1 | 31 5 | 167 | 0.014861 |
| 1 3 5 2 | 3 2 2 1 | 32 5 | 168 | 0.013195 |
| 1 3 5 2 | 4 2 2 1 | 33 5 | 169 | -0.021219 |
| 5 2 1 3 | 1 1 1 1 | 1 6 | 171 | 0.014049 |
| 5 2 1 3 | 5 1 1 1 | 5 6 | 175 | -0.015348 |
| 5 2 1 3 | 6 1 1 1 | 6 6 | 176 | 0.006472 |
| 5 2 1 3 | 1 1 2 1 | 7 6 | 177 | 0.013798 |
| 5 2 1 3 | 2 1 2 1 | 8 6 | 178 | -0.007579 |
| 5 2 1 3 | 1 2 1 1 | 1 7 | 205 | -0.006472 |
| 6 2 2 3 | 3 1 1 1 | 21 6 | 191 | -0.012809 |
| 7 2 3 3 | 1 1 1 1 | 22 6 | 192 | -0.008425 |
| 7 2 3 3 | 2 1 1 1 | 23 6 | 193 | -0.013195 |
| 7 2 3 3 | 3 1 1 1 | 24 6 | 194 | 0.021219 |
| 1 2 5 3 | 1 1 1 1 | 25 6 | 195 | 0.017287 |
| 1 2 5 3 | 2 1 1 1 | 26 6 | 196 | -0.014861 |
| 1 2 5 3 | 4 1 1 1 | 28 6 | 198 | -0.014049 |
| 1 2 5 3 | 3 1 2 1 | 32 6 | 202 | -0.013798 |
| 1 2 5 3 | 4 1 2 1 | 33 6 | 203 | 0.007579 |
| 1 2 5 3 | 5 1 2 1 | 34 6 | 204 | 0.015348 |
| 5 8 1 5 | 2 1 1 2 | 2 9 | 274 | 0.009759 |
| 5 8 1 5 | 3 1 1 2 | 3 9 | 275 | -0.007835 |
| 5 8 1 5 | 4 1 1 2 | 4 9 | 276 | -0.009759 |
| 5 8 1 5 | 5 1 1 2 | 5 9 | 277 | 0.007835 |
| 6 3 1 1 | 1 2 1 2 | 1 4 | 367 | 0.022035 |
| 6 3 1 1 | 2 2 1 2 | 2 4 | 368 | 0.006412 |
| 6 3 1 1 | 1 2 2 2 | 4 4 | 370 | 0.022035 |
| 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | 0.010869 |
| 5 3 2 1 | 2 2 1 2 | 11 4 | 377 | 0.007000 |
| 5 3 2 1 | 5 2 1 3 | 14 6 | 420 | 0.008223 |
| 5 3 2 1 | 6 2 1 3 | 15 6 | 421 | 0.014229 |
| 8 3 3 1 | 1 2 1 3 | 16 6 | 422 | 0.005805 |
| 2 3 5 1 | 1 1 1 2 | 17 3 | 363 | -0.008321 |
| 2 3 5 1 | 2 1 1 2 | 18 3 | 364 | -0.009635 |
| 2 3 5 1 | 1 1 2 2 | 19 3 | 365 | 0.006115 |
| 2 3 5 1 | 2 1 2 2 | 20 3 | 366 | 0.010657 |
| 2 3 5 1 | 2 2 1 3 | 18 6 | 424 | 0.014229 |
| 6 1 1 3 | 3 2 3 1 | 9 9 | 475 | -0.011191 |
| 6 1 1 3 | 2 3 2 1 | 5 10 | 491 | -0.005848 |
| 6 1 1 3 | 1 3 3 1 | 7 10 | 493 | -0.009452 |
| 6 1 1 3 | 2 4 2 1 | 5 11 | 511 | -0.006388 |
| 6 1 1 3 | 2 4 3 1 | 8 11 | 514 | -0.006388 |
| 6 1 1 3 | 2 5 1 1 | 2 12 | 528 | 0.006451 |
| 5 1 2 3 | 3 2 1 1 | 12 9 | 478 | -0.011191 |
| 5 1 2 3 | 1 3 1 1 | 10 10 | 496 | -0.009452 |
| 5 1 2 3 | 3 5 1 1 | 12 12 | 538 | 0.022199 |
| 2 1 5 3 | 2 1 2 1 | 20 8 | 466 | -0.006550 |
| 6 7 1 5 | 3 3 2 1 | 6 15 | 592 | -0.022199 |
| 8 7 3 5 | 1 2 1 1 | 16 14 | 582 | -0.006451 |
| 2 7 5 5 | 2 3 1 2 | 18 18 | 664 | -0.010653 |
| 7 2 1 1 | 1 2 1 2 | 1 4 | 727 | -0.006412 |
| 7 2 1 1 | 3 2 1 2 | 3 4 | 729 | 0.022035 |
| 7 2 1 1 | 3 2 2 2 | 6 4 | 732 | -0.022035 |
| 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | -0.010869 |
| 5 2 3 1 | 1 2 1 2 | 11 4 | 737 | -0.007000 |
| 5 2 3 1 | 4 2 1 3 | 14 6 | 780 | -0.008223 |
| 5 2 3 1 | 5 2 1 3 | 15 6 | 781 | -0.005805 |
| 3 2 5 1 | 1 1 1 2 | 17 3 | 723 | 0.008321 |
| 3 2 5 1 | 2 1 1 2 | 18 3 | 724 | 0.009635 |
| 3 2 5 1 | 1 1 2 2 | 19 3 | 725 | -0.006115 |
| 3 2 5 1 | 2 1 2 2 | 20 3 | 726 | -0.010657 |
| 3 2 5 1 | 1 2 1 3 | 17 6 | 783 | 0.014229 |
| 3 2 5 1 | 2 2 2 3 | 20 6 | 786 | -0.014229 |
| 7 1 1 2 | 2 3 3 1 | 8 9 | 834 | 0.006451 |
| 7 1 1 2 | 3 4 3 1 | 9 10 | 855 | -0.011191 |
| 7 1 1 2 | 3 5 1 1 | 3 11 | 869 | 0.005848 |
| 7 1 1 2 | 1 5 3 1 | 7 11 | 873 | -0.009452 |
| 8 1 2 2 | 1 5 1 1 | 10 11 | 876 | 0.009452 |
| 5 1 3 2 | 2 4 1 1 | 12 10 | 858 | 0.011191 |
| 3 1 5 2 | 2 2 2 1 | 20 8 | 826 | 0.006550 |
| 3 1 5 2 | 2 3 1 1 | 18 9 | 844 | 0.022199 |
| 7 4 1 3 | 2 1 2 1 | 5 12 | 891 | -0.006388 |
| 7 4 1 3 | 2 1 3 1 | 8 12 | 894 | 0.006388 |
| 3 4 5 3 | 2 1 2 1 | 20 12 | 906 | 0.006451 |
| 8 6 2 5 | 1 1 1 1 | 10 13 | 916 | 0.022199 |
| 3 6 5 5 | 2 3 1 2 | 18 18 | 1024 | 0.010653 |
| 8 1 1 1 | 1 5 2 2 | 2 10 | 1127 | 0.012809 |
| 8 1 1 1 | 1 1 2 3 | 2 11 | 1138 | 0.011041 |
| 8 1 1 1 | 1 2 1 3 | 1 12 | 1148 | 0.014049 |
| 8 1 1 1 | 1 3 3 3 | 3 13 | 1161 | 0.006033 |
| 7 1 2 1 | 2 5 1 2 | 5 10 | 1130 | -0.012388 |
| 7 1 2 1 | 1 3 1 3 | 4 13 | 1162 | -0.015936 |
| 6 1 3 1 | 1 5 1 2 | 7 10 | 1132 | 0.008425 |
| 6 1 3 1 | 3 1 1 3 | 9 11 | 1145 | 0.008462 |
| 6 1 3 1 | 3 2 1 3 | 9 12 | 1156 | -0.005949 |
| 6 1 3 1 | 2 3 1 3 | 8 13 | 1166 | -0.019111 |
| 6 1 3 1 | 1 4 1 3 | 7 14 | 1176 | -0.011709 |
| 6 1 3 1 | 2 4 1 3 | 8 14 | 1177 | 0.007399 |
| 6 1 3 1 | 3 4 1 3 | 9 14 | 1178 | -0.007093 |
| 4 1 5 1 | 1 5 2 2 | 11 10 | 1136 | 0.017399 |
| 4 1 5 1 | 1 1 1 3 | 10 11 | 1146 | 0.006982 |
| 4 1 5 1 | 1 3 1 3 | 10 13 | 1168 | -0.020661 |
| 8 3 1 3 | 1 2 1 1 | 1 19 | 1225 | 0.008425 |
| 7 3 2 3 | 2 2 1 1 | 5 19 | 1229 | -0.011041 |
| 6 3 3 3 | 1 1 1 1 | 7 18 | 1220 | 0.012809 |
| 6 3 3 3 | 1 2 1 1 | 7 19 | 1231 | -0.017399 |
| 4 3 5 3 | 1 1 1 1 | 10 18 | 1223 | 0.012388 |
| 8 5 1 5 | 1 1 3 1 | 3 20 | 1238 | -0.008462 |
| 8 5 1 5 | 1 2 3 1 | 3 21 | 1249 | 0.005949 |
| 8 5 1 5 | 1 3 2 1 | 2 22 | 1259 | 0.020661 |
| 8 5 1 5 | 1 4 1 1 | 1 23 | 1269 | 0.011709 |
| 8 5 1 5 | 1 4 2 1 | 2 23 | 1270 | -0.007399 |
| 8 5 1 5 | 1 4 3 1 | 3 23 | 1271 | 0.007093 |
| 7 5 2 5 | 1 1 1 1 | 4 20 | 1239 | -0.006982 |
| 7 5 2 5 | 3 1 1 1 | 6 20 | 1241 | 0.014049 |
| 7 5 2 5 | 1 3 1 1 | 4 22 | 1261 | 0.019111 |
| 6 5 3 5 | 2 2 1 1 | 8 21 | 1254 | -0.006033 |
| 6 5 3 5 | 3 2 1 1 | 9 21 | 1255 | 0.015936 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9908
Printed all single excitations greater than 0.197974
Printed all double excitations greater than 0.005680
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2745
Converging for 3 roots.
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.885714
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3647651854 9.9257656072
2 0.3945845160 10.7371908689
3 0.8029138128 21.8483962465
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -108.912404508706416
@@ 8 2 -108.882585178111626
@@ 8 3 -108.474255881375797
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.9258 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4542 %
Double Excitation Contribution (+/-): 0.0914 % / 0.4544 %
||T1||/||T2|| : 13.4986
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 | 7 | | 0.697663 |
| 7 2 | 1 1 | 4 | | 0.697663 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 2 1 2 3 | 8 3 | (-) 76 | -0.003975 |
| 5 4 1 1 | 4 1 2 3 | 10 3 | (-) 78 | -0.003975 |
| 6 3 2 2 | 1 1 1 1 | 19 4 | (-) 121 | 0.005130 |
| 6 3 2 2 | 2 1 1 1 | 20 4 | (-) 122 | -0.005449 |
| 6 3 2 2 | 3 1 1 1 | 21 4 | (-) 123 | 0.005130 |
| 7 3 3 2 | 1 1 1 1 | 22 4 | (-) 124 | -0.005449 |
| 1 3 5 2 | 4 2 1 1 | 28 5 | (+) 164 | -0.003481 |
| 1 3 5 2 | 1 2 2 1 | 30 5 | (-) 166 | 0.005624 |
| 1 3 5 2 | 2 2 2 1 | 31 5 | (-) 167 | -0.006498 |
| 1 3 5 2 | 3 2 2 1 | 32 5 | (-) 168 | 0.009351 |
| 1 3 5 2 | 4 2 2 1 | 33 5 | (-) 169 | -0.008612 |
| 5 2 1 3 | 5 1 1 1 | 5 6 | (-) 175 | 0.004222 |
| 5 2 1 3 | 1 1 2 1 | 7 6 | (-) 177 | 0.007546 |
| 5 2 1 3 | 2 1 2 1 | 8 6 | (-) 178 | -0.003671 |
| 6 2 2 3 | 3 1 1 1 | 21 6 | (+) 191 | -0.003481 |
| 7 2 3 3 | 2 1 1 1 | 23 6 | (+) 193 | 0.006984 |
| 7 2 3 3 | 2 1 1 1 | 23 6 | (-) 193 | 0.009351 |
| 7 2 3 3 | 3 1 1 1 | 24 6 | (+) 194 | -0.004244 |
| 7 2 3 3 | 3 1 1 1 | 24 6 | (-) 194 | -0.008612 |
| 1 2 5 3 | 1 1 1 1 | 25 6 | (-) 195 | 0.005624 |
| 1 2 5 3 | 2 1 1 1 | 26 6 | (-) 196 | -0.006498 |
| 1 2 5 3 | 3 1 2 1 | 32 6 | (+) 202 | -0.003043 |
| 1 2 5 3 | 3 1 2 1 | 32 6 | (-) 202 | 0.007546 |
| 1 2 5 3 | 4 1 2 1 | 33 6 | (-) 203 | -0.003671 |
| 1 2 5 3 | 5 1 2 1 | 34 6 | (-) 204 | 0.004222 |
| 5 8 1 5 | 2 1 1 2 | 2 9 | (-) 274 | -0.005124 |
| 5 8 1 5 | 3 1 1 2 | 3 9 | (-) 275 | 0.004075 |
| 5 8 1 5 | 4 1 1 2 | 4 9 | (-) 276 | -0.005124 |
| 5 8 1 5 | 5 1 1 2 | 5 9 | (-) 277 | 0.004075 |
| 6 3 1 1 | 1 2 1 2 | 1 4 | (-) 367 | -0.011389 |
| 6 3 1 1 | 2 2 1 2 | 2 4 | (-) 368 | -0.003399 |
| 6 3 1 1 | 1 2 2 2 | 4 4 | (-) 370 | -0.004275 |
| 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 371 | 0.003718 |
| 5 3 2 1 | 1 2 1 2 | 10 4 | (-) 376 | -0.005629 |
| 5 3 2 1 | 2 2 1 2 | 11 4 | (-) 377 | -0.003458 |
| 5 3 2 1 | 3 2 1 3 | 12 6 | (+) 418 | -0.003706 |
| 5 3 2 1 | 5 2 1 3 | 14 6 | (-) 420 | -0.004081 |
| 5 3 2 1 | 6 2 1 3 | 15 6 | (-) 421 | -0.007098 |
| 8 3 3 1 | 1 2 1 3 | 16 6 | (-) 422 | -0.003722 |
| 2 3 5 1 | 1 1 1 2 | 17 3 | (-) 363 | 0.004227 |
| 2 3 5 1 | 2 1 1 2 | 18 3 | (-) 364 | 0.004729 |
| 2 3 5 1 | 1 1 2 2 | 19 3 | (-) 365 | -0.003014 |
| 2 3 5 1 | 2 1 2 2 | 20 3 | (-) 366 | -0.005466 |
| 2 3 5 1 | 1 2 1 3 | 17 6 | (-) 423 | 0.004192 |
| 2 3 5 1 | 1 2 2 3 | 19 6 | (-) 425 | 0.003213 |
| 5 4 2 2 | 6 1 1 1 | 15 7 | (-) 441 | 0.003055 |
| 6 1 1 3 | 3 3 2 1 | 6 10 | (+) 492 | 0.005916 |
| 6 1 1 3 | 2 4 3 1 | 8 11 | (-) 514 | -0.003237 |
| 6 1 1 3 | 2 5 1 1 | 2 12 | (-) 528 | 0.003369 |
| 6 1 1 3 | 3 5 1 1 | 3 12 | (-) 529 | 0.004133 |
| 5 1 2 3 | 3 2 1 1 | 12 9 | (-) 478 | -0.005616 |
| 5 1 2 3 | 1 3 1 1 | 10 10 | (-) 496 | -0.004683 |
| 5 1 2 3 | 5 4 1 1 | 14 11 | (-) 520 | -0.005273 |
| 5 1 2 3 | 3 5 1 1 | 12 12 | (+) 538 | -0.004199 |
| 8 1 3 3 | 1 3 1 1 | 16 10 | (+) 502 | 0.004006 |
| 8 1 3 3 | 1 3 1 1 | 16 10 | (-) 502 | -0.006260 |
| 2 1 5 3 | 2 1 2 1 | 20 8 | (-) 466 | 0.003135 |
| 2 1 5 3 | 2 2 1 1 | 18 9 | (+) 484 | 0.003688 |
| 2 1 5 3 | 2 2 1 1 | 18 9 | (-) 484 | -0.013562 |
| 2 1 5 3 | 1 2 2 1 | 19 9 | (+) 485 | -0.003553 |
| 2 1 5 3 | 1 2 2 1 | 19 9 | (-) 485 | -0.004523 |
| 6 7 1 5 | 3 3 2 1 | 6 15 | (-) 592 | 0.010886 |
| 8 7 3 5 | 1 2 1 1 | 16 14 | (-) 582 | 0.003063 |
| 2 7 5 5 | 2 2 2 1 | 20 14 | (-) 586 | 0.003801 |
| 2 7 5 5 | 2 3 1 2 | 18 18 | (-) 664 | 0.005072 |
| 7 2 1 1 | 1 2 1 2 | 1 4 | (-) 727 | -0.003399 |
| 7 2 1 1 | 3 2 1 2 | 3 4 | (-) 729 | 0.004275 |
| 7 2 1 1 | 1 2 2 2 | 4 4 | (-) 730 | 0.003718 |
| 7 2 1 1 | 3 2 2 2 | 6 4 | (-) 732 | -0.011389 |
| 8 2 2 1 | 1 2 1 2 | 10 4 | (-) 736 | -0.005629 |
| 5 2 3 1 | 1 2 1 2 | 11 4 | (-) 737 | -0.003458 |
| 5 2 3 1 | 2 2 1 3 | 12 6 | (+) 778 | -0.003706 |
| 5 2 3 1 | 4 2 1 3 | 14 6 | (-) 780 | -0.004081 |
| 5 2 3 1 | 5 2 1 3 | 15 6 | (-) 781 | -0.003722 |
| 5 2 3 1 | 6 2 1 3 | 16 6 | (-) 782 | 0.004192 |
| 3 2 5 1 | 1 1 1 2 | 17 3 | (-) 723 | 0.004227 |
| 3 2 5 1 | 2 1 1 2 | 18 3 | (-) 724 | 0.004729 |
| 3 2 5 1 | 1 1 2 2 | 19 3 | (-) 725 | -0.003014 |
| 3 2 5 1 | 2 1 2 2 | 20 3 | (-) 726 | -0.005466 |
| 3 2 5 1 | 2 2 1 3 | 18 6 | (-) 784 | 0.003213 |
| 3 2 5 1 | 2 2 2 3 | 20 6 | (-) 786 | -0.007098 |
| 7 1 1 2 | 2 3 3 1 | 8 9 | (-) 834 | 0.003063 |
| 7 1 1 2 | 3 4 3 1 | 9 10 | (-) 855 | 0.005616 |
| 7 1 1 2 | 1 5 2 1 | 4 11 | (+) 870 | 0.005916 |
| 7 1 1 2 | 1 5 3 1 | 7 11 | (-) 873 | 0.004683 |
| 5 1 3 2 | 4 1 1 1 | 14 7 | (-) 800 | 0.003055 |
| 5 1 3 2 | 1 3 1 1 | 11 9 | (-) 837 | -0.003801 |
| 5 1 3 2 | 6 4 1 1 | 16 10 | (+) 862 | 0.003688 |
| 5 1 3 2 | 6 4 1 1 | 16 10 | (-) 862 | -0.013562 |
| 5 1 3 2 | 4 5 1 1 | 14 11 | (+) 880 | 0.004006 |
| 5 1 3 2 | 4 5 1 1 | 14 11 | (-) 880 | -0.006260 |
| 3 1 5 2 | 2 2 2 1 | 20 8 | (-) 826 | 0.003135 |
| 3 1 5 2 | 2 3 1 1 | 18 9 | (-) 844 | 0.010886 |
| 3 1 5 2 | 1 4 1 1 | 17 10 | (+) 863 | -0.003553 |
| 3 1 5 2 | 1 4 1 1 | 17 10 | (-) 863 | -0.004523 |
| 7 4 1 3 | 2 1 2 1 | 5 12 | (-) 891 | 0.003237 |
| 5 4 3 3 | 2 1 1 1 | 12 12 | (-) 898 | -0.005273 |
| 3 4 5 3 | 2 1 2 1 | 20 12 | (-) 906 | -0.003369 |
| 7 6 1 5 | 3 1 2 1 | 6 13 | (-) 912 | -0.004133 |
| 8 6 2 5 | 1 1 1 1 | 10 13 | (+) 916 | 0.004199 |
| 3 6 5 5 | 2 3 1 2 | 18 18 | (-) 1024 | 0.005072 |
| 8 1 1 1 | 1 5 2 2 | 2 10 | (+) 1127 | 0.004776 |
| 8 1 1 1 | 1 5 2 2 | 2 10 | (-) 1127 | 0.006665 |
| 8 1 1 1 | 1 1 2 3 | 2 11 | (-) 1138 | 0.005052 |
| 8 1 1 1 | 1 2 1 3 | 1 12 | (-) 1148 | 0.007012 |
| 8 1 1 1 | 1 3 3 3 | 3 13 | (+) 1161 | -0.003258 |
| 8 1 1 1 | 1 3 3 3 | 3 13 | (-) 1161 | 0.003100 |
| 7 1 2 1 | 2 5 1 2 | 5 10 | (-) 1130 | -0.005885 |
| 7 1 2 1 | 1 3 1 3 | 4 13 | (+) 1162 | 0.005405 |
| 7 1 2 1 | 1 3 1 3 | 4 13 | (-) 1162 | -0.008144 |
| 6 1 3 1 | 1 5 1 2 | 7 10 | (+) 1132 | 0.003137 |
| 6 1 3 1 | 1 5 1 2 | 7 10 | (-) 1132 | 0.004214 |
| 6 1 3 1 | 3 1 1 3 | 9 11 | (-) 1145 | 0.003816 |
| 6 1 3 1 | 3 2 1 3 | 9 12 | (-) 1156 | -0.003005 |
| 6 1 3 1 | 2 3 1 3 | 8 13 | (-) 1166 | -0.006458 |
| 6 1 3 1 | 1 4 1 3 | 7 14 | (-) 1176 | -0.005921 |
| 6 1 3 1 | 2 4 1 3 | 8 14 | (-) 1177 | 0.003948 |
| 6 1 3 1 | 3 4 1 3 | 9 14 | (-) 1178 | -0.003533 |
| 4 1 5 1 | 1 4 2 2 | 11 9 | (+) 1125 | -0.004337 |
| 4 1 5 1 | 1 5 1 2 | 10 10 | (-) 1135 | 0.005525 |
| 4 1 5 1 | 1 5 2 2 | 11 10 | (-) 1136 | 0.005855 |
| 4 1 5 1 | 1 1 1 3 | 10 11 | (-) 1146 | 0.003709 |
| 4 1 5 1 | 1 3 1 3 | 10 13 | (-) 1168 | -0.010316 |
| 8 3 1 3 | 1 2 1 1 | 1 19 | (+) 1225 | -0.003137 |
| 8 3 1 3 | 1 2 1 1 | 1 19 | (-) 1225 | -0.004214 |
| 7 3 2 3 | 2 1 1 1 | 5 18 | (+) 1218 | -0.004337 |
| 7 3 2 3 | 1 2 1 1 | 4 19 | (+) 1228 | -0.006984 |
| 7 3 2 3 | 2 2 1 1 | 5 19 | (+) 1229 | 0.004244 |
| 7 3 2 3 | 2 2 1 1 | 5 19 | (-) 1229 | 0.005052 |
| 7 3 2 3 | 3 2 1 1 | 6 19 | (-) 1230 | 0.005525 |
| 6 3 3 3 | 1 1 1 1 | 7 18 | (+) 1220 | -0.004776 |
| 6 3 3 3 | 1 1 1 1 | 7 18 | (-) 1220 | -0.006665 |
| 6 3 3 3 | 1 2 1 1 | 7 19 | (-) 1231 | 0.005855 |
| 4 3 5 3 | 1 1 1 1 | 10 18 | (-) 1223 | -0.005885 |
| 8 5 1 5 | 1 1 3 1 | 3 20 | (-) 1238 | 0.003816 |
| 8 5 1 5 | 1 2 3 1 | 3 21 | (-) 1249 | -0.003005 |
| 8 5 1 5 | 1 3 2 1 | 2 22 | (+) 1259 | 0.003043 |
| 8 5 1 5 | 1 3 2 1 | 2 22 | (-) 1259 | -0.010316 |
| 8 5 1 5 | 1 4 1 1 | 1 23 | (-) 1269 | -0.005921 |
| 8 5 1 5 | 1 4 2 1 | 2 23 | (-) 1270 | 0.003948 |
| 8 5 1 5 | 1 4 3 1 | 3 23 | (-) 1271 | -0.003533 |
| 7 5 2 5 | 1 1 1 1 | 4 20 | (-) 1239 | 0.003709 |
| 7 5 2 5 | 3 1 1 1 | 6 20 | (-) 1241 | -0.007012 |
| 7 5 2 5 | 1 3 1 1 | 4 22 | (-) 1261 | -0.006458 |
| 6 5 3 5 | 2 2 1 1 | 8 21 | (+) 1254 | -0.003258 |
| 6 5 3 5 | 2 2 1 1 | 8 21 | (-) 1254 | 0.003100 |
| 6 5 3 5 | 3 2 1 1 | 9 21 | (+) 1255 | 0.005405 |
| 6 5 3 5 | 3 2 1 1 | 9 21 | (-) 1255 | -0.008144 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9889
Printed all single excitations greater than 0.199453
Printed all double excitations greater than 0.002955
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.7372 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9366 %
Double Excitation Contribution (+/-): 0.1162 % / 0.9472 %
||T1||/||T2|| : 9.6456
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 | 7 | | 0.697556 |
| 7 2 | 1 1 | 4 | | -0.697556 |
+-----------------------------------------------------------------------------+
| 5 3 2 1 | 1 2 1 2 | 10 4 | (-) 376 | -0.023842 |
| 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | -0.039720 |
| 8 2 2 1 | 1 2 1 2 | 10 4 | (-) 736 | 0.023842 |
| 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | 0.039720 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9887
Printed all single excitations greater than 0.198934
Printed all double excitations greater than 0.020624
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.8484 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.1483 %
Double Excitation Contribution (+/-): 0.4193 % / 98.4325 %
||T1||/||T2|| : 0.1078
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 5 | 1 2 | 11 | | -0.060691 |
| 8 1 | 1 3 | 3 | | 0.088047 |
+-----------------------------------------------------------------------------+
| 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | 0.689836 |
| 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | 0.689836 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9814
Printed all single excitations greater than 0.021431
Printed all double excitations greater than 0.198848
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.802914
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.365096 9.934765
2 0.395070 10.750401
3 0.804896 21.902329
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.804896
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.365089 9.934574
2 0.395061 10.750152
3 0.804850 21.901093
Converged root to diff. 0.000045 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -108.472319302913860
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.9346 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4549 %
Double Excitation Contribution (+/-): 0.0912 % / 0.4540 %
||T1||/||T2|| : 13.5070
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 | 7 | | 0.697656 |
| 7 2 | 1 1 | 4 | | 0.697656 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 2 1 2 3 | 8 3 | (-) 76 | -0.003975 |
| 5 4 1 1 | 4 1 2 3 | 10 3 | (-) 78 | -0.003975 |
| 6 3 2 2 | 1 1 1 1 | 19 4 | (-) 121 | 0.005131 |
| 6 3 2 2 | 2 1 1 1 | 20 4 | (-) 122 | -0.005451 |
| 6 3 2 2 | 3 1 1 1 | 21 4 | (-) 123 | 0.005131 |
| 7 3 3 2 | 1 1 1 1 | 22 4 | (-) 124 | -0.005451 |
| 1 3 5 2 | 4 2 1 1 | 28 5 | (+) 164 | -0.003478 |
| 1 3 5 2 | 1 2 2 1 | 30 5 | (-) 166 | 0.005628 |
| 1 3 5 2 | 2 2 2 1 | 31 5 | (-) 167 | -0.006513 |
| 1 3 5 2 | 3 2 2 1 | 32 5 | (-) 168 | 0.009346 |
| 1 3 5 2 | 4 2 2 1 | 33 5 | (-) 169 | -0.008620 |
| 5 2 1 3 | 5 1 1 1 | 5 6 | (-) 175 | 0.004218 |
| 5 2 1 3 | 6 1 1 1 | 6 6 | (-) 176 | -0.002954 |
| 5 2 1 3 | 1 1 2 1 | 7 6 | (-) 177 | 0.007538 |
| 5 2 1 3 | 2 1 2 1 | 8 6 | (-) 178 | -0.003671 |
| 5 2 1 3 | 1 2 1 1 | 1 7 | (-) 205 | -0.002954 |
| 6 2 2 3 | 3 1 1 1 | 21 6 | (+) 191 | -0.003478 |
| 7 2 3 3 | 2 1 1 1 | 23 6 | (+) 193 | 0.006954 |
| 7 2 3 3 | 2 1 1 1 | 23 6 | (-) 193 | 0.009346 |
| 7 2 3 3 | 3 1 1 1 | 24 6 | (+) 194 | -0.004234 |
| 7 2 3 3 | 3 1 1 1 | 24 6 | (-) 194 | -0.008620 |
| 1 2 5 3 | 1 1 1 1 | 25 6 | (-) 195 | 0.005628 |
| 1 2 5 3 | 2 1 1 1 | 26 6 | (-) 196 | -0.006513 |
| 1 2 5 3 | 3 1 2 1 | 32 6 | (+) 202 | -0.003040 |
| 1 2 5 3 | 3 1 2 1 | 32 6 | (-) 202 | 0.007538 |
| 1 2 5 3 | 4 1 2 1 | 33 6 | (-) 203 | -0.003671 |
| 1 2 5 3 | 5 1 2 1 | 34 6 | (-) 204 | 0.004218 |
| 5 8 1 5 | 2 1 1 2 | 2 9 | (-) 274 | -0.005127 |
| 5 8 1 5 | 3 1 1 2 | 3 9 | (-) 275 | 0.004078 |
| 5 8 1 5 | 4 1 1 2 | 4 9 | (-) 276 | -0.005127 |
| 5 8 1 5 | 5 1 1 2 | 5 9 | (-) 277 | 0.004078 |
| 6 3 1 1 | 1 2 1 2 | 1 4 | (-) 367 | -0.011382 |
| 6 3 1 1 | 2 2 1 2 | 2 4 | (-) 368 | -0.003394 |
| 6 3 1 1 | 1 2 2 2 | 4 4 | (-) 370 | -0.004272 |
| 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 371 | 0.003718 |
| 5 3 2 1 | 1 2 1 2 | 10 4 | (-) 376 | -0.005622 |
| 5 3 2 1 | 2 2 1 2 | 11 4 | (-) 377 | -0.003456 |
| 5 3 2 1 | 3 2 1 3 | 12 6 | (+) 418 | -0.003704 |
| 5 3 2 1 | 5 2 1 3 | 14 6 | (-) 420 | -0.004080 |
| 5 3 2 1 | 6 2 1 3 | 15 6 | (-) 421 | -0.007094 |
| 8 3 3 1 | 1 2 1 3 | 16 6 | (-) 422 | -0.003720 |
| 2 3 5 1 | 1 1 1 2 | 17 3 | (-) 363 | 0.004226 |
| 2 3 5 1 | 2 1 1 2 | 18 3 | (-) 364 | 0.004728 |
| 2 3 5 1 | 1 1 2 2 | 19 3 | (-) 365 | -0.003006 |
| 2 3 5 1 | 2 1 2 2 | 20 3 | (-) 366 | -0.005466 |
| 2 3 5 1 | 1 2 1 3 | 17 6 | (-) 423 | 0.004192 |
| 2 3 5 1 | 1 2 2 3 | 19 6 | (-) 425 | 0.003213 |
| 5 4 2 2 | 6 1 1 1 | 15 7 | (-) 441 | 0.003055 |
| 6 1 1 3 | 3 3 2 1 | 6 10 | (+) 492 | 0.005918 |
| 6 1 1 3 | 2 4 3 1 | 8 11 | (-) 514 | -0.003236 |
| 6 1 1 3 | 2 5 1 1 | 2 12 | (-) 528 | 0.003370 |
| 6 1 1 3 | 3 5 1 1 | 3 12 | (-) 529 | 0.004132 |
| 5 1 2 3 | 3 2 1 1 | 12 9 | (-) 478 | -0.005613 |
| 5 1 2 3 | 1 3 1 1 | 10 10 | (-) 496 | -0.004682 |
| 5 1 2 3 | 5 4 1 1 | 14 11 | (-) 520 | -0.005268 |
| 5 1 2 3 | 3 5 1 1 | 12 12 | (+) 538 | -0.004197 |
| 8 1 3 3 | 1 3 1 1 | 16 10 | (+) 502 | 0.003991 |
| 8 1 3 3 | 1 3 1 1 | 16 10 | (-) 502 | -0.006248 |
| 2 1 5 3 | 2 1 2 1 | 20 8 | (-) 466 | 0.003135 |
| 2 1 5 3 | 2 2 1 1 | 18 9 | (+) 484 | 0.003665 |
| 2 1 5 3 | 2 2 1 1 | 18 9 | (-) 484 | -0.013539 |
| 2 1 5 3 | 1 2 2 1 | 19 9 | (+) 485 | -0.003552 |
| 2 1 5 3 | 1 2 2 1 | 19 9 | (-) 485 | -0.004519 |
| 6 7 1 5 | 3 3 2 1 | 6 15 | (-) 592 | 0.010879 |
| 8 7 3 5 | 1 2 1 1 | 16 14 | (-) 582 | 0.003062 |
| 2 7 5 5 | 2 2 2 1 | 20 14 | (-) 586 | 0.003799 |
| 2 7 5 5 | 2 3 1 2 | 18 18 | (-) 664 | 0.005070 |
| 7 2 1 1 | 1 2 1 2 | 1 4 | (-) 727 | -0.003394 |
| 7 2 1 1 | 3 2 1 2 | 3 4 | (-) 729 | 0.004272 |
| 7 2 1 1 | 1 2 2 2 | 4 4 | (-) 730 | 0.003718 |
| 7 2 1 1 | 3 2 2 2 | 6 4 | (-) 732 | -0.011382 |
| 8 2 2 1 | 1 2 1 2 | 10 4 | (-) 736 | -0.005622 |
| 5 2 3 1 | 1 2 1 2 | 11 4 | (-) 737 | -0.003456 |
| 5 2 3 1 | 2 2 1 3 | 12 6 | (+) 778 | -0.003704 |
| 5 2 3 1 | 4 2 1 3 | 14 6 | (-) 780 | -0.004080 |
| 5 2 3 1 | 5 2 1 3 | 15 6 | (-) 781 | -0.003720 |
| 5 2 3 1 | 6 2 1 3 | 16 6 | (-) 782 | 0.004192 |
| 3 2 5 1 | 1 1 1 2 | 17 3 | (-) 723 | 0.004226 |
| 3 2 5 1 | 2 1 1 2 | 18 3 | (-) 724 | 0.004728 |
| 3 2 5 1 | 1 1 2 2 | 19 3 | (-) 725 | -0.003006 |
| 3 2 5 1 | 2 1 2 2 | 20 3 | (-) 726 | -0.005466 |
| 3 2 5 1 | 2 2 1 3 | 18 6 | (-) 784 | 0.003213 |
| 3 2 5 1 | 2 2 2 3 | 20 6 | (-) 786 | -0.007094 |
| 7 1 1 2 | 2 3 3 1 | 8 9 | (-) 834 | 0.003062 |
| 7 1 1 2 | 3 4 3 1 | 9 10 | (-) 855 | 0.005613 |
| 7 1 1 2 | 1 5 2 1 | 4 11 | (+) 870 | 0.005918 |
| 7 1 1 2 | 1 5 3 1 | 7 11 | (-) 873 | 0.004682 |
| 5 1 3 2 | 4 1 1 1 | 14 7 | (-) 800 | 0.003055 |
| 5 1 3 2 | 1 3 1 1 | 11 9 | (-) 837 | -0.003799 |
| 5 1 3 2 | 6 4 1 1 | 16 10 | (+) 862 | 0.003665 |
| 5 1 3 2 | 6 4 1 1 | 16 10 | (-) 862 | -0.013539 |
| 5 1 3 2 | 4 5 1 1 | 14 11 | (+) 880 | 0.003991 |
| 5 1 3 2 | 4 5 1 1 | 14 11 | (-) 880 | -0.006248 |
| 3 1 5 2 | 2 2 2 1 | 20 8 | (-) 826 | 0.003135 |
| 3 1 5 2 | 2 3 1 1 | 18 9 | (-) 844 | 0.010879 |
| 3 1 5 2 | 1 4 1 1 | 17 10 | (+) 863 | -0.003552 |
| 3 1 5 2 | 1 4 1 1 | 17 10 | (-) 863 | -0.004519 |
| 7 4 1 3 | 2 1 2 1 | 5 12 | (-) 891 | 0.003236 |
| 5 4 3 3 | 2 1 1 1 | 12 12 | (-) 898 | -0.005268 |
| 3 4 5 3 | 2 1 2 1 | 20 12 | (-) 906 | -0.003370 |
| 7 6 1 5 | 3 1 2 1 | 6 13 | (-) 912 | -0.004132 |
| 8 6 2 5 | 1 1 1 1 | 10 13 | (+) 916 | 0.004197 |
| 3 6 5 5 | 2 3 1 2 | 18 18 | (-) 1024 | 0.005071 |
| 8 1 1 1 | 1 5 2 2 | 2 10 | (+) 1127 | 0.004774 |
| 8 1 1 1 | 1 5 2 2 | 2 10 | (-) 1127 | 0.006661 |
| 8 1 1 1 | 1 1 2 3 | 2 11 | (-) 1138 | 0.005068 |
| 8 1 1 1 | 1 2 1 3 | 1 12 | (-) 1148 | 0.007008 |
| 8 1 1 1 | 1 3 3 3 | 3 13 | (+) 1161 | -0.003254 |
| 8 1 1 1 | 1 3 3 3 | 3 13 | (-) 1161 | 0.003095 |
| 7 1 2 1 | 2 5 1 2 | 5 10 | (-) 1130 | -0.005873 |
| 7 1 2 1 | 1 3 1 3 | 4 13 | (+) 1162 | 0.005403 |
| 7 1 2 1 | 1 3 1 3 | 4 13 | (-) 1162 | -0.008139 |
| 6 1 3 1 | 1 5 1 2 | 7 10 | (+) 1132 | 0.003136 |
| 6 1 3 1 | 1 5 1 2 | 7 10 | (-) 1132 | 0.004210 |
| 6 1 3 1 | 3 1 1 3 | 9 11 | (-) 1145 | 0.003812 |
| 6 1 3 1 | 3 2 1 3 | 9 12 | (-) 1156 | -0.003004 |
| 6 1 3 1 | 2 3 1 3 | 8 13 | (-) 1166 | -0.006450 |
| 6 1 3 1 | 1 4 1 3 | 7 14 | (-) 1176 | -0.005915 |
| 6 1 3 1 | 2 4 1 3 | 8 14 | (-) 1177 | 0.003948 |
| 6 1 3 1 | 3 4 1 3 | 9 14 | (-) 1178 | -0.003532 |
| 4 1 5 1 | 1 4 2 2 | 11 9 | (+) 1125 | -0.004334 |
| 4 1 5 1 | 1 5 1 2 | 10 10 | (-) 1135 | 0.005496 |
| 4 1 5 1 | 1 5 2 2 | 11 10 | (-) 1136 | 0.005870 |
| 4 1 5 1 | 1 1 1 3 | 10 11 | (-) 1146 | 0.003704 |
| 4 1 5 1 | 1 3 1 3 | 10 13 | (-) 1168 | -0.010304 |
| 8 3 1 3 | 1 2 1 1 | 1 19 | (+) 1225 | -0.003136 |
| 8 3 1 3 | 1 2 1 1 | 1 19 | (-) 1225 | -0.004210 |
| 7 3 2 3 | 2 1 1 1 | 5 18 | (+) 1218 | -0.004334 |
| 7 3 2 3 | 1 2 1 1 | 4 19 | (+) 1228 | -0.006954 |
| 7 3 2 3 | 2 2 1 1 | 5 19 | (+) 1229 | 0.004234 |
| 7 3 2 3 | 2 2 1 1 | 5 19 | (-) 1229 | 0.005068 |
| 7 3 2 3 | 3 2 1 1 | 6 19 | (-) 1230 | 0.005496 |
| 6 3 3 3 | 1 1 1 1 | 7 18 | (+) 1220 | -0.004774 |
| 6 3 3 3 | 1 1 1 1 | 7 18 | (-) 1220 | -0.006661 |
| 6 3 3 3 | 1 2 1 1 | 7 19 | (-) 1231 | 0.005870 |
| 4 3 5 3 | 1 1 1 1 | 10 18 | (-) 1223 | -0.005873 |
| 8 5 1 5 | 1 1 3 1 | 3 20 | (-) 1238 | 0.003812 |
| 8 5 1 5 | 1 2 3 1 | 3 21 | (-) 1249 | -0.003004 |
| 8 5 1 5 | 1 3 2 1 | 2 22 | (+) 1259 | 0.003040 |
| 8 5 1 5 | 1 3 2 1 | 2 22 | (-) 1259 | -0.010304 |
| 8 5 1 5 | 1 4 1 1 | 1 23 | (-) 1269 | -0.005915 |
| 8 5 1 5 | 1 4 2 1 | 2 23 | (-) 1270 | 0.003948 |
| 8 5 1 5 | 1 4 3 1 | 3 23 | (-) 1271 | -0.003532 |
| 7 5 2 5 | 1 1 1 1 | 4 20 | (-) 1239 | 0.003704 |
| 7 5 2 5 | 3 1 1 1 | 6 20 | (-) 1241 | -0.007008 |
| 7 5 2 5 | 1 3 1 1 | 4 22 | (-) 1261 | -0.006450 |
| 6 5 3 5 | 2 2 1 1 | 8 21 | (+) 1254 | -0.003254 |
| 6 5 3 5 | 2 2 1 1 | 8 21 | (-) 1254 | 0.003095 |
| 6 5 3 5 | 3 2 1 1 | 9 21 | (+) 1255 | 0.005403 |
| 6 5 3 5 | 3 2 1 1 | 9 21 | (-) 1255 | -0.008139 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9889
Printed all single excitations greater than 0.199454
Printed all double excitations greater than 0.002953
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.7502 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9428 %
Double Excitation Contribution (+/-): 0.1160 % / 0.9412 %
||T1||/||T2|| : 9.6741
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 | 7 | | 0.697566 |
| 7 2 | 1 1 | 4 | | -0.697566 |
+-----------------------------------------------------------------------------+
| 5 3 2 1 | 1 2 1 2 | 10 4 | (-) 376 | -0.023779 |
| 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | -0.039414 |
| 8 2 2 1 | 1 2 1 2 | 10 4 | (-) 736 | 0.023779 |
| 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | 0.039414 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9887
Printed all single excitations greater than 0.198940
Printed all double excitations greater than 0.020564
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.9011 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.1544 %
Double Excitation Contribution (+/-): 0.4174 % / 98.4282 %
||T1||/||T2|| : 0.1081
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 5 | 1 2 | 11 | | -0.060919 |
| 8 1 | 1 3 | 3 | | 0.088244 |
+-----------------------------------------------------------------------------+
| 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | 0.689820 |
| 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | 0.689820 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9814
Printed all single excitations greater than 0.021488
Printed all double excitations greater than 0.198842
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= 0.395061
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.366429 9.971029
2 0.397034 10.803852
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= 0.397034
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.366423 9.970889
2 0.397028 10.803673
Converged root to diff. 0.000007 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -108.880142019284406
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.9709 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4575 %
Double Excitation Contribution (+/-): 0.0904 % / 0.4520 %
||T1||/||T2|| : 13.5405
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 | 7 | | 0.697611 |
| 7 2 | 1 1 | 4 | | 0.697611 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 2 1 2 3 | 8 3 | (-) 76 | -0.003983 |
| 5 4 1 1 | 4 1 2 3 | 10 3 | (-) 78 | -0.003983 |
| 6 3 2 2 | 1 1 1 1 | 19 4 | (-) 121 | 0.005136 |
| 6 3 2 2 | 2 1 1 1 | 20 4 | (-) 122 | -0.005457 |
| 6 3 2 2 | 3 1 1 1 | 21 4 | (-) 123 | 0.005136 |
| 7 3 3 2 | 1 1 1 1 | 22 4 | (-) 124 | -0.005457 |
| 1 3 5 2 | 4 2 1 1 | 28 5 | (+) 164 | -0.003471 |
| 1 3 5 2 | 1 2 2 1 | 30 5 | (-) 166 | 0.005661 |
| 1 3 5 2 | 2 2 2 1 | 31 5 | (-) 167 | -0.006559 |
| 1 3 5 2 | 3 2 2 1 | 32 5 | (-) 168 | 0.009347 |
| 1 3 5 2 | 4 2 2 1 | 33 5 | (-) 169 | -0.008646 |
| 5 2 1 3 | 5 1 1 1 | 5 6 | (-) 175 | 0.004210 |
| 5 2 1 3 | 6 1 1 1 | 6 6 | (-) 176 | -0.002961 |
| 5 2 1 3 | 1 1 2 1 | 7 6 | (-) 177 | 0.007513 |
| 5 2 1 3 | 2 1 2 1 | 8 6 | (-) 178 | -0.003670 |
| 5 2 1 3 | 1 2 1 1 | 1 7 | (-) 205 | -0.002961 |
| 6 2 2 3 | 3 1 1 1 | 21 6 | (+) 191 | -0.003471 |
| 7 2 3 3 | 2 1 1 1 | 23 6 | (+) 193 | 0.006852 |
| 7 2 3 3 | 2 1 1 1 | 23 6 | (-) 193 | 0.009347 |
| 7 2 3 3 | 3 1 1 1 | 24 6 | (+) 194 | -0.004193 |
| 7 2 3 3 | 3 1 1 1 | 24 6 | (-) 194 | -0.008646 |
| 1 2 5 3 | 1 1 1 1 | 25 6 | (-) 195 | 0.005661 |
| 1 2 5 3 | 2 1 1 1 | 26 6 | (-) 196 | -0.006559 |
| 1 2 5 3 | 3 1 2 1 | 32 6 | (+) 202 | -0.003023 |
| 1 2 5 3 | 3 1 2 1 | 32 6 | (-) 202 | 0.007513 |
| 1 2 5 3 | 4 1 2 1 | 33 6 | (-) 203 | -0.003670 |
| 1 2 5 3 | 5 1 2 1 | 34 6 | (-) 204 | 0.004210 |
| 5 8 1 5 | 2 1 1 2 | 2 9 | (-) 274 | -0.005139 |
| 5 8 1 5 | 3 1 1 2 | 3 9 | (-) 275 | 0.004090 |
| 5 8 1 5 | 4 1 1 2 | 4 9 | (-) 276 | -0.005139 |
| 5 8 1 5 | 5 1 1 2 | 5 9 | (-) 277 | 0.004090 |
| 6 3 1 1 | 1 2 1 2 | 1 4 | (-) 367 | -0.011358 |
| 6 3 1 1 | 2 2 1 2 | 2 4 | (-) 368 | -0.003378 |
| 6 3 1 1 | 1 2 2 2 | 4 4 | (-) 370 | -0.004262 |
| 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 371 | 0.003714 |
| 5 3 2 1 | 1 2 1 2 | 10 4 | (-) 376 | -0.005587 |
| 5 3 2 1 | 2 2 1 2 | 11 4 | (-) 377 | -0.003434 |
| 5 3 2 1 | 3 2 1 3 | 12 6 | (+) 418 | -0.003700 |
| 5 3 2 1 | 5 2 1 3 | 14 6 | (-) 420 | -0.004081 |
| 5 3 2 1 | 6 2 1 3 | 15 6 | (-) 421 | -0.007081 |
| 8 3 3 1 | 1 2 1 3 | 16 6 | (-) 422 | -0.003697 |
| 2 3 5 1 | 1 1 1 2 | 17 3 | (-) 363 | 0.004223 |
| 2 3 5 1 | 2 1 1 2 | 18 3 | (-) 364 | 0.004721 |
| 2 3 5 1 | 1 1 2 2 | 19 3 | (-) 365 | -0.002979 |
| 2 3 5 1 | 2 1 2 2 | 20 3 | (-) 366 | -0.005463 |
| 2 3 5 1 | 1 2 1 3 | 17 6 | (-) 423 | 0.004183 |
| 2 3 5 1 | 1 2 2 3 | 19 6 | (-) 425 | 0.003215 |
| 5 4 2 2 | 6 1 1 1 | 15 7 | (-) 441 | 0.003048 |
| 6 1 1 3 | 3 3 2 1 | 6 10 | (+) 492 | 0.005926 |
| 6 1 1 3 | 2 4 3 1 | 8 11 | (-) 514 | -0.003235 |
| 6 1 1 3 | 2 5 1 1 | 2 12 | (-) 528 | 0.003375 |
| 6 1 1 3 | 3 5 1 1 | 3 12 | (-) 529 | 0.004130 |
| 5 1 2 3 | 3 2 1 1 | 12 9 | (-) 478 | -0.005607 |
| 5 1 2 3 | 1 3 1 1 | 10 10 | (-) 496 | -0.004680 |
| 5 1 2 3 | 5 4 1 1 | 14 11 | (-) 520 | -0.005246 |
| 5 1 2 3 | 3 5 1 1 | 12 12 | (+) 538 | -0.004191 |
| 8 1 3 3 | 1 3 1 1 | 16 10 | (+) 502 | 0.003930 |
| 8 1 3 3 | 1 3 1 1 | 16 10 | (-) 502 | -0.006200 |
| 2 1 5 3 | 2 1 2 1 | 20 8 | (-) 466 | 0.003134 |
| 2 1 5 3 | 2 2 1 1 | 18 9 | (+) 484 | 0.003588 |
| 2 1 5 3 | 2 2 1 1 | 18 9 | (-) 484 | -0.013425 |
| 2 1 5 3 | 1 2 2 1 | 19 9 | (+) 485 | -0.003541 |
| 2 1 5 3 | 1 2 2 1 | 19 9 | (-) 485 | -0.004494 |
| 2 1 5 3 | 1 3 1 1 | 17 10 | (+) 503 | 0.002947 |
| 6 7 1 5 | 3 3 2 1 | 6 15 | (-) 592 | 0.010856 |
| 8 7 3 5 | 1 2 1 1 | 16 14 | (-) 582 | 0.003063 |
| 2 7 5 5 | 2 2 2 1 | 20 14 | (-) 586 | 0.003795 |
| 2 7 5 5 | 2 3 1 2 | 18 18 | (-) 664 | 0.005067 |
| 7 2 1 1 | 1 2 1 2 | 1 4 | (-) 727 | -0.003378 |
| 7 2 1 1 | 3 2 1 2 | 3 4 | (-) 729 | 0.004262 |
| 7 2 1 1 | 1 2 2 2 | 4 4 | (-) 730 | 0.003714 |
| 7 2 1 1 | 3 2 2 2 | 6 4 | (-) 732 | -0.011358 |
| 8 2 2 1 | 1 2 1 2 | 10 4 | (-) 736 | -0.005587 |
| 5 2 3 1 | 1 2 1 2 | 11 4 | (-) 737 | -0.003434 |
| 5 2 3 1 | 2 2 1 3 | 12 6 | (+) 778 | -0.003700 |
| 5 2 3 1 | 4 2 1 3 | 14 6 | (-) 780 | -0.004081 |
| 5 2 3 1 | 5 2 1 3 | 15 6 | (-) 781 | -0.003697 |
| 5 2 3 1 | 6 2 1 3 | 16 6 | (-) 782 | 0.004183 |
| 3 2 5 1 | 1 1 1 2 | 17 3 | (-) 723 | 0.004223 |
| 3 2 5 1 | 2 1 1 2 | 18 3 | (-) 724 | 0.004721 |
| 3 2 5 1 | 1 1 2 2 | 19 3 | (-) 725 | -0.002979 |
| 3 2 5 1 | 2 1 2 2 | 20 3 | (-) 726 | -0.005463 |
| 3 2 5 1 | 2 2 1 3 | 18 6 | (-) 784 | 0.003215 |
| 3 2 5 1 | 2 2 2 3 | 20 6 | (-) 786 | -0.007081 |
| 7 1 1 2 | 2 3 3 1 | 8 9 | (-) 834 | 0.003063 |
| 7 1 1 2 | 3 4 3 1 | 9 10 | (-) 855 | 0.005607 |
| 7 1 1 2 | 1 5 2 1 | 4 11 | (+) 870 | 0.005926 |
| 7 1 1 2 | 1 5 3 1 | 7 11 | (-) 873 | 0.004680 |
| 5 1 3 2 | 4 1 1 1 | 14 7 | (-) 800 | 0.003048 |
| 5 1 3 2 | 1 3 1 1 | 11 9 | (-) 837 | -0.003795 |
| 5 1 3 2 | 6 4 1 1 | 16 10 | (+) 862 | 0.003588 |
| 5 1 3 2 | 6 4 1 1 | 16 10 | (-) 862 | -0.013425 |
| 5 1 3 2 | 4 5 1 1 | 14 11 | (+) 880 | 0.003930 |
| 5 1 3 2 | 4 5 1 1 | 14 11 | (-) 880 | -0.006200 |
| 5 1 3 2 | 5 5 1 1 | 15 11 | (+) 881 | 0.002947 |
| 3 1 5 2 | 2 2 2 1 | 20 8 | (-) 826 | 0.003134 |
| 3 1 5 2 | 2 3 1 1 | 18 9 | (-) 844 | 0.010856 |
| 3 1 5 2 | 1 4 1 1 | 17 10 | (+) 863 | -0.003541 |
| 3 1 5 2 | 1 4 1 1 | 17 10 | (-) 863 | -0.004494 |
| 7 4 1 3 | 2 1 2 1 | 5 12 | (-) 891 | 0.003235 |
| 5 4 3 3 | 2 1 1 1 | 12 12 | (-) 898 | -0.005246 |
| 3 4 5 3 | 2 1 2 1 | 20 12 | (-) 906 | -0.003375 |
| 7 6 1 5 | 3 1 2 1 | 6 13 | (-) 912 | -0.004130 |
| 8 6 2 5 | 1 1 1 1 | 10 13 | (+) 916 | 0.004191 |
| 3 6 5 5 | 2 3 1 2 | 18 18 | (-) 1024 | 0.005067 |
| 8 1 1 1 | 1 5 2 2 | 2 10 | (+) 1127 | 0.004769 |
| 8 1 1 1 | 1 5 2 2 | 2 10 | (-) 1127 | 0.006646 |
| 8 1 1 1 | 1 1 2 3 | 2 11 | (-) 1138 | 0.005123 |
| 8 1 1 1 | 1 2 1 3 | 1 12 | (-) 1148 | 0.006993 |
| 8 1 1 1 | 1 3 3 3 | 3 13 | (+) 1161 | -0.003242 |
| 8 1 1 1 | 1 3 3 3 | 3 13 | (-) 1161 | 0.003082 |
| 7 1 2 1 | 2 5 1 2 | 5 10 | (-) 1130 | -0.005799 |
| 7 1 2 1 | 1 3 1 3 | 4 13 | (+) 1162 | 0.005383 |
| 7 1 2 1 | 1 3 1 3 | 4 13 | (-) 1162 | -0.008115 |
| 6 1 3 1 | 1 5 1 2 | 7 10 | (+) 1132 | 0.003136 |
| 6 1 3 1 | 1 5 1 2 | 7 10 | (-) 1132 | 0.004197 |
| 6 1 3 1 | 3 1 1 3 | 9 11 | (-) 1145 | 0.003767 |
| 6 1 3 1 | 3 2 1 3 | 9 12 | (-) 1156 | -0.002997 |
| 6 1 3 1 | 2 3 1 3 | 8 13 | (-) 1166 | -0.006421 |
| 6 1 3 1 | 1 4 1 3 | 7 14 | (-) 1176 | -0.005894 |
| 6 1 3 1 | 2 4 1 3 | 8 14 | (-) 1177 | 0.003947 |
| 6 1 3 1 | 3 4 1 3 | 9 14 | (-) 1178 | -0.003526 |
| 4 1 5 1 | 1 4 2 2 | 11 9 | (+) 1125 | -0.004326 |
| 4 1 5 1 | 1 5 1 2 | 10 10 | (-) 1135 | 0.005378 |
| 4 1 5 1 | 1 5 2 2 | 11 10 | (-) 1136 | 0.005923 |
| 4 1 5 1 | 1 1 1 3 | 10 11 | (-) 1146 | 0.003680 |
| 4 1 5 1 | 1 3 1 3 | 10 13 | (-) 1168 | -0.010259 |
| 8 3 1 3 | 1 2 1 1 | 1 19 | (+) 1225 | -0.003136 |
| 8 3 1 3 | 1 2 1 1 | 1 19 | (-) 1225 | -0.004197 |
| 7 3 2 3 | 2 1 1 1 | 5 18 | (+) 1218 | -0.004326 |
| 7 3 2 3 | 1 2 1 1 | 4 19 | (+) 1228 | -0.006852 |
| 7 3 2 3 | 2 2 1 1 | 5 19 | (+) 1229 | 0.004193 |
| 7 3 2 3 | 2 2 1 1 | 5 19 | (-) 1229 | 0.005123 |
| 7 3 2 3 | 3 2 1 1 | 6 19 | (-) 1230 | 0.005378 |
| 6 3 3 3 | 1 1 1 1 | 7 18 | (+) 1220 | -0.004769 |
| 6 3 3 3 | 1 1 1 1 | 7 18 | (-) 1220 | -0.006646 |
| 6 3 3 3 | 1 2 1 1 | 7 19 | (-) 1231 | 0.005923 |
| 4 3 5 3 | 1 1 1 1 | 10 18 | (-) 1223 | -0.005799 |
| 8 5 1 5 | 1 1 3 1 | 3 20 | (-) 1238 | 0.003767 |
| 8 5 1 5 | 1 2 3 1 | 3 21 | (-) 1249 | -0.002997 |
| 8 5 1 5 | 1 3 2 1 | 2 22 | (+) 1259 | 0.003023 |
| 8 5 1 5 | 1 3 2 1 | 2 22 | (-) 1259 | -0.010259 |
| 8 5 1 5 | 1 4 1 1 | 1 23 | (-) 1269 | -0.005894 |
| 8 5 1 5 | 1 4 2 1 | 2 23 | (-) 1270 | 0.003947 |
| 8 5 1 5 | 1 4 3 1 | 3 23 | (-) 1271 | -0.003526 |
| 7 5 2 5 | 1 1 1 1 | 4 20 | (-) 1239 | 0.003680 |
| 7 5 2 5 | 3 1 1 1 | 6 20 | (-) 1241 | -0.006993 |
| 7 5 2 5 | 1 3 1 1 | 4 22 | (-) 1261 | -0.006421 |
| 6 5 3 5 | 2 2 1 1 | 8 21 | (+) 1254 | -0.003242 |
| 6 5 3 5 | 2 2 1 1 | 8 21 | (-) 1254 | 0.003082 |
| 6 5 3 5 | 3 2 1 1 | 9 21 | (+) 1255 | 0.005383 |
| 6 5 3 5 | 3 2 1 1 | 9 21 | (-) 1255 | -0.008115 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9888
Printed all single excitations greater than 0.199457
Printed all double excitations greater than 0.002946
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.8037 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9677 %
Double Excitation Contribution (+/-): 0.1150 % / 0.9173 %
||T1||/||T2|| : 9.7915
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 | 7 | | 0.697605 |
| 7 2 | 1 1 | 4 | | -0.697605 |
+-----------------------------------------------------------------------------+
| 5 3 2 1 | 1 2 1 2 | 10 4 | (-) 376 | -0.023555 |
| 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | -0.038180 |
| 8 2 2 1 | 1 2 1 2 | 10 4 | (-) 736 | 0.023555 |
| 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | 0.038180 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9886
Printed all single excitations greater than 0.198965
Printed all double excitations greater than 0.020320
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.366423
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.366502 9.973034
Converged root to diff. -0.000079 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -108.910667424810839
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.9730 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4575 %
Double Excitation Contribution (+/-): 0.0904 % / 0.4520 %
||T1||/||T2|| : 13.5405
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 | 7 | | 0.697611 |
| 7 2 | 1 1 | 4 | | 0.697611 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 2 1 2 3 | 8 3 | (-) 76 | -0.003983 |
| 5 4 1 1 | 4 1 2 3 | 10 3 | (-) 78 | -0.003983 |
| 6 3 2 2 | 1 1 1 1 | 19 4 | (-) 121 | 0.005136 |
| 6 3 2 2 | 2 1 1 1 | 20 4 | (-) 122 | -0.005457 |
| 6 3 2 2 | 3 1 1 1 | 21 4 | (-) 123 | 0.005136 |
| 7 3 3 2 | 1 1 1 1 | 22 4 | (-) 124 | -0.005457 |
| 1 3 5 2 | 4 2 1 1 | 28 5 | (+) 164 | -0.003471 |
| 1 3 5 2 | 1 2 2 1 | 30 5 | (-) 166 | 0.005661 |
| 1 3 5 2 | 2 2 2 1 | 31 5 | (-) 167 | -0.006559 |
| 1 3 5 2 | 3 2 2 1 | 32 5 | (-) 168 | 0.009347 |
| 1 3 5 2 | 4 2 2 1 | 33 5 | (-) 169 | -0.008646 |
| 5 2 1 3 | 5 1 1 1 | 5 6 | (-) 175 | 0.004210 |
| 5 2 1 3 | 6 1 1 1 | 6 6 | (-) 176 | -0.002961 |
| 5 2 1 3 | 1 1 2 1 | 7 6 | (-) 177 | 0.007513 |
| 5 2 1 3 | 2 1 2 1 | 8 6 | (-) 178 | -0.003670 |
| 5 2 1 3 | 1 2 1 1 | 1 7 | (-) 205 | -0.002961 |
| 6 2 2 3 | 3 1 1 1 | 21 6 | (+) 191 | -0.003471 |
| 7 2 3 3 | 2 1 1 1 | 23 6 | (+) 193 | 0.006852 |
| 7 2 3 3 | 2 1 1 1 | 23 6 | (-) 193 | 0.009347 |
| 7 2 3 3 | 3 1 1 1 | 24 6 | (+) 194 | -0.004193 |
| 7 2 3 3 | 3 1 1 1 | 24 6 | (-) 194 | -0.008646 |
| 1 2 5 3 | 1 1 1 1 | 25 6 | (-) 195 | 0.005661 |
| 1 2 5 3 | 2 1 1 1 | 26 6 | (-) 196 | -0.006559 |
| 1 2 5 3 | 3 1 2 1 | 32 6 | (+) 202 | -0.003023 |
| 1 2 5 3 | 3 1 2 1 | 32 6 | (-) 202 | 0.007513 |
| 1 2 5 3 | 4 1 2 1 | 33 6 | (-) 203 | -0.003670 |
| 1 2 5 3 | 5 1 2 1 | 34 6 | (-) 204 | 0.004210 |
| 5 8 1 5 | 2 1 1 2 | 2 9 | (-) 274 | -0.005139 |
| 5 8 1 5 | 3 1 1 2 | 3 9 | (-) 275 | 0.004090 |
| 5 8 1 5 | 4 1 1 2 | 4 9 | (-) 276 | -0.005139 |
| 5 8 1 5 | 5 1 1 2 | 5 9 | (-) 277 | 0.004090 |
| 6 3 1 1 | 1 2 1 2 | 1 4 | (-) 367 | -0.011358 |
| 6 3 1 1 | 2 2 1 2 | 2 4 | (-) 368 | -0.003378 |
| 6 3 1 1 | 1 2 2 2 | 4 4 | (-) 370 | -0.004262 |
| 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 371 | 0.003714 |
| 5 3 2 1 | 1 2 1 2 | 10 4 | (-) 376 | -0.005587 |
| 5 3 2 1 | 2 2 1 2 | 11 4 | (-) 377 | -0.003434 |
| 5 3 2 1 | 3 2 1 3 | 12 6 | (+) 418 | -0.003700 |
| 5 3 2 1 | 5 2 1 3 | 14 6 | (-) 420 | -0.004081 |
| 5 3 2 1 | 6 2 1 3 | 15 6 | (-) 421 | -0.007081 |
| 8 3 3 1 | 1 2 1 3 | 16 6 | (-) 422 | -0.003697 |
| 2 3 5 1 | 1 1 1 2 | 17 3 | (-) 363 | 0.004223 |
| 2 3 5 1 | 2 1 1 2 | 18 3 | (-) 364 | 0.004721 |
| 2 3 5 1 | 1 1 2 2 | 19 3 | (-) 365 | -0.002979 |
| 2 3 5 1 | 2 1 2 2 | 20 3 | (-) 366 | -0.005463 |
| 2 3 5 1 | 1 2 1 3 | 17 6 | (-) 423 | 0.004183 |
| 2 3 5 1 | 1 2 2 3 | 19 6 | (-) 425 | 0.003215 |
| 5 4 2 2 | 6 1 1 1 | 15 7 | (-) 441 | 0.003048 |
| 6 1 1 3 | 3 3 2 1 | 6 10 | (+) 492 | 0.005926 |
| 6 1 1 3 | 2 4 3 1 | 8 11 | (-) 514 | -0.003235 |
| 6 1 1 3 | 2 5 1 1 | 2 12 | (-) 528 | 0.003375 |
| 6 1 1 3 | 3 5 1 1 | 3 12 | (-) 529 | 0.004130 |
| 5 1 2 3 | 3 2 1 1 | 12 9 | (-) 478 | -0.005607 |
| 5 1 2 3 | 1 3 1 1 | 10 10 | (-) 496 | -0.004680 |
| 5 1 2 3 | 5 4 1 1 | 14 11 | (-) 520 | -0.005246 |
| 5 1 2 3 | 3 5 1 1 | 12 12 | (+) 538 | -0.004191 |
| 8 1 3 3 | 1 3 1 1 | 16 10 | (+) 502 | 0.003930 |
| 8 1 3 3 | 1 3 1 1 | 16 10 | (-) 502 | -0.006200 |
| 2 1 5 3 | 2 1 2 1 | 20 8 | (-) 466 | 0.003134 |
| 2 1 5 3 | 2 2 1 1 | 18 9 | (+) 484 | 0.003588 |
| 2 1 5 3 | 2 2 1 1 | 18 9 | (-) 484 | -0.013425 |
| 2 1 5 3 | 1 2 2 1 | 19 9 | (+) 485 | -0.003541 |
| 2 1 5 3 | 1 2 2 1 | 19 9 | (-) 485 | -0.004494 |
| 2 1 5 3 | 1 3 1 1 | 17 10 | (+) 503 | 0.002947 |
| 6 7 1 5 | 3 3 2 1 | 6 15 | (-) 592 | 0.010856 |
| 8 7 3 5 | 1 2 1 1 | 16 14 | (-) 582 | 0.003063 |
| 2 7 5 5 | 2 2 2 1 | 20 14 | (-) 586 | 0.003795 |
| 2 7 5 5 | 2 3 1 2 | 18 18 | (-) 664 | 0.005067 |
| 7 2 1 1 | 1 2 1 2 | 1 4 | (-) 727 | -0.003378 |
| 7 2 1 1 | 3 2 1 2 | 3 4 | (-) 729 | 0.004262 |
| 7 2 1 1 | 1 2 2 2 | 4 4 | (-) 730 | 0.003714 |
| 7 2 1 1 | 3 2 2 2 | 6 4 | (-) 732 | -0.011358 |
| 8 2 2 1 | 1 2 1 2 | 10 4 | (-) 736 | -0.005587 |
| 5 2 3 1 | 1 2 1 2 | 11 4 | (-) 737 | -0.003434 |
| 5 2 3 1 | 2 2 1 3 | 12 6 | (+) 778 | -0.003700 |
| 5 2 3 1 | 4 2 1 3 | 14 6 | (-) 780 | -0.004081 |
| 5 2 3 1 | 5 2 1 3 | 15 6 | (-) 781 | -0.003697 |
| 5 2 3 1 | 6 2 1 3 | 16 6 | (-) 782 | 0.004183 |
| 3 2 5 1 | 1 1 1 2 | 17 3 | (-) 723 | 0.004223 |
| 3 2 5 1 | 2 1 1 2 | 18 3 | (-) 724 | 0.004721 |
| 3 2 5 1 | 1 1 2 2 | 19 3 | (-) 725 | -0.002979 |
| 3 2 5 1 | 2 1 2 2 | 20 3 | (-) 726 | -0.005463 |
| 3 2 5 1 | 2 2 1 3 | 18 6 | (-) 784 | 0.003215 |
| 3 2 5 1 | 2 2 2 3 | 20 6 | (-) 786 | -0.007081 |
| 7 1 1 2 | 2 3 3 1 | 8 9 | (-) 834 | 0.003063 |
| 7 1 1 2 | 3 4 3 1 | 9 10 | (-) 855 | 0.005607 |
| 7 1 1 2 | 1 5 2 1 | 4 11 | (+) 870 | 0.005926 |
| 7 1 1 2 | 1 5 3 1 | 7 11 | (-) 873 | 0.004680 |
| 5 1 3 2 | 4 1 1 1 | 14 7 | (-) 800 | 0.003048 |
| 5 1 3 2 | 1 3 1 1 | 11 9 | (-) 837 | -0.003795 |
| 5 1 3 2 | 6 4 1 1 | 16 10 | (+) 862 | 0.003588 |
| 5 1 3 2 | 6 4 1 1 | 16 10 | (-) 862 | -0.013425 |
| 5 1 3 2 | 4 5 1 1 | 14 11 | (+) 880 | 0.003930 |
| 5 1 3 2 | 4 5 1 1 | 14 11 | (-) 880 | -0.006200 |
| 5 1 3 2 | 5 5 1 1 | 15 11 | (+) 881 | 0.002947 |
| 3 1 5 2 | 2 2 2 1 | 20 8 | (-) 826 | 0.003134 |
| 3 1 5 2 | 2 3 1 1 | 18 9 | (-) 844 | 0.010856 |
| 3 1 5 2 | 1 4 1 1 | 17 10 | (+) 863 | -0.003541 |
| 3 1 5 2 | 1 4 1 1 | 17 10 | (-) 863 | -0.004494 |
| 7 4 1 3 | 2 1 2 1 | 5 12 | (-) 891 | 0.003235 |
| 5 4 3 3 | 2 1 1 1 | 12 12 | (-) 898 | -0.005246 |
| 3 4 5 3 | 2 1 2 1 | 20 12 | (-) 906 | -0.003375 |
| 7 6 1 5 | 3 1 2 1 | 6 13 | (-) 912 | -0.004130 |
| 8 6 2 5 | 1 1 1 1 | 10 13 | (+) 916 | 0.004191 |
| 3 6 5 5 | 2 3 1 2 | 18 18 | (-) 1024 | 0.005067 |
| 8 1 1 1 | 1 5 2 2 | 2 10 | (+) 1127 | 0.004769 |
| 8 1 1 1 | 1 5 2 2 | 2 10 | (-) 1127 | 0.006646 |
| 8 1 1 1 | 1 1 2 3 | 2 11 | (-) 1138 | 0.005123 |
| 8 1 1 1 | 1 2 1 3 | 1 12 | (-) 1148 | 0.006993 |
| 8 1 1 1 | 1 3 3 3 | 3 13 | (+) 1161 | -0.003242 |
| 8 1 1 1 | 1 3 3 3 | 3 13 | (-) 1161 | 0.003082 |
| 7 1 2 1 | 2 5 1 2 | 5 10 | (-) 1130 | -0.005799 |
| 7 1 2 1 | 1 3 1 3 | 4 13 | (+) 1162 | 0.005383 |
| 7 1 2 1 | 1 3 1 3 | 4 13 | (-) 1162 | -0.008115 |
| 6 1 3 1 | 1 5 1 2 | 7 10 | (+) 1132 | 0.003136 |
| 6 1 3 1 | 1 5 1 2 | 7 10 | (-) 1132 | 0.004197 |
| 6 1 3 1 | 3 1 1 3 | 9 11 | (-) 1145 | 0.003767 |
| 6 1 3 1 | 3 2 1 3 | 9 12 | (-) 1156 | -0.002997 |
| 6 1 3 1 | 2 3 1 3 | 8 13 | (-) 1166 | -0.006421 |
| 6 1 3 1 | 1 4 1 3 | 7 14 | (-) 1176 | -0.005894 |
| 6 1 3 1 | 2 4 1 3 | 8 14 | (-) 1177 | 0.003947 |
| 6 1 3 1 | 3 4 1 3 | 9 14 | (-) 1178 | -0.003526 |
| 4 1 5 1 | 1 4 2 2 | 11 9 | (+) 1125 | -0.004326 |
| 4 1 5 1 | 1 5 1 2 | 10 10 | (-) 1135 | 0.005378 |
| 4 1 5 1 | 1 5 2 2 | 11 10 | (-) 1136 | 0.005923 |
| 4 1 5 1 | 1 1 1 3 | 10 11 | (-) 1146 | 0.003680 |
| 4 1 5 1 | 1 3 1 3 | 10 13 | (-) 1168 | -0.010259 |
| 8 3 1 3 | 1 2 1 1 | 1 19 | (+) 1225 | -0.003136 |
| 8 3 1 3 | 1 2 1 1 | 1 19 | (-) 1225 | -0.004197 |
| 7 3 2 3 | 2 1 1 1 | 5 18 | (+) 1218 | -0.004326 |
| 7 3 2 3 | 1 2 1 1 | 4 19 | (+) 1228 | -0.006852 |
| 7 3 2 3 | 2 2 1 1 | 5 19 | (+) 1229 | 0.004193 |
| 7 3 2 3 | 2 2 1 1 | 5 19 | (-) 1229 | 0.005123 |
| 7 3 2 3 | 3 2 1 1 | 6 19 | (-) 1230 | 0.005378 |
| 6 3 3 3 | 1 1 1 1 | 7 18 | (+) 1220 | -0.004769 |
| 6 3 3 3 | 1 1 1 1 | 7 18 | (-) 1220 | -0.006646 |
| 6 3 3 3 | 1 2 1 1 | 7 19 | (-) 1231 | 0.005923 |
| 4 3 5 3 | 1 1 1 1 | 10 18 | (-) 1223 | -0.005799 |
| 8 5 1 5 | 1 1 3 1 | 3 20 | (-) 1238 | 0.003767 |
| 8 5 1 5 | 1 2 3 1 | 3 21 | (-) 1249 | -0.002997 |
| 8 5 1 5 | 1 3 2 1 | 2 22 | (+) 1259 | 0.003023 |
| 8 5 1 5 | 1 3 2 1 | 2 22 | (-) 1259 | -0.010259 |
| 8 5 1 5 | 1 4 1 1 | 1 23 | (-) 1269 | -0.005894 |
| 8 5 1 5 | 1 4 2 1 | 2 23 | (-) 1270 | 0.003947 |
| 8 5 1 5 | 1 4 3 1 | 3 23 | (-) 1271 | -0.003526 |
| 7 5 2 5 | 1 1 1 1 | 4 20 | (-) 1239 | 0.003680 |
| 7 5 2 5 | 3 1 1 1 | 6 20 | (-) 1241 | -0.006993 |
| 7 5 2 5 | 1 3 1 1 | 4 22 | (-) 1261 | -0.006421 |
| 6 5 3 5 | 2 2 1 1 | 8 21 | (+) 1254 | -0.003242 |
| 6 5 3 5 | 2 2 1 1 | 8 21 | (-) 1254 | 0.003082 |
| 6 5 3 5 | 3 2 1 1 | 9 21 | (+) 1255 | 0.005383 |
| 6 5 3 5 | 3 2 1 1 | 9 21 | (-) 1255 | -0.008115 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9888
Printed all single excitations greater than 0.199457
Printed all double excitations greater than 0.002946
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -108.9547361497
Total MP2 energy: -109.2608773120
Total CC2 energy: -109.2651266355
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.9504330 | 25.86260 | 208595.930 | 93.95 |
| ^1Ag | 2 | 1.0008548 | 27.23465 | 219662.246 | 95.95 |
| ^1Ag | 3 | 1.0663912 | 29.01798 | 234045.807 | 94.43 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.8840636 | 24.05659 | 194029.529 | 99.07 |
| ^3Ag | 2 | 0.9671947 | 26.31871 | 212274.698 | 98.76 |
| ^3Ag | 3 | 0.9992494 | 27.19096 | 219309.890 | 97.48 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.5444350 | 14.81483 | 119489.677 | 93.59 |
| ^1B3u | 2 | 1.0104515 | 27.49579 | 221768.478 | 95.11 |
| ^1B3u | 3 | 1.0668255 | 29.02980 | 234141.136 | 98.14 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.4398185 | 11.96807 | 96528.999 | 98.67 |
| ^3B3u | 2 | 0.9858263 | 26.82570 | 216363.858 | 98.56 |
| ^3B3u | 3 | 1.0253614 | 27.90150 | 225040.817 | 99.45 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.5444350 | 14.81483 | 119489.677 | 93.59 |
| ^1B2u | 2 | 1.0104515 | 27.49579 | 221768.478 | 95.11 |
| ^1B2u | 3 | 1.0668255 | 29.02980 | 234141.136 | 98.14 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.4398185 | 11.96807 | 96528.999 | 98.67 |
| ^3B2u | 2 | 0.9858263 | 26.82570 | 216363.858 | 98.56 |
| ^3B2u | 3 | 1.0253614 | 27.90150 | 225040.817 | 99.45 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 1.0746739 | 29.24336 | 235863.648 | 96.39 |
| ^1B1g | 2 | 1.0779562 | 29.33268 | 236584.035 | 96.75 |
| ^1B1g | 3 | 1.6198852 | 44.07932 | 355523.708 | 6.05 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 1.0530072 | 28.65378 | 231108.372 | 99.15 |
| ^3B1g | 2 | 1.0781395 | 29.33767 | 236624.264 | 99.00 |
| ^3B1g | 3 | 1.6228690 | 44.16051 | 356178.572 | 18.59 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.4384374 | 11.93049 | 96225.876 | 98.17 |
| ^1B1u | 2 | 0.6501014 | 17.69016 | 142680.769 | 97.89 |
| ^1B1u | 3 | 0.8297699 | 22.57919 | 182113.445 | 95.43 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.3333093 | 9.06981 | 73152.933 | 99.60 |
| ^3B1u | 2 | 0.3780560 | 10.28743 | 82973.698 | 99.58 |
| ^3B1u | 3 | 0.7834555 | 21.31891 | 171948.595 | 98.70 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.3777306 | 10.27857 | 82902.294 | 95.84 |
| ^1B2g | 2 | 0.9162923 | 24.93358 | 201102.923 | 97.12 |
| ^1B2g | 3 | 1.1107422 | 30.22483 | 243779.724 | 91.83 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.3244378 | 8.82840 | 71205.870 | 98.97 |
| ^3B2g | 2 | 0.8840901 | 24.05731 | 194035.343 | 99.25 |
| ^3B2g | 3 | 1.0940928 | 29.77178 | 240125.603 | 98.45 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.3777306 | 10.27857 | 82902.294 | 95.84 |
| ^1B3g | 2 | 0.9162923 | 24.93358 | 201102.923 | 97.12 |
| ^1B3g | 3 | 1.1107422 | 30.22483 | 243779.724 | 91.83 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.3244378 | 8.82840 | 71205.870 | 98.97 |
| ^3B3g | 2 | 0.8840901 | 24.05731 | 194035.343 | 99.25 |
| ^3B3g | 3 | 1.0940928 | 29.77178 | 240125.603 | 98.45 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.4186681 | 11.39254 | 91887.021 | 98.55 |
| ^1Au | 2 | 0.4384373 | 11.93048 | 96225.853 | 98.17 |
| ^1Au | 3 | 1.2595544 | 34.27422 | 276440.244 | 94.77 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.3780565 | 10.28744 | 82973.811 | 99.58 |
| ^3Au | 2 | 0.4154818 | 11.30583 | 91187.712 | 99.43 |
| ^3Au | 3 | 1.2444145 | 33.86224 | 273117.414 | 98.73 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -108.3146936389
2 ^1Ag -108.2642717896
3 ^1Ag -108.1987354638
1 ^3Ag -108.3810630449
2 ^3Ag -108.2979319370
3 ^3Ag -108.2658772411
1 ^1B3u -108.7206916037
2 ^1B3u -108.2546750914
3 ^1B3u -108.1983011153
1 ^3B3u -108.8253081503
2 ^3B3u -108.2793003509
3 ^3B3u -108.2397652185
1 ^1B2u -108.7206916037
2 ^1B2u -108.2546750914
3 ^1B2u -108.1983011153
1 ^3B2u -108.8253081503
2 ^3B2u -108.2793003509
3 ^3B2u -108.2397652185
1 ^1B1g -108.1904527700
2 ^1B1g -108.1871704449
3 ^1B1g -107.6452414161
1 ^3B1g -108.2121194011
2 ^3B1g -108.1869871520
3 ^3B1g -107.6422576353
1 ^1B1u -108.8266892812
2 ^1B1u -108.6150252098
3 ^1B1u -108.4353567177
1 ^3B1u -108.9318173469
2 ^3B1u -108.8870706458
3 ^3B1u -108.4816711845
1 ^1B2g -108.8873959878
2 ^1B2g -108.3488342896
3 ^1B2g -108.1543844751
1 ^3B2g -108.9406888173
2 ^3B2g -108.3810365540
3 ^3B2g -108.1710338758
1 ^1B3g -108.8873959878
2 ^1B3g -108.3488342896
3 ^1B3g -108.1543844751
1 ^3B3g -108.9406888173
2 ^3B3g -108.3810365540
3 ^3B3g -108.1710338758
1 ^1Au -108.8464585580
2 ^1Au -108.8266893829
3 ^1Au -108.0055721955
1 ^3Au -108.8870701296
2 ^3Au -108.8496448430
3 ^3Au -108.0207121231
Total SCF energy: -108.9547361497
Total RSTAR energy: -109.2651266355
Total CCSD energy: -109.2655806492
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.8122366 | 22.10208 | 178265.326 | 1.93 |
| ^1Ag | 2 | 0.8574341 | 23.33197 | 188185.030 | 7.42 |
| ^1Ag | 3 | 0.9497205 | 25.84321 | 208439.554 | 88.37 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.8140183 | 22.15056 | 178656.362 | 0.69 |
| ^3Ag | 2 | 0.8787645 | 23.91240 | 192866.503 | 98.48 |
| ^3Ag | 3 | 0.9627461 | 26.19765 | 211298.339 | 97.44 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.5269947 | 14.34025 | 115661.963 | 86.38 |
| ^1B3u | 2 | 0.8741861 | 23.78781 | 191861.674 | 8.63 |
| ^1B3u | 3 | 0.9384050 | 25.53530 | 205956.097 | 3.84 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.4337936 | 11.80412 | 95206.686 | 98.13 |
| ^3B3u | 2 | 0.7925045 | 21.56515 | 173934.637 | 3.49 |
| ^3B3u | 3 | 0.8670953 | 23.59486 | 190305.422 | 3.15 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.5269947 | 14.34025 | 115661.963 | 86.38 |
| ^1B2u | 2 | 0.8741861 | 23.78781 | 191861.674 | 8.63 |
| ^1B2u | 3 | 0.9384050 | 25.53530 | 205956.097 | 3.84 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.4337936 | 11.80412 | 95206.686 | 98.13 |
| ^3B2u | 2 | 0.7925045 | 21.56515 | 173934.637 | 3.49 |
| ^3B2u | 3 | 0.8670953 | 23.59486 | 190305.422 | 3.15 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.8375490 | 22.79087 | 183820.759 | 0.30 |
| ^1B1g | 2 | 0.8852754 | 24.08957 | 194295.486 | 0.00 |
| ^1B1g | 3 | 0.9631098 | 26.20755 | 211378.176 | 20.15 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.8081951 | 21.99211 | 177378.320 | 0.00 |
| ^3B1g | 2 | 0.8140182 | 22.15056 | 178656.352 | 0.69 |
| ^3B1g | 3 | 0.8718295 | 23.72369 | 191344.465 | 2.83 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.4273657 | 11.62921 | 93795.922 | 96.80 |
| ^1B1u | 2 | 0.6520999 | 17.74454 | 143119.387 | 97.08 |
| ^1B1u | 3 | 0.8326179 | 22.65669 | 182738.510 | 94.02 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.3187286 | 8.67305 | 69952.836 | 99.51 |
| ^3B1u | 2 | 0.3687416 | 10.03397 | 80929.432 | 99.48 |
| ^3B1u | 3 | 0.7788052 | 21.19237 | 170927.978 | 97.49 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.3756960 | 10.22321 | 82455.749 | 94.27 |
| ^1B2g | 2 | 0.8977174 | 24.42813 | 197026.198 | 91.00 |
| ^1B2g | 3 | 0.9612434 | 26.15676 | 210968.528 | 40.44 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.3215987 | 8.75115 | 70582.756 | 98.81 |
| ^3B2g | 2 | 0.8680993 | 23.62218 | 190525.783 | 97.72 |
| ^3B2g | 3 | 0.9123940 | 24.82750 | 200247.343 | 26.61 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.3756960 | 10.22321 | 82455.749 | 94.27 |
| ^1B3g | 2 | 0.8977174 | 24.42813 | 197026.198 | 91.00 |
| ^1B3g | 3 | 0.9612434 | 26.15676 | 210968.528 | 40.44 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.3215987 | 8.75115 | 70582.756 | 98.81 |
| ^3B3g | 2 | 0.8680993 | 23.62218 | 190525.783 | 97.72 |
| ^3B3g | 3 | 0.9123940 | 24.82750 | 200247.343 | 26.61 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.4122015 | 11.21657 | 90467.771 | 98.00 |
| ^1Au | 2 | 0.4273655 | 11.62921 | 93795.892 | 96.80 |
| ^1Au | 3 | 1.0655227 | 28.99435 | 233855.201 | 0.02 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.3687417 | 10.03397 | 80929.439 | 99.48 |
| ^3Au | 2 | 0.4025593 | 10.95419 | 88351.546 | 99.09 |
| ^3Au | 3 | 0.8857141 | 24.10151 | 194391.769 | 1.48 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -108.4533440534
2 ^1Ag -108.4081465545
3 ^1Ag -108.3158601510
1 ^3Ag -108.4515623610
2 ^3Ag -108.3868161932
3 ^3Ag -108.3028345693
1 ^1B3u -108.7385859627
2 ^1B3u -108.3913945305
3 ^1B3u -108.3271756137
1 ^3B3u -108.8317870673
2 ^3B3u -108.4730761216
3 ^3B3u -108.3984853371
1 ^1B2u -108.7385859627
2 ^1B2u -108.3913945305
3 ^1B2u -108.3271756137
1 ^3B2u -108.8317870673
2 ^3B2u -108.4730761216
3 ^3B2u -108.3984853371
1 ^1B1g -108.4280316380
2 ^1B1g -108.3803052693
3 ^1B1g -108.3024708036
1 ^3B1g -108.4573855488
2 ^3B1g -108.4515624086
3 ^3B1g -108.3937511112
1 ^1B1u -108.8382149780
2 ^1B1u -108.6134807352
3 ^1B1u -108.4329627249
1 ^3B1u -108.9468520744
2 ^3B1u -108.8968390202
3 ^3B1u -108.4867754704
1 ^1B2g -108.8898846102
2 ^1B2g -108.3678632300
3 ^1B2g -108.3043372969
1 ^3B2g -108.9439819484
2 ^3B2g -108.3974813003
3 ^3B2g -108.3531866142
1 ^1B3g -108.8898846102
2 ^1B3g -108.3678632300
3 ^1B3g -108.3043372969
1 ^3B3g -108.9439819484
2 ^3B3g -108.3974813003
3 ^3B3g -108.3531866142
1 ^1Au -108.8533791501
2 ^1Au -108.8382151155
3 ^1Au -108.2000579438
1 ^3Au -108.8968389908
2 ^3Au -108.8630213808
3 ^3Au -108.3798665719
Total SCF energy: -108.9547361497
Total RSTAR energy: -109.2655806492
Total CC3 energy: -109.2771696941
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.7411830 | 20.16862 | 162670.864 | 0.93 |
| ^1Ag | 2 | 0.7489667 | 20.38042 | 164379.196 | 0.41 |
| ^1Ag | 3 | 0.7765465 | 21.13090 | 170432.245 | 2.09 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.7457857 | 20.29386 | 163681.038 | 0.40 |
| ^3Ag | 2 | 0.8756270 | 23.82702 | 192177.918 | 97.90 |
| ^3Ag | 3 | 0.9135848 | 24.85991 | 200508.686 | 23.60 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.5204396 | 14.16188 | 114223.299 | 80.59 |
| ^1B3u | 2 | 0.7840681 | 21.33558 | 172083.058 | 11.01 |
| ^1B3u | 3 | 0.8500706 | 23.13160 | 186568.934 | 1.38 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.4330046 | 11.78265 | 95033.517 | 97.54 |
| ^3B3u | 2 | 0.7070723 | 19.24042 | 155184.432 | 1.99 |
| ^3B3u | 3 | 0.7672345 | 20.87751 | 168388.510 | 4.83 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.5204396 | 14.16188 | 114223.299 | 80.59 |
| ^1B2u | 2 | 0.7840681 | 21.33558 | 172083.058 | 11.01 |
| ^1B2u | 3 | 0.8500706 | 23.13160 | 186568.934 | 1.38 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.4330046 | 11.78265 | 95033.517 | 97.54 |
| ^3B2u | 2 | 0.7070723 | 19.24042 | 155184.432 | 1.99 |
| ^3B2u | 3 | 0.7672345 | 20.87751 | 168388.510 | 4.83 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.7489651 | 20.38038 | 164378.848 | 0.21 |
| ^1B1g | 2 | 0.8196917 | 22.30494 | 179901.522 | 0.00 |
| ^1B1g | 3 | 0.8882374 | 24.17017 | 194945.564 | 0.02 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.7175854 | 19.52649 | 157491.787 | 0.00 |
| ^3B1g | 2 | 0.7457853 | 20.29385 | 163680.944 | 0.40 |
| ^3B1g | 3 | 0.7981597 | 21.71903 | 175175.809 | 1.21 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.4216660 | 11.47412 | 92544.999 | 96.46 |
| ^1B1u | 2 | 0.6258585 | 17.03048 | 137360.059 | 96.73 |
| ^1B1u | 3 | 0.8293317 | 22.56726 | 182017.258 | 92.15 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.3183592 | 8.66299 | 69871.762 | 99.49 |
| ^3B1u | 2 | 0.3665088 | 9.97321 | 80439.389 | 99.46 |
| ^3B1u | 3 | 0.7701124 | 20.95582 | 169020.124 | 93.71 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.3741453 | 10.18101 | 82115.408 | 93.11 |
| ^1B2g | 2 | 0.8776767 | 23.88280 | 192627.764 | 60.34 |
| ^1B2g | 3 | 0.9035515 | 24.58689 | 198306.627 | 56.64 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.3203029 | 8.71589 | 70298.367 | 98.61 |
| ^3B2g | 2 | 0.8294957 | 22.57173 | 182053.272 | 19.85 |
| ^3B2g | 3 | 0.8583516 | 23.35694 | 188386.402 | 94.90 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.3741453 | 10.18101 | 82115.408 | 93.11 |
| ^1B3g | 2 | 0.8776767 | 23.88280 | 192627.764 | 60.34 |
| ^1B3g | 3 | 0.9035515 | 24.58689 | 198306.627 | 56.64 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.3203029 | 8.71589 | 70298.367 | 98.61 |
| ^3B3g | 2 | 0.8294957 | 22.57173 | 182053.272 | 19.85 |
| ^3B3g | 3 | 0.8583516 | 23.35694 | 188386.402 | 94.90 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.4080084 | 11.10247 | 89547.499 | 97.98 |
| ^1Au | 2 | 0.4216659 | 11.47411 | 92544.971 | 96.46 |
| ^1Au | 3 | 0.9640709 | 26.23370 | 211589.095 | 0.03 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.3665023 | 9.97303 | 80437.950 | 99.46 |
| ^3Au | 2 | 0.3970277 | 10.80367 | 87137.502 | 98.97 |
| ^3Au | 3 | 0.8048504 | 21.90109 | 176644.241 | 1.15 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -108.5359866971
2 ^1Ag -108.5282029637
3 ^1Ag -108.5006232397
1 ^3Ag -108.5313840040
2 ^3Ag -108.4015426631
3 ^3Ag -108.3635848898
1 ^1B3u -108.7567300471
2 ^1B3u -108.4931015843
3 ^1B3u -108.4270990774
1 ^3B3u -108.8441651280
2 ^3B3u -108.5700973883
3 ^3B3u -108.5099351818
1 ^1B2u -108.7567300471
2 ^1B2u -108.4931015843
3 ^1B2u -108.4270990774
1 ^3B2u -108.8441651280
2 ^3B2u -108.5700973883
3 ^3B2u -108.5099351818
1 ^1B1g -108.5282045460
2 ^1B1g -108.4574780376
3 ^1B1g -108.3889323410
1 ^3B1g -108.5595843051
2 ^3B1g -108.5313844338
3 ^3B1g -108.4790099732
1 ^1B1u -108.8555036508
2 ^1B1u -108.6513112086
3 ^1B1u -108.4478380357
1 ^3B1u -108.9588105172
2 ^3B1u -108.9106608676
3 ^3B1u -108.5070573378
1 ^1B2g -108.9030243637
2 ^1B2g -108.3994930142
3 ^1B2g -108.3736182118
1 ^3B2g -108.9568667630
2 ^3B2g -108.4476739462
3 ^3B2g -108.4188180808
1 ^1B3g -108.9030243637
2 ^1B3g -108.3994930142
3 ^1B3g -108.3736182118
1 ^3B3g -108.9568667630
2 ^3B3g -108.4476739462
3 ^3B3g -108.4188180808
1 ^1Au -108.8691612618
2 ^1Au -108.8555037743
3 ^1Au -108.3130988307
1 ^3Au -108.9106674248
2 ^3Au -108.8801420193
3 ^3Au -108.4723193029
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 1878.138 413.514
Date and time (Linux) : Wed Oct 9 08:32:52 2019
Host name : nazare090.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 31 minutes 18 seconds
Total wall time used in DALTON: 6 minutes 54 seconds
Date and time (Linux) : Wed Oct 9 08:32:52 2019
Host name : nazare090.cluster
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