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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 2.100
*******************************************************************
*********** 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 1.05000000 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 1.0500000000
N / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -1.0500000000
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: 1.111272 0.000000
Max interatomic separation is 1.1113 Angstrom ( 2.1000 Bohr)
between atoms 2 and 1, "N _2" and "N _1".
Min YX interatomic separation is 1.1113 Angstrom ( 2.1000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: N _2 N _1 1.111272
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 8.646379 0.000000 1.000000 0.000000
IC 8.646379 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 58449.79 MHz ( 1.949675 cm-1)
@ Nuclear repulsion energy : 23.333333333333 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
-15.700898 -1.359121 -0.479771
Huckel EHT eigenvalues for symmetry : 2
-0.646007
Huckel EHT eigenvalues for symmetry : 3
-0.646007
Huckel EHT eigenvalues for symmetry : 5
-15.693417 -0.815719 -0.228674
Huckel EHT eigenvalues for symmetry : 6
-0.371393
Huckel EHT eigenvalues for symmetry : 7
-0.371393
**********************************************************************
*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 -108.644405097 2.65D+00 -1.09D+02 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.011175
@ MULPOP N _1 -0.00; N _2 -0.00;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -108.943114183 4.00D-01 -2.99D-01 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 1.999128
@ MULPOP N _1 -0.00; N _2 -0.00;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -108.951791222 8.36D-02 -8.68D-03 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.003969
@ MULPOP N _1 0.00; N _2 0.00;
3 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 4 -108.952323597 1.51D-02 -5.32D-04 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.003437
@ MULPOP N _1 -0.00; N _2 -0.00;
-----------------------------------------------------------------------------
@ 5 -108.952342517 1.55D-03 -1.89D-05 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.003533
@ MULPOP N _1 -0.00; N _2 -0.00;
-----------------------------------------------------------------------------
@ 6 -108.952342704 1.04D-04 -1.87D-07 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.003525
@ MULPOP N _1 0.00; N _2 0.00;
-----------------------------------------------------------------------------
@ 7 -108.952342705 7.87D-06 -5.84D-10 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.003526
@ MULPOP N _1 -0.00; N _2 -0.00;
-----------------------------------------------------------------------------
@ 8 -108.952342705 8.80D-07 -5.83D-12 3 1 1 0 2 0 0 0
@ *** DIIS converged in 8 iterations !
@ Converged SCF energy, gradient: -108.952342704568 8.80D-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 -15.69192692 -1.46153496 -0.62564692 0.80810254 0.88094565
1.76160460 2.78252680 3.86115301
2 B3u -0.60278230 0.87559838 1.86792697
3 B2u -0.60278230 0.87559838 1.86792697
4 B1g 1.76160460
5 B1u -15.68875632 -0.77902211 0.58850767 1.08729520 1.56371034
2.28935177 3.24320361 4.18847432
6 B2g 0.16800662 1.04752809 2.98066728
7 B3g 0.16800662 1.04752809 2.98066728
8 Au 2.28935177
E(LUMO) : 0.16800662 au (symmetry 7)
- E(HOMO) : -0.60278230 au (symmetry 2)
------------------------------------------
gap : 0.77078892 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: -108.952342704568
@ Nuclear repulsion: 23.333333333333
@ Electronic energy: -132.285676037901
@ Final gradient norm: 0.000000880057
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 0.7071 -0.0075 -0.0121 -0.2921 -0.3099 -0.0000 0.2870
2 N :s 0.0028 0.6618 0.1981 -1.1256 -1.3614 -0.0000 0.7225
3 N :s 0.0002 -0.1912 0.2244 1.1472 1.8399 0.0000 -0.9514
4 N :pz -0.0021 -0.3162 0.6698 0.4818 -0.6275 0.0000 -0.5215
5 N :pz 0.0014 0.1098 -0.0961 -1.0387 0.7865 -0.0000 0.7871
6 N :dxx -0.0008 -0.0059 0.0030 -0.0450 -0.0953 0.3276 0.3770
7 N :dyy -0.0008 -0.0059 0.0030 -0.0450 -0.0953 -0.3276 0.3770
8 N :dzz -0.0004 0.0184 -0.0181 -0.1097 -0.0962 -0.0000 -0.3256
Orbital 8
1 N :s 0.3242
2 N :s 2.5351
3 N :s -0.6245
4 N :pz -0.1955
5 N :pz 0.1310
6 N :dxx -0.4802
7 N :dyy -0.4802
8 N :dzz -0.6202
Molecular orbitals for symmetry species 2 (B3u)
------------------------------------------------
Orbital 1 2 3
1 N :px 0.6279 -0.9539 0.4173
2 N :px -0.0304 1.0613 -0.2585
3 N :dxz -0.0471 0.1031 0.5955
Molecular orbitals for symmetry species 3 (B2u)
------------------------------------------------
Orbital 1 2 3
1 N :py 0.6279 -0.9539 0.4173
2 N :py -0.0304 1.0613 -0.2585
3 N :dyz -0.0471 0.1031 0.5955
Molecular orbitals for symmetry species 4 (B1g)
------------------------------------------------
Orbital 1
1 N :dxy 0.6551
Molecular orbitals for symmetry species 5 (B1u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :s 0.7078 0.0030 0.0197 -0.2189 -0.6650 -0.0000 -0.1534
2 N :s 0.0033 0.6567 -0.3571 -0.5965 -2.7082 -0.0000 -0.6980
3 N :s -0.0017 0.0563 -3.4350 1.8881 8.0477 0.0000 -2.4617
4 N :pz -0.0030 0.3163 0.1109 -1.0089 0.4158 -0.0000 1.5983
5 N :pz 0.0019 -0.0384 2.4743 0.3233 -3.0818 -0.0000 0.8061
6 N :dxx -0.0007 0.0022 0.0035 -0.0107 -0.1566 -0.3869 0.2798
7 N :dyy -0.0007 0.0022 0.0035 -0.0107 -0.1566 0.3869 0.2798
8 N :dzz 0.0002 -0.0098 -0.0452 -0.2129 0.0029 0.0000 -0.7722
Orbital 8
1 N :s -0.1129
2 N :s 1.1017
3 N :s 3.2731
4 N :pz 0.5749
5 N :pz -1.4785
6 N :dxx -0.6441
7 N :dyy -0.6441
8 N :dzz -0.6982
Molecular orbitals for symmetry species 6 (B2g)
------------------------------------------------
Orbital 1 2 3
1 N :px 0.6337 1.0795 -0.3308
2 N :px 0.3729 -1.6478 -0.3026
3 N :dxz 0.0131 0.0637 1.0892
Molecular orbitals for symmetry species 7 (B3g)
------------------------------------------------
Orbital 1 2 3
1 N :py 0.6337 1.0795 -0.3308
2 N :py 0.3729 -1.6478 -0.3026
3 N :dyz 0.0131 0.0637 1.0892
Molecular orbitals for symmetry species 8 (Au )
------------------------------------------------
Orbital 1
1 N :dxy 0.7738
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 : -109.2736759950893770
Iter. 1: Coupled cluster CC2 energy : -109.2734949061294429
Iter. 2: Coupled cluster CC2 energy : -109.2785562201303691
Iter. 3: Coupled cluster CC2 energy : -109.2792385566138904
Iter. 4: Coupled cluster CC2 energy : -109.2792258123759552
Iter. 5: Coupled cluster CC2 energy : -109.2792282935553487
Iter. 6: Coupled cluster CC2 energy : -109.2792286647827069
Iter. 7: Coupled cluster CC2 energy : -109.2792286620850319
CC2 energy converged to within 0.10D-07 is -109.279228662085
Final 2-norm of the CC vector function: 3.10913911D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -108.9523427046
Total MP2 energy: -109.2736759951
Total CC2 energy: -109.2792286621
+--------------------------------------------+
! 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 0.9391011597 25.5542424697
2 1.0095418503 27.4710311649
3 1.0551439108 28.7119263543
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.340127502343464
@@ 1 2 -108.269686811771294
@@ 1 3 -108.224084751257934
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 25.5542 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.1583 %
Double Excitation Contribution : 6.8417 %
||T1||/||T2|| : 3.6900
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 | | 0.942684 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 2 1 3 3 | 14 13 | 987 | -0.061134 |
| 6 5 2 1 | 1 1 1 3 | 19 13 | 1067 | 0.127075 |
| 7 5 3 1 | 1 1 1 3 | 22 13 | 1127 | 0.127080 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9616
Printed all single excitations greater than 0.193037
Printed all double excitations greater than 0.052313
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 27.4710 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9751 %
Double Excitation Contribution : 4.0249 %
||T1||/||T2|| : 4.8832
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 | | 0.927390 |
| 2 2 | 1 1 | 16 | | 0.211649 |
| 3 3 | 1 1 | 18 | | 0.211648 |
+-----------------------------------------------------------------------------+
| 1 5 5 1 | 1 2 2 3 | 30 14 | 1332 | -0.050732 |
| 1 6 5 2 | 1 1 2 1 | 30 19 | 1337 | 0.093161 |
| 1 7 5 3 | 1 1 2 1 | 30 22 | 1340 | 0.093161 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9847
Printed all single excitations greater than 0.195934
Printed all double excitations greater than 0.040124
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.7119 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.7919 %
Double Excitation Contribution : 6.2081 %
||T1||/||T2|| : 3.8869
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 | | 0.856575 |
| 2 2 | 1 1 | 16 | | -0.283836 |
| 3 3 | 1 1 | 18 | | -0.283830 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 3 | 19 13 | 1067 | -0.052476 |
| 7 5 3 1 | 1 1 1 3 | 22 13 | 1127 | -0.052472 |
| 7 6 3 2 | 1 1 1 1 | 22 19 | 1133 | -0.051101 |
| 1 6 5 2 | 2 1 2 1 | 31 19 | 1367 | 0.096194 |
| 1 7 5 3 | 2 1 2 1 | 31 22 | 1370 | 0.096195 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9599
Printed all single excitations greater than 0.193692
Printed all double excitations greater than 0.049832
--------------------------
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 0.8814520720 23.9855309947
2 0.9694519761 26.3801301950
3 0.9936170899 27.0376963900
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.397776590053269
@@ 1 2 -108.309776685977496
@@ 1 3 -108.285611572216482
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.9855 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7570 %
Double Excitation Contribution (+/-): 0.3808 % / 0.8622 %
||T1||/||T2|| : 8.9134
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 | | -0.243391 |
| 1 1 | 2 3 | 12 | | 0.289106 |
| 5 5 | 1 2 | 26 | | 0.896847 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 2 1 3 3 | 14 13 | (-) 987 | -0.022302 |
| 6 5 2 1 | 1 1 1 3 | 19 13 | (+) 1067 | 0.030625 |
| 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | 0.043411 |
| 7 5 3 1 | 1 1 1 3 | 22 13 | (+) 1127 | 0.030625 |
| 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | 0.043411 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.198753
Printed all double excitations greater than 0.022298
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.3801 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7261 %
Double Excitation Contribution (+/-): 0.4720 % / 0.8019 %
||T1||/||T2|| : 8.8034
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 | | 0.734959 |
| 1 1 | 2 3 | 12 | | 0.504830 |
| 2 2 | 1 1 | 16 | | 0.290460 |
| 3 3 | 1 1 | 18 | | 0.290453 |
+-----------------------------------------------------------------------------+
| 6 1 5 2 | 1 1 2 1 | 16 7 | (+) 623 | -0.029659 |
| 7 1 5 3 | 1 1 2 1 | 16 8 | (+) 795 | -0.029659 |
| 1 6 5 2 | 1 1 2 1 | 30 19 | (-) 1337 | -0.035819 |
| 1 6 5 2 | 2 1 2 1 | 31 19 | (-) 1367 | -0.024909 |
| 1 7 5 3 | 1 1 2 1 | 30 22 | (-) 1340 | -0.035819 |
| 1 7 5 3 | 2 1 2 1 | 31 22 | (-) 1370 | -0.024909 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9845
Printed all single excitations greater than 0.198722
Printed all double excitations greater than 0.022573
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.0377 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4570 %
Double Excitation Contribution (+/-): 0.9427 % / 1.6002 %
||T1||/||T2|| : 6.1906
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 | | 0.622171 |
| 1 1 | 2 3 | 12 | | -0.622699 |
| 5 5 | 1 2 | 26 | | 0.368067 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 3 | 19 13 | (+) 1067 | 0.045066 |
| 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | 0.054466 |
| 7 5 3 1 | 1 1 1 3 | 22 13 | (+) 1127 | 0.045065 |
| 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | 0.054463 |
| 1 6 5 2 | 1 1 2 1 | 30 19 | (-) 1337 | -0.033831 |
| 1 6 5 2 | 2 1 2 1 | 31 19 | (-) 1367 | 0.036810 |
| 1 7 5 3 | 1 1 2 1 | 30 22 | (-) 1340 | -0.033831 |
| 1 7 5 3 | 2 1 2 1 | 31 22 | (-) 1370 | 0.036810 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9619
Printed all single excitations greater than 0.197441
Printed all double excitations greater than 0.031894
*******************************************************************************
--------------------------
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. 8
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5302584862 14.4290673987
2 1.0141101230 27.5953401868
3 1.0639443510 28.9513985136
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.748970175879535
@@ 2 2 -108.265118539133653
@@ 2 3 -108.215284311066853
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.4291 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7281 %
Double Excitation Contribution : 7.2719 %
||T1||/||T2|| : 3.5709
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 | | 0.955222 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 1 1 1 2 | 1 7 | 841 | 0.060967 |
| 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.160760 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.128403 |
| 2 5 5 1 | 2 5 1 2 | 18 11 | 938 | -0.062057 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.192591
Printed all double excitations greater than 0.053933
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 27.5953 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3762 %
Double Excitation Contribution : 5.6238 %
||T1||/||T2|| : 4.0965
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 | | 0.969280 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.061054 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.052908 |
| 2 5 5 1 | 1 1 1 3 | 17 13 | 977 | 0.079055 |
| 2 5 5 1 | 2 1 2 3 | 20 13 | 980 | 0.065383 |
| 6 1 1 5 | 3 3 2 2 | 6 32 | 1346 | -0.052536 |
| 5 1 2 5 | 2 3 1 2 | 11 32 | 1351 | 0.090294 |
| 5 1 2 5 | 5 3 1 2 | 14 32 | 1354 | 0.090486 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9878
Printed all single excitations greater than 0.194295
Printed all double excitations greater than 0.047429
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.9514 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1540 %
Double Excitation Contribution : 1.8460 %
||T1||/||T2|| : 7.2919
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 | | 0.979340 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 2 3 | 4 12 | 202 | -0.048988 |
| 2 1 1 1 | 2 2 3 3 | 6 12 | 204 | -0.031136 |
| 2 5 1 5 | 1 2 2 2 | 3 27 | 471 | 0.029289 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9815
Printed all single excitations greater than 0.198145
Printed all double excitations greater than 0.027173
*******************************************************************************
--------------------------
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. 8
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4274232615 11.6307785890
2 0.9894592835 26.9245567246
3 1.0215729785 27.7984148154
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.851805400584936
@@ 2 2 -108.289769378541550
@@ 2 3 -108.257655683623170
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.6308 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5029 %
Double Excitation Contribution (+/-): 0.3872 % / 1.1099 %
||T1||/||T2|| : 8.1115
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 | | 0.983498 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.042578 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | 0.042549 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.057541 |
| 2 5 5 1 | 2 5 1 2 | 18 11 | (-) 938 | 0.029275 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9875
Printed all single excitations greater than 0.198497
Printed all double excitations greater than 0.024471
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.9246 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3812 %
Double Excitation Contribution (+/-): 0.5084 % / 1.1104 %
||T1||/||T2|| : 7.7957
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 | | -0.319804 |
| 1 2 | 2 1 | 8 | | -0.223959 |
| 2 1 | 1 3 | 5 | | -0.905193 |
+-----------------------------------------------------------------------------+
| 6 5 5 5 | 1 2 1 2 | 13 27 | (+) 481 | 0.035884 |
| 2 1 3 3 | 2 5 1 1 | 7 12 | (+) 664 | 0.029111 |
| 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | 0.031579 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | 0.027008 |
| 2 5 5 1 | 1 1 1 3 | 17 13 | (-) 977 | 0.031857 |
| 2 5 5 1 | 2 1 2 3 | 20 13 | (+) 980 | -0.025499 |
| 2 5 5 1 | 2 1 2 3 | 20 13 | (-) 980 | 0.026461 |
| 5 1 2 5 | 2 3 1 2 | 11 32 | (-) 1351 | 0.040481 |
| 5 1 2 5 | 5 3 1 2 | 14 32 | (-) 1354 | 0.039988 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9906
Printed all single excitations greater than 0.198375
Printed all double excitations greater than 0.025447
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.7984 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3424 %
Double Excitation Contribution (+/-): 0.1581 % / 0.4995 %
||T1||/||T2|| : 12.2907
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 | | 0.917994 |
| 2 1 | 1 3 | 5 | | -0.355566 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 5 3 1 | 6 5 | (-) 78 | 0.003301 |
| 2 1 1 1 | 2 5 2 2 | 4 10 | (-) 166 | 0.004596 |
| 2 1 1 1 | 2 2 2 3 | 4 12 | (-) 202 | 0.008841 |
| 2 1 1 1 | 2 2 3 3 | 6 12 | (+) 204 | -0.006612 |
| 2 1 1 1 | 2 2 3 3 | 6 12 | (-) 204 | 0.014212 |
| 2 1 1 1 | 2 5 1 3 | 2 15 | (+) 254 | 0.005003 |
| 2 1 1 1 | 2 5 1 3 | 2 15 | (-) 254 | 0.008660 |
| 1 1 2 1 | 1 5 1 1 | 7 5 | (+) 79 | -0.004069 |
| 1 1 2 1 | 3 1 1 2 | 9 6 | (-) 99 | -0.005287 |
| 1 1 2 1 | 4 3 1 2 | 10 8 | (-) 136 | -0.003775 |
| 1 1 2 1 | 1 4 1 2 | 7 9 | (+) 151 | -0.004128 |
| 1 1 2 1 | 1 4 1 2 | 7 9 | (-) 151 | -0.005067 |
| 1 1 2 1 | 3 5 1 2 | 9 10 | (-) 171 | -0.004570 |
| 1 1 2 1 | 1 5 1 3 | 7 15 | (-) 259 | 0.004701 |
| 4 1 3 1 | 1 1 1 3 | 12 11 | (-) 192 | 0.007985 |
| 4 1 3 1 | 1 3 1 3 | 12 13 | (+) 228 | 0.007612 |
| 4 1 3 1 | 1 5 1 3 | 12 15 | (-) 264 | -0.005684 |
| 6 1 5 1 | 1 5 2 1 | 16 5 | (+) 88 | -0.003782 |
| 6 1 5 1 | 2 3 1 2 | 14 8 | (-) 140 | -0.006177 |
| 6 1 5 1 | 3 3 1 2 | 15 8 | (+) 141 | 0.003300 |
| 6 1 5 1 | 2 4 2 2 | 17 9 | (+) 161 | 0.005392 |
| 6 1 5 1 | 2 4 2 2 | 17 9 | (-) 161 | 0.007090 |
| 6 1 5 1 | 1 1 1 3 | 13 11 | (-) 193 | 0.003939 |
| 6 1 5 1 | 2 1 1 3 | 14 11 | (-) 194 | -0.003629 |
| 6 1 5 1 | 3 1 2 3 | 18 11 | (-) 198 | 0.012814 |
| 6 1 5 1 | 2 2 1 3 | 14 12 | (-) 212 | 0.009625 |
| 6 1 5 1 | 3 2 1 3 | 15 12 | (+) 213 | -0.006412 |
| 6 1 5 1 | 1 2 2 3 | 16 12 | (+) 214 | -0.003559 |
| 6 1 5 1 | 1 2 2 3 | 16 12 | (-) 214 | 0.005145 |
| 6 1 5 1 | 2 5 1 3 | 14 15 | (+) 266 | -0.005279 |
| 1 2 2 2 | 1 2 1 1 | 7 17 | (-) 295 | -0.004342 |
| 1 2 2 2 | 3 2 1 1 | 9 17 | (+) 297 | 0.003973 |
| 6 2 5 2 | 3 1 1 1 | 15 16 | (+) 285 | 0.003997 |
| 2 5 1 5 | 1 1 3 1 | 5 20 | (+) 347 | 0.005003 |
| 2 5 1 5 | 1 1 3 1 | 5 20 | (-) 347 | 0.008660 |
| 2 5 1 5 | 1 2 2 2 | 3 27 | (+) 471 | 0.006095 |
| 2 5 1 5 | 1 2 2 2 | 3 27 | (-) 471 | 0.013168 |
| 1 5 2 5 | 4 1 1 1 | 10 20 | (-) 352 | 0.004701 |
| 1 5 2 5 | 2 2 1 2 | 8 27 | (-) 476 | 0.014676 |
| 1 5 2 5 | 3 2 1 2 | 9 27 | (-) 477 | 0.006805 |
| 1 5 2 5 | 2 4 1 2 | 8 29 | (+) 512 | 0.003720 |
| 6 5 5 5 | 3 1 1 1 | 15 20 | (+) 357 | -0.005279 |
| 6 5 5 5 | 3 1 1 1 | 15 20 | (-) 357 | -0.006470 |
| 6 5 5 5 | 1 2 1 2 | 13 27 | (-) 481 | -0.014480 |
| 6 5 5 5 | 2 2 1 2 | 14 27 | (+) 482 | 0.003322 |
| 6 5 5 5 | 2 2 1 2 | 14 27 | (-) 482 | 0.003793 |
| 6 5 5 5 | 1 3 2 2 | 16 28 | (-) 502 | 0.003474 |
| 8 3 5 1 | 1 1 1 2 | 8 3 | (-) 584 | 0.003629 |
| 3 4 2 2 | 2 1 1 1 | 5 7 | (-) 617 | 0.003377 |
| 2 4 3 2 | 1 1 1 1 | 6 7 | (-) 618 | 0.003602 |
| 2 4 3 2 | 2 1 1 1 | 7 7 | (-) 619 | 0.005254 |
| 8 4 5 2 | 1 1 1 1 | 8 7 | (-) 620 | 0.005742 |
| 4 1 1 3 | 1 1 1 1 | 1 8 | (-) 622 | -0.006040 |
| 3 1 2 3 | 2 2 1 1 | 5 9 | (+) 635 | 0.003981 |
| 2 1 3 3 | 2 1 1 1 | 7 8 | (+) 628 | -0.009973 |
| 2 1 3 3 | 2 1 1 1 | 7 8 | (-) 628 | 0.011183 |
| 2 1 3 3 | 2 3 1 1 | 7 10 | (-) 646 | -0.003942 |
| 2 1 3 3 | 2 5 1 1 | 7 12 | (+) 664 | 0.012200 |
| 8 1 5 3 | 1 5 1 1 | 8 12 | (+) 665 | 0.004038 |
| 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | 0.011513 |
| 6 5 1 1 | 1 6 2 2 | 4 12 | (+) 944 | 0.009236 |
| 6 5 1 1 | 1 6 2 2 | 4 12 | (-) 944 | 0.008174 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | -0.009422 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | 0.009938 |
| 6 5 1 1 | 1 6 3 2 | 7 12 | (+) 947 | -0.003541 |
| 6 5 1 1 | 1 6 3 2 | 7 12 | (-) 947 | 0.004761 |
| 6 5 1 1 | 1 2 1 3 | 1 14 | (+) 981 | -0.003858 |
| 6 5 1 1 | 1 2 1 3 | 1 14 | (-) 981 | 0.004165 |
| 6 5 1 1 | 2 4 1 3 | 2 16 | (-) 1022 | 0.003674 |
| 6 5 1 1 | 2 5 2 3 | 5 17 | (-) 1045 | -0.010200 |
| 6 5 1 1 | 2 5 3 3 | 8 17 | (+) 1048 | 0.010245 |
| 6 5 1 1 | 2 5 3 3 | 8 17 | (-) 1048 | -0.010935 |
| 5 5 2 1 | 3 1 1 2 | 12 7 | (-) 852 | 0.007285 |
| 5 5 2 1 | 5 6 1 2 | 14 12 | (-) 954 | 0.011220 |
| 5 5 2 1 | 3 1 1 3 | 12 13 | (-) 972 | -0.004992 |
| 2 5 5 1 | 1 1 1 3 | 17 13 | (-) 977 | 0.015003 |
| 2 5 5 1 | 2 1 1 3 | 18 13 | (-) 978 | 0.004774 |
| 2 5 5 1 | 2 1 2 3 | 20 13 | (+) 980 | -0.011186 |
| 2 5 5 1 | 2 1 2 3 | 20 13 | (-) 980 | 0.011930 |
| 2 5 5 1 | 1 4 2 3 | 19 16 | (-) 1039 | -0.007296 |
| 2 5 5 1 | 1 6 2 3 | 19 18 | (-) 1079 | 0.003658 |
| 6 6 1 2 | 2 1 1 1 | 2 19 | (+) 1082 | -0.003685 |
| 6 6 1 2 | 2 1 1 1 | 2 19 | (-) 1082 | 0.004816 |
| 6 6 1 2 | 2 2 3 1 | 8 20 | (+) 1108 | 0.003360 |
| 5 6 2 2 | 4 2 1 1 | 13 20 | (-) 1113 | 0.009095 |
| 8 6 3 2 | 1 2 1 1 | 16 20 | (+) 1116 | -0.009077 |
| 8 6 3 2 | 1 2 1 1 | 16 20 | (-) 1116 | 0.010404 |
| 6 7 1 3 | 1 3 1 1 | 1 24 | (-) 1181 | 0.006079 |
| 6 7 1 3 | 2 3 1 1 | 2 24 | (-) 1182 | 0.003261 |
| 6 7 1 3 | 1 3 2 1 | 4 24 | (+) 1184 | -0.006078 |
| 6 7 1 3 | 1 3 2 1 | 4 24 | (-) 1184 | 0.006576 |
| 6 7 1 3 | 2 3 2 1 | 5 24 | (+) 1185 | -0.003253 |
| 8 7 3 3 | 1 2 1 1 | 16 23 | (+) 1176 | 0.003265 |
| 8 7 3 3 | 1 2 1 1 | 16 23 | (-) 1176 | -0.005056 |
| 2 7 5 3 | 2 1 1 1 | 18 22 | (-) 1158 | -0.004553 |
| 6 1 1 5 | 3 3 2 2 | 6 32 | (-) 1346 | -0.008271 |
| 6 1 1 5 | 2 4 1 2 | 2 33 | (-) 1362 | -0.004588 |
| 6 1 1 5 | 3 4 1 2 | 3 33 | (-) 1363 | -0.005328 |
| 5 1 2 5 | 2 3 1 2 | 11 32 | (-) 1351 | 0.014081 |
| 5 1 2 5 | 3 3 1 2 | 12 32 | (-) 1352 | 0.004123 |
| 5 1 2 5 | 5 3 1 2 | 14 32 | (-) 1354 | 0.015340 |
| 5 1 2 5 | 6 3 1 2 | 15 32 | (-) 1355 | 0.004439 |
| 8 1 3 5 | 1 5 1 2 | 16 34 | (-) 1396 | 0.005038 |
| 2 1 5 5 | 2 3 2 1 | 20 27 | (-) 1260 | 0.004553 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9873
Printed all single excitations greater than 0.199341
Printed all double excitations greater than 0.003244
*******************************************************************************
--------------------------
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. 9
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5302584862 14.4290673987
2 1.0141101230 27.5953401868
3 1.0639443510 28.9513985136
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.748970175879535
@@ 3 2 -108.265118539133638
@@ 3 3 -108.215284311066853
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.4291 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7281 %
Double Excitation Contribution : 7.2719 %
||T1||/||T2|| : 3.5709
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 | | 0.955222 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 1 1 2 2 | 4 7 | 844 | 0.060967 |
| 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.128403 |
| 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.160760 |
| 3 5 5 1 | 2 5 1 2 | 18 11 | 938 | -0.062057 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.192591
Printed all double excitations greater than 0.053933
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 27.5953 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3762 %
Double Excitation Contribution : 5.6238 %
||T1||/||T2|| : 4.0965
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 | | 0.969280 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.052908 |
| 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.061054 |
| 3 5 5 1 | 1 1 1 3 | 17 13 | 977 | 0.065383 |
| 3 5 5 1 | 2 1 2 3 | 20 13 | 980 | 0.079055 |
| 7 1 1 5 | 3 3 2 2 | 6 32 | 1346 | -0.052536 |
| 5 1 3 5 | 1 3 1 2 | 11 32 | 1351 | 0.090486 |
| 5 1 3 5 | 4 3 1 2 | 14 32 | 1354 | 0.090294 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9878
Printed all single excitations greater than 0.194295
Printed all double excitations greater than 0.047429
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.9514 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1540 %
Double Excitation Contribution : 1.8460 %
||T1||/||T2|| : 7.2919
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 | | 0.979340 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 4 1 3 | 1 14 | 235 | -0.048988 |
| 7 1 5 1 | 2 3 2 3 | 17 13 | 233 | -0.031136 |
| 3 5 1 5 | 1 2 2 2 | 3 27 | 471 | 0.029289 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9815
Printed all single excitations greater than 0.198145
Printed all double excitations greater than 0.027173
*******************************************************************************
--------------------------
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. 9
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4274232615 11.6307785890
2 0.9894592835 26.9245567246
3 1.0215729785 27.7984148154
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.851805400584936
@@ 3 2 -108.289769378541536
@@ 3 3 -108.257655683623170
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.6308 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5029 %
Double Excitation Contribution (+/-): 0.3872 % / 1.1099 %
||T1||/||T2|| : 8.1115
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 | | 0.983498 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.057541 |
| 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.042578 |
| 3 5 5 1 | 2 5 1 2 | 18 11 | (-) 938 | 0.029275 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | -0.042549 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9875
Printed all single excitations greater than 0.198497
Printed all double excitations greater than 0.024471
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.9246 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3812 %
Double Excitation Contribution (+/-): 0.5084 % / 1.1104 %
||T1||/||T2|| : 7.7957
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 | | -0.319804 |
| 1 3 | 2 1 | 9 | | -0.223959 |
| 3 1 | 1 3 | 5 | | -0.905193 |
+-----------------------------------------------------------------------------+
| 7 5 5 5 | 3 2 1 2 | 15 27 | (+) 483 | 0.035884 |
| 2 1 3 2 | 2 2 1 1 | 7 8 | (+) 628 | 0.029111 |
| 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | 0.027008 |
| 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | 0.031579 |
| 3 5 5 1 | 1 1 1 3 | 17 13 | (-) 977 | 0.026461 |
| 3 5 5 1 | 2 1 2 3 | 20 13 | (-) 980 | 0.031857 |
| 5 1 3 5 | 1 3 1 2 | 11 32 | (-) 1351 | 0.039988 |
| 5 1 3 5 | 4 3 1 2 | 14 32 | (-) 1354 | 0.040481 |
| 4 6 5 1 | 1 2 1 3 | 10 8 | (+) 1487 | 0.025499 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9906
Printed all single excitations greater than 0.198375
Printed all double excitations greater than 0.025447
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.7984 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3424 %
Double Excitation Contribution (+/-): 0.1581 % / 0.4995 %
||T1||/||T2|| : 12.2907
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 | | 0.917994 |
| 3 1 | 1 3 | 5 | | -0.355566 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 5 2 2 | 4 10 | (-) 166 | 0.004596 |
| 3 1 1 1 | 2 2 3 3 | 6 12 | (-) 204 | -0.006470 |
| 3 1 1 1 | 1 4 1 3 | 1 14 | (-) 235 | 0.008841 |
| 4 1 2 1 | 1 4 1 2 | 7 9 | (+) 151 | -0.004128 |
| 4 1 2 1 | 1 4 1 2 | 7 9 | (-) 151 | -0.005067 |
| 4 1 2 1 | 1 3 1 3 | 7 13 | (-) 223 | 0.007985 |
| 4 1 2 1 | 1 5 1 3 | 7 15 | (+) 259 | 0.007612 |
| 1 1 3 1 | 1 5 1 1 | 8 5 | (-) 80 | 0.003301 |
| 1 1 3 1 | 2 5 1 1 | 9 5 | (+) 81 | -0.004069 |
| 1 1 3 1 | 2 1 1 2 | 9 6 | (-) 99 | -0.005287 |
| 1 1 3 1 | 3 3 1 2 | 10 8 | (-) 136 | -0.003775 |
| 1 1 3 1 | 4 5 1 2 | 11 10 | (-) 173 | -0.004570 |
| 1 1 3 1 | 5 1 1 3 | 12 11 | (+) 192 | 0.005003 |
| 1 1 3 1 | 5 1 1 3 | 12 11 | (-) 192 | 0.008660 |
| 1 1 3 1 | 1 3 1 3 | 8 13 | (-) 224 | 0.003939 |
| 1 1 3 1 | 2 3 1 3 | 9 13 | (-) 225 | 0.003629 |
| 1 1 3 1 | 2 4 1 3 | 9 14 | (-) 243 | 0.009625 |
| 1 1 3 1 | 3 4 1 3 | 10 14 | (+) 244 | -0.006412 |
| 1 1 3 1 | 4 4 1 3 | 11 14 | (+) 245 | -0.003559 |
| 1 1 3 1 | 4 4 1 3 | 11 14 | (-) 245 | 0.005145 |
| 7 1 5 1 | 1 5 2 1 | 16 5 | (+) 88 | -0.003782 |
| 7 1 5 1 | 1 3 2 2 | 16 8 | (-) 142 | -0.006177 |
| 7 1 5 1 | 2 3 2 2 | 17 8 | (+) 143 | 0.003300 |
| 7 1 5 1 | 2 4 2 2 | 17 9 | (+) 161 | 0.005392 |
| 7 1 5 1 | 2 4 2 2 | 17 9 | (-) 161 | 0.007090 |
| 7 1 5 1 | 2 1 2 3 | 17 11 | (-) 197 | 0.004701 |
| 7 1 5 1 | 1 3 1 3 | 13 13 | (-) 229 | 0.012814 |
| 7 1 5 1 | 2 3 2 3 | 17 13 | (-) 233 | 0.014212 |
| 3 2 1 2 | 2 2 1 1 | 2 17 | (-) 290 | -0.004701 |
| 1 2 3 2 | 2 2 1 1 | 9 17 | (-) 297 | 0.005684 |
| 7 2 5 2 | 3 1 1 1 | 15 16 | (+) 285 | -0.005003 |
| 7 2 5 2 | 3 1 1 1 | 15 16 | (-) 285 | -0.008660 |
| 3 3 1 3 | 2 2 2 1 | 4 19 | (-) 328 | -0.004342 |
| 1 3 3 3 | 3 1 1 1 | 10 18 | (+) 316 | 0.003997 |
| 3 5 1 5 | 1 2 2 2 | 3 27 | (+) 471 | 0.006095 |
| 3 5 1 5 | 1 2 2 2 | 3 27 | (-) 471 | 0.013168 |
| 1 5 3 5 | 1 2 1 2 | 8 27 | (-) 476 | 0.014676 |
| 1 5 3 5 | 2 2 1 2 | 9 27 | (-) 477 | 0.006805 |
| 1 5 3 5 | 3 4 1 2 | 10 29 | (+) 514 | 0.003720 |
| 7 5 5 5 | 3 2 1 2 | 15 27 | (-) 483 | -0.014480 |
| 7 5 5 5 | 1 2 2 2 | 16 27 | (+) 484 | 0.003322 |
| 7 5 5 5 | 1 2 2 2 | 16 27 | (-) 484 | 0.003793 |
| 7 5 5 5 | 1 3 2 2 | 16 28 | (-) 502 | 0.003474 |
| 2 2 3 1 | 2 1 1 2 | 7 3 | (-) 583 | 0.003629 |
| 4 1 1 2 | 1 2 3 1 | 3 8 | (+) 624 | 0.005279 |
| 3 1 2 2 | 2 5 1 1 | 5 11 | (-) 653 | 0.003377 |
| 2 1 3 2 | 2 2 1 1 | 7 8 | (+) 628 | 0.012200 |
| 2 1 3 2 | 1 5 1 1 | 6 11 | (-) 654 | 0.003602 |
| 2 1 3 2 | 2 5 1 1 | 7 11 | (+) 655 | 0.006612 |
| 2 1 3 2 | 2 5 1 1 | 7 11 | (-) 655 | 0.005742 |
| 8 1 5 2 | 1 2 1 1 | 8 8 | (+) 629 | 0.004038 |
| 8 1 5 2 | 1 5 2 1 | 9 11 | (+) 657 | -0.005279 |
| 8 1 5 2 | 1 5 2 1 | 9 11 | (-) 657 | 0.006040 |
| 4 4 1 3 | 1 1 1 1 | 1 12 | (+) 658 | -0.003973 |
| 4 4 1 3 | 1 1 3 1 | 3 12 | (-) 660 | 0.005254 |
| 2 4 3 3 | 2 1 1 1 | 7 12 | (+) 664 | -0.009973 |
| 2 4 3 3 | 2 1 1 1 | 7 12 | (-) 664 | 0.011183 |
| 3 6 2 5 | 2 1 1 1 | 5 13 | (+) 671 | 0.003981 |
| 2 6 3 5 | 2 2 1 1 | 7 14 | (-) 682 | -0.003942 |
| 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | 0.009938 |
| 7 5 1 1 | 1 6 2 2 | 4 12 | (-) 944 | 0.004761 |
| 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | 0.011513 |
| 7 5 1 1 | 1 6 3 2 | 7 12 | (+) 947 | 0.009236 |
| 7 5 1 1 | 1 6 3 2 | 7 12 | (-) 947 | 0.008174 |
| 7 5 1 1 | 1 2 1 3 | 1 14 | (-) 981 | 0.004774 |
| 7 5 1 1 | 2 4 1 3 | 2 16 | (-) 1022 | 0.003674 |
| 5 5 3 1 | 2 1 1 2 | 12 7 | (-) 852 | 0.007285 |
| 5 5 3 1 | 4 6 1 2 | 14 12 | (-) 954 | 0.011220 |
| 5 5 3 1 | 2 1 1 3 | 12 13 | (-) 972 | -0.004992 |
| 5 5 3 1 | 6 5 1 3 | 16 17 | (-) 1056 | 0.004553 |
| 5 5 3 1 | 3 6 1 3 | 13 18 | (-) 1073 | -0.007296 |
| 3 5 5 1 | 1 1 1 3 | 17 13 | (-) 977 | 0.011930 |
| 3 5 5 1 | 2 1 1 3 | 18 13 | (-) 978 | 0.004165 |
| 3 5 5 1 | 2 1 2 3 | 20 13 | (-) 980 | 0.015003 |
| 3 5 5 1 | 1 6 2 3 | 19 18 | (-) 1079 | -0.010935 |
| 7 6 1 2 | 2 1 1 1 | 2 19 | (-) 1082 | -0.010200 |
| 5 6 3 2 | 3 2 1 1 | 13 20 | (-) 1113 | 0.004816 |
| 5 6 3 2 | 6 2 1 1 | 16 20 | (-) 1116 | 0.003658 |
| 7 7 1 3 | 2 1 1 1 | 2 22 | (+) 1142 | 0.003360 |
| 7 7 1 3 | 1 1 3 1 | 7 22 | (-) 1147 | 0.010404 |
| 8 7 2 3 | 1 1 1 1 | 10 22 | (-) 1150 | 0.009095 |
| 5 7 3 3 | 2 3 1 1 | 12 24 | (-) 1192 | 0.004553 |
| 7 1 1 5 | 3 3 2 2 | 6 32 | (-) 1346 | -0.008271 |
| 7 1 1 5 | 2 4 1 2 | 2 33 | (-) 1362 | -0.004588 |
| 7 1 1 5 | 3 4 1 2 | 3 33 | (-) 1363 | -0.005328 |
| 8 1 2 5 | 1 1 1 1 | 10 25 | (+) 1210 | 0.003265 |
| 8 1 2 5 | 1 1 1 1 | 10 25 | (-) 1210 | -0.005056 |
| 5 1 3 5 | 5 1 1 1 | 15 25 | (-) 1215 | 0.006576 |
| 5 1 3 5 | 1 3 1 2 | 11 32 | (-) 1351 | 0.015340 |
| 5 1 3 5 | 2 3 1 2 | 12 32 | (-) 1352 | 0.004439 |
| 5 1 3 5 | 4 3 1 2 | 14 32 | (-) 1354 | 0.014081 |
| 5 1 3 5 | 5 3 1 2 | 15 32 | (-) 1355 | 0.004123 |
| 5 1 3 5 | 6 5 1 2 | 16 34 | (-) 1396 | 0.005038 |
| 3 1 5 5 | 2 1 1 1 | 18 25 | (-) 1218 | 0.006079 |
| 3 1 5 5 | 1 1 2 1 | 19 25 | (-) 1219 | 0.003261 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | 0.009422 |
| 8 6 1 1 | 1 1 2 3 | 2 7 | (+) 1468 | 0.003541 |
| 4 6 5 1 | 1 2 1 3 | 10 8 | (+) 1487 | 0.011186 |
| 4 6 5 1 | 1 2 2 3 | 11 8 | (+) 1488 | 0.003858 |
| 8 5 1 2 | 1 4 2 1 | 2 13 | (+) 1534 | 0.006078 |
| 6 5 3 2 | 3 3 1 1 | 9 12 | (+) 1530 | -0.010245 |
| 4 5 5 2 | 1 3 1 1 | 10 12 | (+) 1531 | 0.003685 |
| 4 5 5 2 | 1 3 2 1 | 11 12 | (+) 1532 | 0.009077 |
| 4 5 5 2 | 1 5 2 1 | 11 14 | (+) 1554 | 0.003253 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9873
Printed all single excitations greater than 0.199341
Printed all double excitations greater than 0.003244
*******************************************************************************
--------------------------
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. 4
Start vector guessed from diagonal
... selected element no. 6
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 1.0679063006 29.0592086466
2 1.0715421071 29.1581439730
3 1.5216137773 41.4052171144
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.211322361456695
@@ 4 2 -108.207686555000180
@@ 4 3 -107.757614884743575
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 29.0592 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1851 %
Double Excitation Contribution : 4.8149 %
||T1||/||T2|| : 4.4462
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 | | 0.689512 |
| 3 2 | 1 1 | 4 | | 0.689564 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 6 3 2 | 3 12 | 1127 | 0.063604 |
| 8 5 1 1 | 1 3 1 3 | 1 15 | 1158 | 0.053778 |
| 7 5 2 1 | 1 3 1 3 | 4 15 | 1161 | 0.064135 |
| 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | 0.055059 |
| 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | 0.063600 |
| 7 6 2 2 | 3 3 1 1 | 6 21 | 1229 | 0.055055 |
| 7 7 2 3 | 1 3 1 1 | 4 24 | 1260 | 0.064129 |
| 6 7 3 3 | 1 3 1 1 | 7 24 | 1263 | 0.053772 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9895
Printed all single excitations greater than 0.195126
Printed all double excitations greater than 0.043886
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 29.1581 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6936 %
Double Excitation Contribution : 4.3064 %
||T1||/||T2|| : 4.7140
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 | | -0.691402 |
| 3 2 | 1 1 | 4 | | 0.691469 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 6 3 2 | 3 12 | 1127 | 0.055324 |
| 8 5 1 1 | 1 3 1 3 | 1 15 | 1158 | 0.054022 |
| 7 5 2 1 | 1 3 1 3 | 4 15 | 1161 | 0.057601 |
| 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | 0.055324 |
| 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | -0.055316 |
| 7 6 2 2 | 3 3 1 1 | 6 21 | 1229 | -0.055320 |
| 7 7 2 3 | 1 3 1 1 | 4 24 | 1260 | -0.057594 |
| 6 7 3 3 | 1 3 1 1 | 7 24 | 1263 | -0.054016 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9904
Printed all single excitations greater than 0.195646
Printed all double excitations greater than 0.041504
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 41.4052 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.8269 %
Double Excitation Contribution : 94.1731 %
||T1||/||T2|| : 0.2487
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 | | 0.076806 |
| 2 3 | 2 1 | 7 | | 0.152403 |
| 3 2 | 1 1 | 4 | | 0.076810 |
| 3 2 | 2 1 | 5 | | 0.152409 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 6 3 2 | 3 12 | 1127 | -0.520914 |
| 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | -0.446075 |
| 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | -0.521634 |
| 7 6 2 2 | 3 3 1 1 | 6 21 | 1229 | -0.445311 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9995
Printed all single excitations greater than 0.048278
Printed all double excitations greater than 0.194086
*******************************************************************************
--------------------------
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. 4
Start vector guessed from diagonal
... selected element no. 6
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 1.0478371225 28.5130985293
2 1.0715467552 29.1582704539
3 1.5239752731 41.4694766822
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.231391539605497
@@ 4 2 -108.207681906913322
@@ 4 3 -107.755253389006171
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 28.5131 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9014 %
Double Excitation Contribution (+/-): 0.1669 % / 0.9317 %
||T1||/||T2|| : 9.4882
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 | | 0.702956 |
| 3 2 | 1 1 | 4 | | 0.702957 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | -0.026605 |
| 8 5 1 1 | 1 3 1 3 | 1 15 | (-) 1158 | -0.023553 |
| 7 5 2 1 | 1 3 1 3 | 4 15 | (-) 1161 | -0.028748 |
| 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | -0.022479 |
| 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | -0.026605 |
| 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | -0.022480 |
| 7 7 2 3 | 1 3 1 1 | 4 24 | (-) 1260 | -0.028747 |
| 6 7 3 3 | 1 3 1 1 | 7 24 | (-) 1263 | -0.023552 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9967
Printed all single excitations greater than 0.198898
Printed all double excitations greater than 0.020963
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 29.1583 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6879 %
Double Excitation Contribution (+/-): 0.1769 % / 1.1352 %
||T1||/||T2|| : 8.6727
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 | | -0.702171 |
| 3 2 | 1 1 | 4 | | 0.702172 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | -0.032443 |
| 8 5 1 1 | 1 3 1 3 | 1 15 | (-) 1158 | -0.023962 |
| 7 5 2 1 | 1 3 1 3 | 4 15 | (-) 1161 | -0.032713 |
| 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | -0.023729 |
| 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | 0.032443 |
| 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | 0.023729 |
| 7 7 2 3 | 1 3 1 1 | 4 24 | (-) 1260 | 0.032712 |
| 6 7 3 3 | 1 3 1 1 | 7 24 | (-) 1263 | 0.023961 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9963
Printed all single excitations greater than 0.198684
Printed all double excitations greater than 0.022909
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 41.4695 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 18.0113 %
Double Excitation Contribution (+/-): 0.0310 % / 81.9576 %
||T1||/||T2|| : 0.4687
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 | | 0.134345 |
| 2 3 | 2 1 | 7 | | 0.268263 |
| 3 2 | 1 1 | 4 | | -0.134406 |
| 3 2 | 2 1 | 5 | | -0.268392 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | -0.521164 |
| 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | -0.371401 |
| 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | 0.521869 |
| 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | 0.370072 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9995
Printed all single excitations greater than 0.084879
Printed all double excitations greater than 0.181095
*******************************************************************************
--------------------------
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. 19
Start vector guessed from diagonal
... selected element no. 22
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 0.4015677317 10.9272138344
2 0.6108580004 16.6222917470
3 0.8107185942 22.0607751517
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -108.877660930355120
@@ 5 2 -108.668370661669755
@@ 5 3 -108.468510067928975
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.9272 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1139 %
Double Excitation Contribution : 1.8861 %
||T1||/||T2|| : 7.2125
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 | | -0.696223 |
| 7 3 | 1 1 | 22 | | 0.696223 |
+-----------------------------------------------------------------------------+
| 1 2 5 2 | 2 2 2 1 | 31 17 | 575 | 0.031188 |
| 1 3 5 3 | 3 1 1 1 | 27 18 | 605 | -0.033278 |
| 6 5 2 5 | 2 2 1 1 | 20 21 | 700 | 0.033278 |
| 7 5 3 5 | 3 1 1 1 | 24 20 | 670 | -0.031188 |
| 5 2 2 1 | 1 2 1 2 | 10 4 | 1124 | -0.031676 |
| 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | -0.034711 |
| 8 3 2 1 | 1 2 1 2 | 10 4 | 1484 | 0.031676 |
| 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | 0.034711 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9890
Printed all single excitations greater than 0.198105
Printed all double excitations greater than 0.027467
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.6223 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8550 %
Double Excitation Contribution : 2.1450 %
||T1||/||T2|| : 6.7542
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 2 3 | 14 | | 0.202313 |
| 6 2 | 1 1 | 19 | | 0.666228 |
| 7 3 | 1 1 | 22 | | 0.666228 |
+-----------------------------------------------------------------------------+
| 1 2 5 2 | 2 2 2 1 | 31 17 | 575 | -0.031276 |
| 1 3 5 3 | 3 1 1 1 | 27 18 | 605 | 0.032937 |
| 6 5 2 5 | 2 2 1 1 | 20 21 | 700 | 0.032937 |
| 7 5 3 5 | 3 1 1 1 | 24 20 | 670 | -0.031276 |
| 5 2 2 1 | 1 2 1 2 | 10 4 | 1124 | 0.035006 |
| 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | 0.032530 |
| 8 3 2 1 | 1 2 1 2 | 10 4 | 1484 | 0.035006 |
| 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | 0.032530 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9682
Printed all single excitations greater than 0.197843
Printed all double excitations greater than 0.029292
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.0608 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2605 %
Double Excitation Contribution : 4.7395 %
||T1||/||T2|| : 4.4832
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 | | 0.963161 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 4 2 2 3 | 10 12 | 384 | -0.060757 |
| 6 1 2 1 | 3 3 1 3 | 21 13 | 429 | -0.063269 |
| 5 3 1 3 | 6 1 1 1 | 6 18 | 584 | 0.095584 |
| 1 5 5 5 | 2 1 2 1 | 31 20 | 677 | 0.095584 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9765
Printed all single excitations greater than 0.195203
Printed all double excitations greater than 0.043541
*******************************************************************************
--------------------------
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. 19
Start vector guessed from diagonal
... selected element no. 22
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 0.2945598729 8.0153818741
2 0.3395875870 9.2406483026
3 0.7597340167 20.6734142248
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -108.984668789193037
@@ 5 2 -108.939641075092268
@@ 5 3 -108.519494645421901
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0154 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5940 %
Double Excitation Contribution (+/-): 0.1328 % / 0.2732 %
||T1||/||T2|| : 15.6621
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 | | 0.696316 |
| 7 3 | 1 1 | 22 | | 0.696316 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 5 3 2 3 | 11 13 | (-) 419 | -0.005967 |
| 5 1 1 1 | 6 3 2 3 | 12 13 | (-) 420 | 0.005565 |
| 5 1 1 1 | 1 3 3 3 | 13 13 | (-) 421 | -0.005967 |
| 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 422 | 0.005565 |
| 1 1 5 1 | 3 1 2 2 | 32 6 | (-) 202 | -0.003502 |
| 1 1 5 1 | 5 1 2 2 | 34 6 | (-) 204 | -0.003502 |
| 1 1 5 1 | 5 2 1 2 | 29 7 | (-) 233 | 0.002603 |
| 1 1 5 1 | 2 2 2 2 | 31 7 | (-) 235 | 0.002603 |
| 1 1 5 1 | 2 3 1 2 | 26 8 | (-) 264 | -0.003511 |
| 1 1 5 1 | 4 3 1 2 | 28 8 | (-) 266 | -0.003511 |
| 6 2 2 2 | 2 2 1 1 | 20 17 | (+) 564 | -0.003697 |
| 7 2 3 2 | 1 2 1 1 | 22 17 | (+) 566 | -0.002929 |
| 1 2 5 2 | 1 2 1 1 | 25 17 | (-) 569 | -0.003906 |
| 1 2 5 2 | 1 2 2 1 | 30 17 | (-) 574 | 0.011854 |
| 1 2 5 2 | 2 2 2 1 | 31 17 | (-) 575 | -0.004807 |
| 1 2 5 2 | 3 2 2 1 | 32 17 | (-) 576 | 0.010227 |
| 1 2 5 2 | 4 2 2 1 | 33 17 | (-) 577 | -0.004959 |
| 5 3 1 3 | 5 1 3 1 | 17 18 | (+) 595 | 0.002601 |
| 5 3 1 3 | 5 1 3 1 | 17 18 | (-) 595 | -0.002965 |
| 5 3 1 3 | 3 2 1 1 | 3 19 | (-) 615 | -0.005058 |
| 5 3 1 3 | 4 2 1 1 | 4 19 | (-) 616 | -0.002676 |
| 5 3 1 3 | 5 2 1 1 | 5 19 | (-) 617 | -0.003153 |
| 7 3 3 3 | 1 1 1 1 | 22 18 | (+) 600 | -0.002823 |
| 7 3 3 3 | 1 1 1 1 | 22 18 | (-) 600 | 0.002642 |
| 7 3 3 3 | 2 1 1 1 | 23 18 | (+) 601 | 0.004925 |
| 7 3 3 3 | 2 1 1 1 | 23 18 | (-) 601 | -0.006726 |
| 1 3 5 3 | 4 1 1 1 | 28 18 | (-) 606 | -0.003203 |
| 1 3 5 3 | 1 1 2 1 | 30 18 | (-) 608 | -0.003081 |
| 5 5 1 5 | 5 1 2 1 | 11 20 | (+) 657 | -0.003697 |
| 5 5 1 5 | 1 1 3 1 | 13 20 | (+) 659 | 0.002929 |
| 5 5 1 5 | 4 1 3 1 | 16 20 | (-) 662 | -0.003906 |
| 5 5 1 5 | 2 2 2 1 | 8 21 | (+) 688 | 0.002601 |
| 5 5 1 5 | 2 2 2 1 | 8 21 | (-) 688 | -0.002965 |
| 5 5 1 5 | 1 2 3 1 | 13 21 | (+) 693 | -0.002823 |
| 5 5 1 5 | 1 2 3 1 | 13 21 | (-) 693 | 0.002642 |
| 5 5 1 5 | 2 2 3 1 | 14 21 | (+) 694 | 0.004925 |
| 5 5 1 5 | 2 2 3 1 | 14 21 | (-) 694 | -0.006726 |
| 5 5 1 5 | 6 2 3 1 | 18 21 | (+) 698 | 0.010981 |
| 6 5 2 5 | 3 1 1 1 | 21 20 | (+) 667 | 0.005167 |
| 6 5 2 5 | 3 1 1 1 | 21 20 | (-) 667 | 0.010227 |
| 6 5 2 5 | 1 2 1 1 | 19 21 | (+) 699 | -0.003047 |
| 6 5 2 5 | 1 2 1 1 | 19 21 | (-) 699 | -0.003081 |
| 6 5 2 5 | 3 2 1 1 | 21 21 | (-) 701 | -0.003203 |
| 7 5 3 5 | 1 1 1 1 | 22 20 | (+) 668 | -0.010306 |
| 7 5 3 5 | 1 1 1 1 | 22 20 | (-) 668 | -0.004959 |
| 7 5 3 5 | 2 1 1 1 | 23 20 | (-) 669 | 0.011854 |
| 7 5 3 5 | 3 1 1 1 | 24 20 | (-) 670 | -0.004807 |
| 1 5 5 5 | 4 2 1 1 | 28 21 | (-) 708 | -0.005058 |
| 1 5 5 5 | 5 2 1 1 | 29 21 | (-) 709 | -0.002676 |
| 1 5 5 5 | 1 2 2 1 | 30 21 | (-) 710 | -0.003153 |
| 1 5 5 5 | 4 3 1 2 | 28 28 | (-) 946 | -0.004975 |
| 1 5 5 5 | 5 3 1 2 | 29 28 | (-) 947 | 0.003732 |
| 1 5 5 5 | 1 3 2 2 | 30 28 | (-) 948 | -0.004975 |
| 1 5 5 5 | 2 3 2 2 | 31 28 | (-) 949 | 0.003732 |
| 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 1115 | -0.002778 |
| 6 2 1 1 | 3 2 1 2 | 3 4 | (-) 1117 | -0.009096 |
| 6 2 1 1 | 1 2 2 2 | 4 4 | (-) 1118 | -0.003205 |
| 6 2 1 1 | 3 2 2 2 | 6 4 | (-) 1120 | -0.009096 |
| 5 2 2 1 | 1 2 1 2 | 10 4 | (-) 1124 | -0.004343 |
| 5 2 2 1 | 3 2 1 3 | 12 6 | (+) 1166 | -0.003392 |
| 5 2 2 1 | 5 2 1 3 | 14 6 | (-) 1168 | -0.002810 |
| 2 2 5 1 | 1 1 1 2 | 17 3 | (-) 1111 | 0.003395 |
| 2 2 5 1 | 2 1 1 2 | 18 3 | (-) 1112 | 0.003877 |
| 2 2 5 1 | 2 1 2 2 | 20 3 | (-) 1114 | -0.004849 |
| 2 2 5 1 | 1 2 1 3 | 17 6 | (-) 1171 | -0.005050 |
| 2 2 5 1 | 2 2 2 3 | 20 6 | (-) 1174 | -0.005050 |
| 6 1 1 2 | 3 3 2 1 | 6 9 | (+) 1220 | -0.002913 |
| 6 1 1 2 | 2 3 3 1 | 8 9 | (+) 1222 | 0.002873 |
| 6 1 1 2 | 2 4 2 1 | 5 10 | (+) 1239 | 0.004058 |
| 6 1 1 2 | 3 4 2 1 | 6 10 | (+) 1240 | -0.006511 |
| 5 1 2 2 | 5 5 1 1 | 14 11 | (-) 1268 | -0.002659 |
| 8 1 3 2 | 1 4 1 1 | 16 10 | (+) 1250 | -0.003543 |
| 8 1 3 2 | 1 4 1 1 | 16 10 | (-) 1250 | 0.004401 |
| 2 1 5 2 | 2 2 2 1 | 20 8 | (-) 1214 | 0.002643 |
| 2 1 5 2 | 2 3 1 1 | 18 9 | (+) 1232 | 0.003874 |
| 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | -0.007785 |
| 2 1 5 2 | 1 3 2 1 | 19 9 | (+) 1233 | -0.002740 |
| 2 1 5 2 | 1 4 1 1 | 17 10 | (+) 1251 | -0.002705 |
| 6 4 1 3 | 2 1 1 1 | 2 12 | (-) 1276 | -0.002934 |
| 5 4 2 3 | 3 1 1 1 | 12 12 | (-) 1286 | -0.008905 |
| 6 6 1 5 | 3 3 2 1 | 6 15 | (-) 1340 | 0.008905 |
| 5 6 2 5 | 3 2 1 2 | 12 17 | (+) 1386 | 0.003146 |
| 5 6 2 5 | 1 3 1 2 | 10 18 | (+) 1404 | -0.002581 |
| 8 6 3 5 | 1 2 1 1 | 16 14 | (-) 1330 | 0.002934 |
| 2 6 5 5 | 1 2 2 1 | 19 14 | (+) 1333 | -0.008038 |
| 2 6 5 5 | 2 3 1 2 | 18 18 | (-) 1412 | 0.003762 |
| 7 3 1 1 | 1 2 1 2 | 1 4 | (-) 1475 | -0.009096 |
| 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 1476 | -0.002778 |
| 7 3 1 1 | 1 2 2 2 | 4 4 | (-) 1478 | 0.009096 |
| 7 3 1 1 | 2 2 2 2 | 5 4 | (-) 1479 | -0.003205 |
| 8 3 2 1 | 1 2 1 2 | 10 4 | (-) 1484 | -0.004343 |
| 5 3 3 1 | 2 2 1 3 | 12 6 | (+) 1526 | -0.003392 |
| 5 3 3 1 | 4 2 1 3 | 14 6 | (-) 1528 | -0.002810 |
| 5 3 3 1 | 5 2 1 3 | 15 6 | (-) 1529 | -0.005050 |
| 3 3 5 1 | 1 1 1 2 | 17 3 | (-) 1471 | 0.003395 |
| 3 3 5 1 | 2 1 1 2 | 18 3 | (-) 1472 | 0.003877 |
| 3 3 5 1 | 2 1 2 2 | 20 3 | (-) 1474 | -0.004849 |
| 3 3 5 1 | 2 2 1 3 | 18 6 | (-) 1532 | 0.005050 |
| 7 1 1 3 | 2 2 3 1 | 8 9 | (-) 1582 | 0.002934 |
| 7 1 1 3 | 1 3 2 1 | 4 10 | (+) 1598 | -0.002913 |
| 7 1 1 3 | 3 3 2 1 | 6 10 | (+) 1600 | 0.002873 |
| 7 1 1 3 | 3 4 1 1 | 3 11 | (+) 1617 | 0.004058 |
| 7 1 1 3 | 1 4 2 1 | 4 11 | (+) 1618 | -0.006511 |
| 5 1 3 3 | 6 3 1 1 | 16 10 | (+) 1610 | 0.003874 |
| 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | -0.007785 |
| 5 1 3 3 | 4 4 1 1 | 14 11 | (+) 1628 | -0.003543 |
| 5 1 3 3 | 4 4 1 1 | 14 11 | (-) 1628 | 0.004401 |
| 5 1 3 3 | 5 4 1 1 | 15 11 | (+) 1629 | -0.002705 |
| 5 1 3 3 | 2 5 1 1 | 12 12 | (-) 1646 | -0.002659 |
| 3 1 5 3 | 2 1 2 1 | 20 8 | (-) 1574 | 0.002643 |
| 3 1 5 3 | 2 2 1 1 | 18 9 | (-) 1592 | 0.008905 |
| 3 1 5 3 | 1 3 1 1 | 17 10 | (+) 1611 | -0.002740 |
| 3 1 5 3 | 2 5 2 1 | 20 12 | (-) 1654 | 0.002934 |
| 7 7 1 5 | 1 1 1 1 | 1 13 | (+) 1655 | -0.008038 |
| 8 7 2 5 | 1 1 1 1 | 10 13 | (-) 1664 | 0.008905 |
| 5 7 3 5 | 3 2 1 2 | 13 17 | (+) 1747 | 0.003146 |
| 5 7 3 5 | 1 3 1 2 | 11 18 | (+) 1765 | -0.002581 |
| 3 7 5 5 | 2 3 1 2 | 18 18 | (-) 1772 | 0.003762 |
| 6 4 3 1 | 1 1 1 3 | 7 3 | (+) 1803 | -0.002929 |
| 8 2 1 3 | 1 1 1 1 | 1 6 | (+) 1830 | -0.002929 |
| 8 2 1 3 | 1 1 3 1 | 3 6 | (+) 1832 | -0.005167 |
| 8 2 1 3 | 1 2 1 1 | 1 7 | (+) 1841 | -0.010981 |
| 8 2 1 3 | 1 2 2 1 | 2 7 | (+) 1842 | 0.003047 |
| 7 2 2 3 | 1 1 1 1 | 4 6 | (+) 1833 | 0.010306 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9865
Printed all single excitations greater than 0.199594
Printed all double excitations greater than 0.002549
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.2406 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5722 %
Double Excitation Contribution (+/-): 0.1059 % / 0.3218 %
||T1||/||T2|| : 15.2571
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 | | 0.698549 |
| 7 3 | 1 1 | 22 | | -0.698549 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 5 3 2 3 | 11 13 | (-) 419 | -0.005788 |
| 5 1 1 1 | 6 3 2 3 | 12 13 | (-) 420 | 0.005805 |
| 5 1 1 1 | 1 3 3 3 | 13 13 | (-) 421 | 0.005788 |
| 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 422 | -0.005805 |
| 1 1 5 1 | 3 1 2 2 | 32 6 | (-) 202 | -0.003102 |
| 1 1 5 1 | 5 1 2 2 | 34 6 | (-) 204 | 0.003102 |
| 1 1 5 1 | 2 3 1 2 | 26 8 | (-) 264 | -0.003610 |
| 1 1 5 1 | 4 3 1 2 | 28 8 | (-) 266 | 0.003610 |
| 6 2 2 2 | 2 2 1 1 | 20 17 | (+) 564 | -0.003779 |
| 7 2 3 2 | 1 2 1 1 | 22 17 | (+) 566 | -0.003217 |
| 1 2 5 2 | 1 2 1 1 | 25 17 | (-) 569 | -0.003916 |
| 1 2 5 2 | 1 2 2 1 | 30 17 | (-) 574 | 0.012050 |
| 1 2 5 2 | 2 2 2 1 | 31 17 | (-) 575 | -0.004878 |
| 1 2 5 2 | 3 2 2 1 | 32 17 | (-) 576 | -0.005438 |
| 1 2 5 2 | 4 2 2 1 | 33 17 | (-) 577 | 0.012113 |
| 5 3 1 3 | 6 1 1 1 | 6 18 | (-) 584 | 0.002891 |
| 5 3 1 3 | 5 1 3 1 | 17 18 | (-) 595 | -0.003113 |
| 5 3 1 3 | 3 2 1 1 | 3 19 | (-) 615 | -0.004781 |
| 5 3 1 3 | 4 2 1 1 | 4 19 | (-) 616 | -0.002946 |
| 5 3 1 3 | 5 2 1 1 | 5 19 | (-) 617 | -0.003206 |
| 7 3 3 3 | 1 1 1 1 | 22 18 | (+) 600 | -0.002857 |
| 7 3 3 3 | 1 1 1 1 | 22 18 | (-) 600 | 0.002775 |
| 7 3 3 3 | 2 1 1 1 | 23 18 | (+) 601 | 0.005157 |
| 7 3 3 3 | 2 1 1 1 | 23 18 | (-) 601 | -0.006716 |
| 1 3 5 3 | 4 1 1 1 | 28 18 | (-) 606 | -0.003286 |
| 1 3 5 3 | 5 1 1 1 | 29 18 | (-) 607 | -0.012906 |
| 1 3 5 3 | 1 1 2 1 | 30 18 | (-) 608 | 0.003455 |
| 1 3 5 3 | 3 2 1 1 | 27 19 | (-) 639 | 0.002915 |
| 5 5 1 5 | 5 1 2 1 | 11 20 | (+) 657 | 0.003779 |
| 5 5 1 5 | 1 1 3 1 | 13 20 | (+) 659 | -0.003217 |
| 5 5 1 5 | 4 1 3 1 | 16 20 | (-) 662 | 0.003916 |
| 5 5 1 5 | 2 2 2 1 | 8 21 | (-) 688 | 0.003113 |
| 5 5 1 5 | 1 2 3 1 | 13 21 | (+) 693 | 0.002857 |
| 5 5 1 5 | 1 2 3 1 | 13 21 | (-) 693 | -0.002775 |
| 5 5 1 5 | 2 2 3 1 | 14 21 | (+) 694 | -0.005157 |
| 5 5 1 5 | 2 2 3 1 | 14 21 | (-) 694 | 0.006716 |
| 5 5 1 5 | 6 2 3 1 | 18 21 | (-) 698 | 0.012906 |
| 5 5 1 5 | 4 3 3 1 | 16 22 | (-) 730 | -0.002915 |
| 6 5 2 5 | 3 1 1 1 | 21 20 | (+) 667 | 0.009834 |
| 6 5 2 5 | 3 1 1 1 | 21 20 | (-) 667 | 0.005438 |
| 6 5 2 5 | 1 2 1 1 | 19 21 | (+) 699 | -0.003329 |
| 6 5 2 5 | 1 2 1 1 | 19 21 | (-) 699 | -0.003455 |
| 6 5 2 5 | 3 2 1 1 | 21 21 | (-) 701 | 0.003286 |
| 7 5 3 5 | 1 1 1 1 | 22 20 | (+) 668 | -0.006018 |
| 7 5 3 5 | 1 1 1 1 | 22 20 | (-) 668 | -0.012113 |
| 7 5 3 5 | 2 1 1 1 | 23 20 | (-) 669 | -0.012050 |
| 7 5 3 5 | 3 1 1 1 | 24 20 | (-) 670 | 0.004878 |
| 1 5 5 5 | 2 1 2 1 | 31 20 | (-) 677 | -0.002891 |
| 1 5 5 5 | 4 2 1 1 | 28 21 | (-) 708 | 0.004781 |
| 1 5 5 5 | 5 2 1 1 | 29 21 | (-) 709 | 0.002946 |
| 1 5 5 5 | 1 2 2 1 | 30 21 | (-) 710 | 0.003206 |
| 1 5 5 5 | 4 3 1 2 | 28 28 | (-) 946 | -0.004820 |
| 1 5 5 5 | 5 3 1 2 | 29 28 | (-) 947 | 0.003717 |
| 1 5 5 5 | 1 3 2 2 | 30 28 | (-) 948 | 0.004820 |
| 1 5 5 5 | 2 3 2 2 | 31 28 | (-) 949 | -0.003717 |
| 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 1115 | -0.002881 |
| 6 2 1 1 | 3 2 1 2 | 3 4 | (-) 1117 | -0.009138 |
| 6 2 1 1 | 1 2 2 2 | 4 4 | (-) 1118 | -0.003316 |
| 6 2 1 1 | 3 2 2 2 | 6 4 | (-) 1120 | -0.003706 |
| 5 2 2 1 | 1 2 1 2 | 10 4 | (-) 1124 | -0.004558 |
| 5 2 2 1 | 3 2 1 3 | 12 6 | (+) 1166 | -0.003533 |
| 5 2 2 1 | 5 2 1 3 | 14 6 | (-) 1168 | -0.002817 |
| 2 2 5 1 | 1 1 1 2 | 17 3 | (-) 1111 | 0.003439 |
| 2 2 5 1 | 2 1 1 2 | 18 3 | (-) 1112 | 0.003942 |
| 2 2 5 1 | 2 1 2 2 | 20 3 | (-) 1114 | -0.004914 |
| 2 2 5 1 | 1 2 1 3 | 17 6 | (-) 1171 | -0.004860 |
| 6 1 1 2 | 3 3 2 1 | 6 9 | (+) 1220 | -0.002881 |
| 6 1 1 2 | 2 3 3 1 | 8 9 | (+) 1222 | 0.003013 |
| 6 1 1 2 | 2 4 2 1 | 5 10 | (+) 1239 | 0.004072 |
| 6 1 1 2 | 3 4 2 1 | 6 10 | (+) 1240 | -0.006629 |
| 5 1 2 2 | 5 3 1 1 | 14 9 | (-) 1228 | -0.004879 |
| 5 1 2 2 | 3 4 1 1 | 12 10 | (-) 1246 | 0.003776 |
| 5 1 2 2 | 5 5 1 1 | 14 11 | (-) 1268 | -0.002827 |
| 8 1 3 2 | 1 4 1 1 | 16 10 | (+) 1250 | -0.003423 |
| 8 1 3 2 | 1 4 1 1 | 16 10 | (-) 1250 | 0.004815 |
| 2 1 5 2 | 2 2 2 1 | 20 8 | (-) 1214 | 0.002618 |
| 2 1 5 2 | 2 3 1 1 | 18 9 | (+) 1232 | 0.003873 |
| 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | -0.008734 |
| 2 1 5 2 | 1 3 2 1 | 19 9 | (+) 1233 | -0.003062 |
| 6 4 1 3 | 2 1 1 1 | 2 12 | (-) 1276 | -0.002771 |
| 6 4 1 3 | 2 1 3 1 | 8 12 | (-) 1282 | -0.003834 |
| 5 4 2 3 | 3 1 1 1 | 12 12 | (-) 1286 | -0.008617 |
| 5 6 2 5 | 3 2 1 2 | 12 17 | (+) 1386 | 0.003227 |
| 8 6 3 5 | 1 2 1 1 | 16 14 | (-) 1330 | -0.002986 |
| 2 6 5 5 | 1 2 2 1 | 19 14 | (-) 1333 | -0.003946 |
| 2 6 5 5 | 2 2 2 1 | 20 14 | (-) 1334 | -0.002796 |
| 2 6 5 5 | 2 3 1 2 | 18 18 | (-) 1412 | 0.003717 |
| 7 3 1 1 | 1 2 1 2 | 1 4 | (-) 1475 | 0.003706 |
| 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 1476 | 0.002881 |
| 7 3 1 1 | 1 2 2 2 | 4 4 | (-) 1478 | -0.009138 |
| 7 3 1 1 | 2 2 2 2 | 5 4 | (-) 1479 | 0.003316 |
| 8 3 2 1 | 1 2 1 2 | 10 4 | (-) 1484 | 0.004558 |
| 5 3 3 1 | 2 2 1 3 | 12 6 | (+) 1526 | 0.003533 |
| 5 3 3 1 | 4 2 1 3 | 14 6 | (-) 1528 | 0.002817 |
| 3 3 5 1 | 1 1 1 2 | 17 3 | (-) 1471 | -0.003439 |
| 3 3 5 1 | 2 1 1 2 | 18 3 | (-) 1472 | -0.003942 |
| 3 3 5 1 | 2 1 2 2 | 20 3 | (-) 1474 | 0.004914 |
| 3 3 5 1 | 2 2 1 3 | 18 6 | (-) 1532 | -0.004860 |
| 7 1 1 3 | 2 2 3 1 | 8 9 | (-) 1582 | 0.002986 |
| 7 1 1 3 | 1 3 2 1 | 4 10 | (+) 1598 | 0.002881 |
| 7 1 1 3 | 3 3 2 1 | 6 10 | (+) 1600 | -0.003013 |
| 7 1 1 3 | 1 3 3 1 | 7 10 | (-) 1601 | 0.004879 |
| 7 1 1 3 | 3 4 1 1 | 3 11 | (+) 1617 | -0.004072 |
| 7 1 1 3 | 1 4 2 1 | 4 11 | (+) 1618 | 0.006629 |
| 7 1 1 3 | 2 4 2 1 | 5 11 | (-) 1619 | -0.003776 |
| 5 1 3 3 | 2 2 1 1 | 12 9 | (-) 1586 | -0.003946 |
| 5 1 3 3 | 3 2 1 1 | 13 9 | (-) 1587 | 0.002796 |
| 5 1 3 3 | 6 3 1 1 | 16 10 | (+) 1610 | -0.003873 |
| 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | 0.008734 |
| 5 1 3 3 | 4 4 1 1 | 14 11 | (+) 1628 | 0.003423 |
| 5 1 3 3 | 4 4 1 1 | 14 11 | (-) 1628 | -0.004815 |
| 5 1 3 3 | 2 5 1 1 | 12 12 | (-) 1646 | 0.002827 |
| 3 1 5 3 | 2 1 2 1 | 20 8 | (-) 1574 | -0.002618 |
| 3 1 5 3 | 1 3 1 1 | 17 10 | (+) 1611 | 0.003062 |
| 3 1 5 3 | 2 5 2 1 | 20 12 | (-) 1654 | -0.002771 |
| 7 7 1 5 | 1 1 1 1 | 1 13 | (-) 1655 | -0.003834 |
| 8 7 2 5 | 1 1 1 1 | 10 13 | (-) 1664 | -0.008617 |
| 5 7 3 5 | 3 2 1 2 | 13 17 | (+) 1747 | -0.003227 |
| 3 7 5 5 | 2 3 1 2 | 18 18 | (-) 1772 | -0.003717 |
| 6 4 3 1 | 1 1 1 3 | 7 3 | (+) 1803 | 0.004570 |
| 6 4 3 1 | 1 1 1 3 | 7 3 | (-) 1803 | 0.004785 |
| 6 4 3 1 | 2 1 1 3 | 8 3 | (+) 1804 | 0.002707 |
| 8 3 1 2 | 1 1 3 1 | 3 4 | (+) 1810 | 0.004301 |
| 8 3 1 2 | 1 1 3 1 | 3 4 | (-) 1810 | 0.004712 |
| 8 2 1 3 | 1 1 1 1 | 1 6 | (+) 1830 | -0.004570 |
| 8 2 1 3 | 1 1 1 1 | 1 6 | (-) 1830 | -0.004785 |
| 8 2 1 3 | 1 1 2 1 | 2 6 | (+) 1831 | -0.002707 |
| 8 2 1 3 | 1 1 3 1 | 3 6 | (+) 1832 | 0.009834 |
| 8 2 1 3 | 1 2 2 1 | 2 7 | (+) 1842 | -0.003329 |
| 7 2 2 3 | 1 1 1 1 | 4 6 | (+) 1833 | -0.006018 |
| 6 2 3 3 | 2 1 1 1 | 8 6 | (+) 1837 | -0.004301 |
| 6 2 3 3 | 2 1 1 1 | 8 6 | (-) 1837 | -0.004712 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9897
Printed all single excitations greater than 0.199572
Printed all double excitations greater than 0.002616
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.6734 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6047 %
Double Excitation Contribution (+/-): 0.4537 % / 0.9416 %
||T1||/||T2|| : 8.4064
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 | | 0.978154 |
+-----------------------------------------------------------------------------+
| 5 3 1 3 | 6 1 1 1 | 6 18 | (-) 584 | 0.045660 |
| 1 5 5 5 | 2 1 2 1 | 31 20 | (-) 677 | 0.045660 |
| 2 1 5 2 | 2 3 1 1 | 18 9 | (+) 1232 | -0.033105 |
| 5 1 3 3 | 6 3 1 1 | 16 10 | (+) 1610 | -0.033105 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9814
Printed all single excitations greater than 0.198600
Printed all double excitations greater than 0.023625
*******************************************************************************
--------------------------
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. 4
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3488642091 9.4930780311
2 0.8779641305 23.8906192772
3 1.0733639219 29.2077180754
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -108.930364452976846
@@ 6 2 -108.401264531600773
@@ 6 3 -108.205864740205101
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.4931 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6204 %
Double Excitation Contribution : 4.3796 %
||T1||/||T2|| : 4.6726
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 | | 0.970036 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 6 2 2 1 | 12 8 | 250 | -0.060507 |
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.117713 |
| 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.094831 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9836
Printed all single excitations greater than 0.195571
Printed all double excitations greater than 0.041855
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.8906 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2324 %
Double Excitation Contribution : 2.7676 %
||T1||/||T2|| : 5.9273
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 | | 0.974781 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 2 4 1 1 | 26 10 | 332 | -0.046870 |
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.034017 |
| 5 4 1 3 | 6 1 2 1 | 12 12 | 386 | -0.041020 |
| 6 2 1 2 | 2 1 2 1 | 5 16 | 917 | -0.054050 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9789
Printed all single excitations greater than 0.197213
Printed all double excitations greater than 0.033272
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.2077 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.2012 %
Double Excitation Contribution : 10.7988 %
||T1||/||T2|| : 2.8741
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 | | 0.282207 |
| 6 1 | 1 2 | 4 | | 0.875513 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.221131 |
| 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.132491 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.090424 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9596
Printed all single excitations greater than 0.188893
Printed all double excitations greater than 0.065723
*******************************************************************************
--------------------------
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. 4
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2981024794 8.1117811006
2 0.8385058130 22.8169038412
3 1.0414601438 28.3395721129
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -108.981126182695007
@@ 6 2 -108.440722849036320
@@ 6 3 -108.237768518262897
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.1118 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9051 %
Double Excitation Contribution (+/-): 0.3312 % / 0.7638 %
||T1||/||T2|| : 9.5043
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 | | 0.986068 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 6 2 2 1 | 12 8 | (-) 250 | -0.021616 |
| 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | 0.034423 |
| 6 4 2 3 | 2 1 1 1 | 20 12 | (-) 394 | 0.046090 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | -0.034336 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9886
Printed all single excitations greater than 0.198902
Printed all double excitations greater than 0.020928
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.8169 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3127 %
Double Excitation Contribution (+/-): 0.1685 % / 0.5187 %
||T1||/||T2|| : 12.0210
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 | | 0.956740 |
+-----------------------------------------------------------------------------+
| 5 4 1 3 | 6 1 2 1 | 12 12 | (-) 386 | -0.017850 |
| 5 1 2 1 | 6 5 1 3 | 15 15 | (-) 907 | 0.018376 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9571
Printed all single excitations greater than 0.199312
Printed all double excitations greater than 0.016580
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.3396 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4420 %
Double Excitation Contribution (+/-): 0.2342 % / 1.3238 %
||T1||/||T2|| : 7.9488
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 | | 0.209614 |
| 6 1 | 1 2 | 4 | | 0.925207 |
+-----------------------------------------------------------------------------+
| 6 4 2 3 | 2 1 1 1 | 20 12 | (-) 394 | 0.057607 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | (-) 1536 | -0.043176 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9514
Printed all single excitations greater than 0.198436
Printed all double excitations greater than 0.024964
*******************************************************************************
--------------------------
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. 4
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3488642091 9.4930780311
2 0.8779641305 23.8906192772
3 1.0733639219 29.2077180754
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -108.930364452976846
@@ 7 2 -108.401264531600788
@@ 7 3 -108.205864740205101
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.4931 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6204 %
Double Excitation Contribution : 4.3796 %
||T1||/||T2|| : 4.6726
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 | | 0.970036 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 1 2 1 | 12 8 | 250 | -0.060507 |
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.117713 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.094831 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9836
Printed all single excitations greater than 0.195571
Printed all double excitations greater than 0.041855
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.8906 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2324 %
Double Excitation Contribution : 2.7676 %
||T1||/||T2|| : 5.9273
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 | | 0.974781 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 1 5 3 1 | 13 12 | 387 | -0.046870 |
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.034017 |
| 1 1 5 3 | 3 3 1 1 | 27 10 | 333 | -0.041020 |
| 5 2 3 2 | 6 2 1 1 | 16 17 | 1128 | -0.054050 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9789
Printed all single excitations greater than 0.197213
Printed all double excitations greater than 0.033272
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.2077 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.2012 %
Double Excitation Contribution : 10.7988 %
||T1||/||T2|| : 2.8741
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 | | 0.282207 |
| 7 1 | 1 2 | 4 | | 0.875513 |
+-----------------------------------------------------------------------------+
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.221131 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.132491 |
| 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.090424 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9596
Printed all single excitations greater than 0.188893
Printed all double excitations greater than 0.065723
*******************************************************************************
--------------------------
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. 4
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2981024794 8.1117811006
2 0.8385058130 22.8169038412
3 1.0414601438 28.3395721129
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -108.981126182695007
@@ 7 2 -108.440722849036334
@@ 7 3 -108.237768518262897
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.1118 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9051 %
Double Excitation Contribution (+/-): 0.3312 % / 0.7638 %
||T1||/||T2|| : 9.5043
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 | | 0.986068 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 1 2 1 | 12 8 | (-) 250 | -0.021616 |
| 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | 0.034423 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | 0.034336 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | (-) 340 | 0.046090 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9886
Printed all single excitations greater than 0.198902
Printed all double excitations greater than 0.020928
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.8169 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3127 %
Double Excitation Contribution (+/-): 0.1685 % / 0.5187 %
||T1||/||T2|| : 12.0210
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 | | 0.956740 |
+-----------------------------------------------------------------------------+
| 1 1 5 3 | 3 3 1 1 | 27 10 | (-) 333 | -0.017850 |
| 7 2 1 2 | 2 2 3 1 | 8 17 | (-) 1120 | 0.018376 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9571
Printed all single excitations greater than 0.199312
Printed all double excitations greater than 0.016580
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.3396 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4420 %
Double Excitation Contribution (+/-): 0.2342 % / 1.3238 %
||T1||/||T2|| : 7.9488
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 | | 0.209614 |
| 7 1 | 1 2 | 4 | | 0.925207 |
+-----------------------------------------------------------------------------+
| 1 1 5 3 | 5 3 2 1 | 34 10 | (-) 340 | 0.057607 |
| 7 1 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.043176 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9514
Printed all single excitations greater than 0.198436
Printed all double excitations greater than 0.024964
*******************************************************************************
--------------------------
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. 4
Start vector guessed from diagonal
... selected element no. 7
Start vector guessed from diagonal
... selected element no. 5
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3805202531 10.3544828062
2 0.4015676328 10.9272111434
3 1.2336547584 33.5694536130
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -108.898708409006730
@@ 8 2 -108.877661029247150
@@ 8 3 -108.045573903694830
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3545 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5118 %
Double Excitation Contribution : 1.4882 %
||T1||/||T2|| : 8.1360
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 | | -0.696585 |
| 7 2 | 1 1 | 4 | | 0.696593 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 1 1 1 3 | 1 3 | 69 | -0.005061 |
| 5 4 1 1 | 2 1 2 3 | 8 3 | 76 | -0.007190 |
| 5 4 1 1 | 4 1 2 3 | 10 3 | 78 | 0.007190 |
| 7 4 3 1 | 3 1 1 2 | 24 2 | 58 | -0.006156 |
| 1 4 5 1 | 2 1 1 2 | 26 2 | 60 | 0.006157 |
| 1 4 5 1 | 4 1 2 2 | 33 2 | 67 | 0.005061 |
| 6 3 2 2 | 1 1 1 1 | 19 4 | 121 | -0.011478 |
| 6 3 2 2 | 2 1 1 1 | 20 4 | 122 | 0.011712 |
| 6 3 2 2 | 3 1 1 1 | 21 4 | 123 | 0.011479 |
| 7 3 3 2 | 1 1 1 1 | 22 4 | 124 | -0.011712 |
| 1 3 5 2 | 4 2 1 1 | 28 5 | 164 | -0.009628 |
| 1 3 5 2 | 1 2 2 1 | 30 5 | 166 | 0.018152 |
| 1 3 5 2 | 2 2 2 1 | 31 5 | 167 | -0.016892 |
| 1 3 5 2 | 3 2 2 1 | 32 5 | 168 | -0.015837 |
| 1 3 5 2 | 4 2 2 1 | 33 5 | 169 | 0.020875 |
| 5 2 1 3 | 1 1 1 1 | 1 6 | 171 | -0.009496 |
| 5 2 1 3 | 5 1 1 1 | 5 6 | 175 | 0.013301 |
| 5 2 1 3 | 6 1 1 1 | 6 6 | 176 | -0.006759 |
| 5 2 1 3 | 1 1 2 1 | 7 6 | 177 | -0.012672 |
| 5 2 1 3 | 2 1 2 1 | 8 6 | 178 | 0.007455 |
| 5 2 1 3 | 1 2 1 1 | 1 7 | 205 | 0.006759 |
| 6 2 2 3 | 3 1 1 1 | 21 6 | 191 | 0.009630 |
| 7 2 3 3 | 2 1 1 1 | 23 6 | 193 | 0.015840 |
| 7 2 3 3 | 3 1 1 1 | 24 6 | 194 | -0.020875 |
| 1 2 5 3 | 1 1 1 1 | 25 6 | 195 | -0.018150 |
| 1 2 5 3 | 2 1 1 1 | 26 6 | 196 | 0.016892 |
| 1 2 5 3 | 4 1 1 1 | 28 6 | 198 | 0.009495 |
| 1 2 5 3 | 3 1 2 1 | 32 6 | 202 | 0.012671 |
| 1 2 5 3 | 4 1 2 1 | 33 6 | 203 | -0.007456 |
| 1 2 5 3 | 5 1 2 1 | 34 6 | 204 | -0.013302 |
| 5 8 1 5 | 2 1 1 2 | 2 9 | 274 | -0.009665 |
| 5 8 1 5 | 3 1 1 2 | 3 9 | 275 | 0.007483 |
| 5 8 1 5 | 4 1 1 2 | 4 9 | 276 | 0.009666 |
| 5 8 1 5 | 5 1 1 2 | 5 9 | 277 | -0.007483 |
| 6 3 1 1 | 1 2 1 2 | 1 4 | 367 | -0.019092 |
| 6 3 1 1 | 2 2 1 2 | 2 4 | 368 | -0.005574 |
| 6 3 1 1 | 1 2 2 2 | 4 4 | 370 | 0.019093 |
| 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | -0.009546 |
| 5 3 2 1 | 5 2 1 3 | 14 6 | 420 | -0.005813 |
| 5 3 2 1 | 6 2 1 3 | 15 6 | 421 | -0.010490 |
| 2 3 5 1 | 1 1 1 2 | 17 3 | 363 | 0.006994 |
| 2 3 5 1 | 2 1 1 2 | 18 3 | 364 | 0.008066 |
| 2 3 5 1 | 2 1 2 2 | 20 3 | 366 | -0.010158 |
| 2 3 5 1 | 2 2 1 3 | 18 6 | 424 | 0.010491 |
| 6 1 1 3 | 3 2 3 1 | 9 9 | 475 | 0.009744 |
| 6 1 1 3 | 1 3 3 1 | 7 10 | 493 | -0.007582 |
| 6 1 1 3 | 2 5 1 1 | 2 12 | 528 | -0.005961 |
| 6 1 1 3 | 1 5 3 1 | 7 12 | 533 | -0.005584 |
| 5 1 2 3 | 3 2 1 1 | 12 9 | 478 | -0.009744 |
| 5 1 2 3 | 1 3 1 1 | 10 10 | 496 | 0.007582 |
| 5 1 2 3 | 3 5 1 1 | 12 12 | 538 | -0.018308 |
| 2 1 5 3 | 2 1 2 1 | 20 8 | 466 | 0.005394 |
| 6 7 1 5 | 1 3 1 1 | 1 15 | 587 | 0.005584 |
| 6 7 1 5 | 3 3 2 1 | 6 15 | 592 | 0.018308 |
| 8 7 3 5 | 1 2 1 1 | 16 14 | 582 | 0.005960 |
| 2 7 5 5 | 2 3 1 2 | 18 18 | 664 | 0.007650 |
| 7 2 1 1 | 1 2 1 2 | 1 4 | 727 | 0.005574 |
| 7 2 1 1 | 3 2 1 2 | 3 4 | 729 | 0.019093 |
| 7 2 1 1 | 3 2 2 2 | 6 4 | 732 | 0.019093 |
| 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | 0.009548 |
| 5 2 3 1 | 4 2 1 3 | 14 6 | 780 | 0.005813 |
| 3 2 5 1 | 1 1 1 2 | 17 3 | 723 | -0.006995 |
| 3 2 5 1 | 2 1 1 2 | 18 3 | 724 | -0.008067 |
| 3 2 5 1 | 2 1 2 2 | 20 3 | 726 | 0.010159 |
| 3 2 5 1 | 1 2 1 3 | 17 6 | 783 | 0.010490 |
| 3 2 5 1 | 2 2 2 3 | 20 6 | 786 | 0.010490 |
| 7 1 1 2 | 2 3 3 1 | 8 9 | 834 | -0.005961 |
| 7 1 1 2 | 3 4 3 1 | 9 10 | 855 | -0.009744 |
| 7 1 1 2 | 1 5 3 1 | 7 11 | 873 | 0.007582 |
| 8 1 2 2 | 1 5 1 1 | 10 11 | 876 | 0.007582 |
| 5 1 3 2 | 2 3 1 1 | 12 9 | 838 | -0.005584 |
| 5 1 3 2 | 2 4 1 1 | 12 10 | 858 | -0.009745 |
| 3 1 5 2 | 2 2 2 1 | 20 8 | 826 | -0.005394 |
| 3 1 5 2 | 2 3 1 1 | 18 9 | 844 | -0.018309 |
| 3 4 5 3 | 2 1 2 1 | 20 12 | 906 | -0.005960 |
| 7 6 1 5 | 1 1 2 1 | 4 13 | 910 | -0.005584 |
| 8 6 2 5 | 1 1 1 1 | 10 13 | 916 | -0.018308 |
| 3 6 5 5 | 2 3 1 2 | 18 18 | 1024 | -0.007650 |
| 8 1 1 1 | 1 5 2 2 | 2 10 | 1127 | 0.009629 |
| 8 1 1 1 | 1 1 2 3 | 2 11 | 1138 | -0.006899 |
| 8 1 1 1 | 1 2 1 3 | 1 12 | 1148 | -0.009495 |
| 8 1 1 1 | 1 3 3 3 | 3 13 | 1161 | -0.005672 |
| 7 1 2 1 | 2 5 1 2 | 5 10 | 1130 | 0.008118 |
| 7 1 2 1 | 1 3 1 3 | 4 13 | 1162 | 0.013663 |
| 6 1 3 1 | 3 1 1 3 | 9 11 | 1145 | -0.005978 |
| 6 1 3 1 | 3 2 1 3 | 9 12 | 1156 | 0.006290 |
| 6 1 3 1 | 2 3 1 3 | 8 13 | 1166 | 0.016280 |
| 6 1 3 1 | 1 4 1 3 | 7 14 | 1176 | 0.009813 |
| 6 1 3 1 | 2 4 1 3 | 8 14 | 1177 | 0.005919 |
| 6 1 3 1 | 3 4 1 3 | 9 14 | 1178 | 0.006548 |
| 4 1 5 1 | 1 5 1 2 | 10 10 | 1135 | -0.006837 |
| 4 1 5 1 | 1 5 2 2 | 11 10 | 1136 | -0.010881 |
| 4 1 5 1 | 1 3 1 3 | 10 13 | 1168 | 0.016910 |
| 6 2 3 2 | 3 1 1 1 | 9 16 | 1200 | -0.005312 |
| 7 3 2 3 | 2 2 1 1 | 5 19 | 1229 | 0.006899 |
| 7 3 2 3 | 3 2 1 1 | 6 19 | 1230 | 0.006836 |
| 6 3 3 3 | 1 1 1 1 | 7 18 | 1220 | 0.009629 |
| 6 3 3 3 | 1 2 1 1 | 7 19 | 1231 | 0.010882 |
| 4 3 5 3 | 1 1 1 1 | 10 18 | 1223 | -0.008116 |
| 8 5 1 5 | 1 1 3 1 | 3 20 | 1238 | 0.005975 |
| 8 5 1 5 | 1 2 3 1 | 3 21 | 1249 | -0.006290 |
| 8 5 1 5 | 1 3 2 1 | 2 22 | 1259 | -0.016911 |
| 8 5 1 5 | 1 4 1 1 | 1 23 | 1269 | -0.009814 |
| 8 5 1 5 | 1 4 2 1 | 2 23 | 1270 | -0.005919 |
| 8 5 1 5 | 1 4 3 1 | 3 23 | 1271 | -0.006548 |
| 8 5 1 5 | 1 6 1 1 | 1 25 | 1291 | 0.005311 |
| 7 5 2 5 | 3 1 1 1 | 6 20 | 1241 | -0.009496 |
| 7 5 2 5 | 1 3 1 1 | 4 22 | 1261 | -0.016281 |
| 6 5 3 5 | 2 2 1 1 | 8 21 | 1254 | 0.005672 |
| 6 5 3 5 | 3 2 1 1 | 9 21 | 1255 | -0.013664 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9917
Printed all single excitations greater than 0.198506
Printed all double excitations greater than 0.004880
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.9272 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1139 %
Double Excitation Contribution : 1.8861 %
||T1||/||T2|| : 7.2125
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 | | 0.696224 |
| 7 2 | 1 1 | 4 | | 0.696222 |
+-----------------------------------------------------------------------------+
| 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | 0.031675 |
| 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | 0.034715 |
| 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | 0.031675 |
| 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | 0.034715 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9868
Printed all single excitations greater than 0.198105
Printed all double excitations greater than 0.027467
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 33.5695 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3855 %
Double Excitation Contribution : 5.6145 %
||T1||/||T2|| : 4.1001
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 | | 0.682973 |
| 7 2 | 2 1 | 5 | | 0.682932 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 1 2 2 1 | 30 5 | 166 | 0.068151 |
| 1 3 5 2 | 3 2 2 1 | 32 5 | 168 | 0.081239 |
| 7 2 3 3 | 2 1 1 1 | 23 6 | 193 | 0.081235 |
| 1 2 5 3 | 1 1 1 1 | 25 6 | 195 | 0.068155 |
| 8 1 1 1 | 1 1 1 3 | 1 11 | 1137 | 0.059030 |
| 4 1 5 1 | 1 5 1 2 | 10 10 | 1135 | 0.049807 |
| 7 3 2 3 | 1 2 1 1 | 4 19 | 1228 | 0.059031 |
| 7 3 2 3 | 3 2 1 1 | 6 19 | 1230 | 0.049807 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9835
Printed all single excitations greater than 0.194304
Printed all double excitations greater than 0.047390
*******************************************************************************
--------------------------
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. 4
Start vector guessed from diagonal
... selected element no. 7
Start vector guessed from diagonal
... selected element no. 5
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3395877840 9.2406536635
2 0.3770759071 10.2607573847
3 1.2198439487 33.1936423648
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -108.939640878084120
@@ 8 2 -108.902152754974509
@@ 8 3 -108.059384713366910
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.2407 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5723 %
Double Excitation Contribution (+/-): 0.1059 % / 0.3218 %
||T1||/||T2|| : 15.2575
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 | | 0.698556 |
| 7 2 | 1 1 | 4 | | 0.698542 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 2 1 2 3 | 8 3 | (-) 76 | -0.003609 |
| 5 4 1 1 | 4 1 2 3 | 10 3 | (-) 78 | -0.003610 |
| 7 4 3 1 | 3 1 1 2 | 24 2 | (-) 58 | -0.003101 |
| 1 4 5 1 | 2 1 1 2 | 26 2 | (-) 60 | -0.003102 |
| 6 3 2 2 | 1 1 1 1 | 19 4 | (-) 121 | -0.005787 |
| 6 3 2 2 | 2 1 1 1 | 20 4 | (-) 122 | 0.005805 |
| 6 3 2 2 | 3 1 1 1 | 21 4 | (-) 123 | -0.005788 |
| 7 3 3 2 | 1 1 1 1 | 22 4 | (-) 124 | 0.005805 |
| 1 3 5 2 | 4 2 1 1 | 28 5 | (+) 164 | -0.003219 |
| 1 3 5 2 | 1 2 2 1 | 30 5 | (-) 166 | 0.008054 |
| 1 3 5 2 | 2 2 2 1 | 31 5 | (-) 167 | -0.007740 |
| 1 3 5 2 | 3 2 2 1 | 32 5 | (-) 168 | 0.009436 |
| 1 3 5 2 | 4 2 2 1 | 33 5 | (-) 169 | -0.009250 |
| 5 2 1 3 | 5 1 1 1 | 5 6 | (-) 175 | 0.004731 |
| 5 2 1 3 | 6 1 1 1 | 6 6 | (-) 176 | -0.003139 |
| 5 2 1 3 | 1 1 2 1 | 7 6 | (-) 177 | 0.006491 |
| 5 2 1 3 | 2 1 2 1 | 8 6 | (-) 178 | -0.003602 |
| 5 2 1 3 | 1 2 1 1 | 1 7 | (-) 205 | -0.003139 |
| 6 2 2 3 | 3 1 1 1 | 21 6 | (+) 191 | -0.003218 |
| 7 2 3 3 | 2 1 1 1 | 23 6 | (+) 193 | 0.009834 |
| 7 2 3 3 | 2 1 1 1 | 23 6 | (-) 193 | 0.009434 |
| 7 2 3 3 | 3 1 1 1 | 24 6 | (+) 194 | -0.006018 |
| 7 2 3 3 | 3 1 1 1 | 24 6 | (-) 194 | -0.009250 |
| 1 2 5 3 | 1 1 1 1 | 25 6 | (-) 195 | 0.008055 |
| 1 2 5 3 | 2 1 1 1 | 26 6 | (-) 196 | -0.007740 |
| 1 2 5 3 | 3 1 2 1 | 32 6 | (-) 202 | 0.006490 |
| 1 2 5 3 | 4 1 2 1 | 33 6 | (+) 203 | -0.003329 |
| 1 2 5 3 | 4 1 2 1 | 33 6 | (-) 203 | -0.003602 |
| 1 2 5 3 | 5 1 2 1 | 34 6 | (-) 204 | 0.004731 |
| 5 8 1 5 | 2 1 1 2 | 2 9 | (-) 274 | -0.004819 |
| 5 8 1 5 | 3 1 1 2 | 3 9 | (-) 275 | 0.003717 |
| 5 8 1 5 | 4 1 1 2 | 4 9 | (-) 276 | -0.004819 |
| 5 8 1 5 | 5 1 1 2 | 5 9 | (-) 277 | 0.003717 |
| 6 3 1 1 | 1 2 1 2 | 1 4 | (-) 367 | -0.009139 |
| 6 3 1 1 | 2 2 1 2 | 2 4 | (-) 368 | -0.002880 |
| 6 3 1 1 | 1 2 2 2 | 4 4 | (-) 370 | 0.003706 |
| 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 371 | -0.003316 |
| 5 3 2 1 | 1 2 1 2 | 10 4 | (-) 376 | -0.004554 |
| 5 3 2 1 | 3 2 1 3 | 12 6 | (+) 418 | -0.003534 |
| 5 3 2 1 | 5 2 1 3 | 14 6 | (-) 420 | -0.002817 |
| 5 3 2 1 | 6 2 1 3 | 15 6 | (-) 421 | -0.004860 |
| 2 3 5 1 | 1 1 1 2 | 17 3 | (-) 363 | 0.003439 |
| 2 3 5 1 | 2 1 1 2 | 18 3 | (-) 364 | 0.003942 |
| 2 3 5 1 | 2 1 2 2 | 20 3 | (-) 366 | -0.004914 |
| 6 1 1 3 | 3 2 2 1 | 6 9 | (+) 472 | -0.002881 |
| 6 1 1 3 | 2 2 3 1 | 8 9 | (+) 474 | 0.003012 |
| 6 1 1 3 | 2 3 2 1 | 5 10 | (+) 491 | 0.004072 |
| 6 1 1 3 | 3 3 2 1 | 6 10 | (+) 492 | -0.006629 |
| 6 1 1 3 | 2 5 1 1 | 2 12 | (-) 528 | 0.002986 |
| 6 1 1 3 | 3 5 1 1 | 3 12 | (-) 529 | 0.003947 |
| 6 1 1 3 | 1 5 3 1 | 7 12 | (-) 533 | 0.002796 |
| 5 1 2 3 | 3 2 1 1 | 12 9 | (-) 478 | 0.004878 |
| 5 1 2 3 | 1 3 1 1 | 10 10 | (-) 496 | -0.003776 |
| 5 1 2 3 | 5 4 1 1 | 14 11 | (-) 520 | -0.002827 |
| 5 1 2 3 | 3 5 1 1 | 12 12 | (+) 538 | -0.004301 |
| 8 1 3 3 | 1 3 1 1 | 16 10 | (+) 502 | -0.003423 |
| 8 1 3 3 | 1 3 1 1 | 16 10 | (-) 502 | 0.004815 |
| 2 1 5 3 | 2 1 2 1 | 20 8 | (-) 466 | 0.002618 |
| 2 1 5 3 | 2 2 1 1 | 18 9 | (+) 484 | 0.003873 |
| 2 1 5 3 | 2 2 1 1 | 18 9 | (-) 484 | -0.008734 |
| 2 1 5 3 | 1 2 2 1 | 19 9 | (+) 485 | -0.003062 |
| 6 7 1 5 | 3 3 2 1 | 6 15 | (-) 592 | 0.008617 |
| 5 7 2 5 | 4 2 1 2 | 13 17 | (+) 639 | 0.003227 |
| 8 7 3 5 | 1 2 1 1 | 16 14 | (-) 582 | 0.002771 |
| 2 7 5 5 | 2 2 2 1 | 20 14 | (-) 586 | -0.003834 |
| 2 7 5 5 | 2 3 1 2 | 18 18 | (-) 664 | 0.003717 |
| 7 2 1 1 | 1 2 1 2 | 1 4 | (-) 727 | -0.002880 |
| 7 2 1 1 | 3 2 1 2 | 3 4 | (-) 729 | -0.003705 |
| 7 2 1 1 | 1 2 2 2 | 4 4 | (-) 730 | -0.003316 |
| 7 2 1 1 | 3 2 2 2 | 6 4 | (-) 732 | -0.009139 |
| 8 2 2 1 | 1 2 1 2 | 10 4 | (-) 736 | -0.004557 |
| 5 2 3 1 | 2 2 1 3 | 12 6 | (+) 778 | -0.003533 |
| 5 2 3 1 | 4 2 1 3 | 14 6 | (-) 780 | -0.002816 |
| 3 2 5 1 | 1 1 1 2 | 17 3 | (-) 723 | 0.003439 |
| 3 2 5 1 | 2 1 1 2 | 18 3 | (-) 724 | 0.003942 |
| 3 2 5 1 | 2 1 2 2 | 20 3 | (-) 726 | -0.004913 |
| 3 2 5 1 | 2 2 2 3 | 20 6 | (-) 786 | -0.004860 |
| 7 1 1 2 | 2 3 3 1 | 8 9 | (-) 834 | 0.002771 |
| 7 1 1 2 | 1 4 2 1 | 4 10 | (+) 850 | -0.002882 |
| 7 1 1 2 | 3 4 2 1 | 6 10 | (+) 852 | 0.003013 |
| 7 1 1 2 | 3 4 3 1 | 9 10 | (-) 855 | -0.004878 |
| 7 1 1 2 | 3 5 1 1 | 3 11 | (+) 869 | 0.004072 |
| 7 1 1 2 | 1 5 2 1 | 4 11 | (+) 870 | -0.006630 |
| 7 1 1 2 | 1 5 3 1 | 7 11 | (-) 873 | 0.003776 |
| 5 1 3 2 | 1 3 1 1 | 11 9 | (-) 837 | 0.003834 |
| 5 1 3 2 | 6 4 1 1 | 16 10 | (+) 862 | 0.003873 |
| 5 1 3 2 | 6 4 1 1 | 16 10 | (-) 862 | -0.008735 |
| 5 1 3 2 | 4 5 1 1 | 14 11 | (+) 880 | -0.003422 |
| 5 1 3 2 | 4 5 1 1 | 14 11 | (-) 880 | 0.004813 |
| 3 1 5 2 | 2 2 2 1 | 20 8 | (-) 826 | 0.002618 |
| 3 1 5 2 | 2 3 1 1 | 18 9 | (-) 844 | 0.008616 |
| 3 1 5 2 | 1 4 1 1 | 17 10 | (+) 863 | -0.003062 |
| 5 4 3 3 | 2 1 1 1 | 12 12 | (-) 898 | -0.002827 |
| 3 4 5 3 | 2 1 2 1 | 20 12 | (-) 906 | -0.002986 |
| 7 6 1 5 | 1 1 2 1 | 4 13 | (-) 910 | -0.002796 |
| 7 6 1 5 | 3 1 2 1 | 6 13 | (-) 912 | -0.003947 |
| 8 6 2 5 | 1 1 1 1 | 10 13 | (+) 916 | 0.004302 |
| 5 6 3 5 | 2 2 1 2 | 12 17 | (+) 998 | 0.003226 |
| 3 6 5 5 | 2 3 1 2 | 18 18 | (-) 1024 | 0.003717 |
| 8 1 1 1 | 1 5 2 2 | 2 10 | (+) 1127 | -0.004569 |
| 8 1 1 1 | 1 5 2 2 | 2 10 | (-) 1127 | -0.004784 |
| 8 1 1 1 | 1 1 2 3 | 2 11 | (-) 1138 | 0.003388 |
| 8 1 1 1 | 1 2 1 3 | 1 12 | (-) 1148 | 0.004711 |
| 8 1 1 1 | 1 3 3 3 | 3 13 | (+) 1161 | -0.002856 |
| 8 1 1 1 | 1 3 3 3 | 3 13 | (-) 1161 | 0.002775 |
| 7 1 2 1 | 2 5 1 2 | 5 10 | (-) 1130 | -0.003916 |
| 7 1 2 1 | 1 3 1 3 | 4 13 | (+) 1162 | 0.005156 |
| 7 1 2 1 | 1 3 1 3 | 4 13 | (-) 1162 | -0.006715 |
| 6 1 3 1 | 1 5 1 2 | 7 10 | (+) 1132 | -0.002706 |
| 6 1 3 1 | 3 1 1 3 | 9 11 | (-) 1145 | 0.002891 |
| 6 1 3 1 | 3 2 1 3 | 9 12 | (-) 1156 | -0.003113 |
| 6 1 3 1 | 2 3 1 3 | 8 13 | (-) 1166 | -0.006255 |
| 6 1 3 1 | 1 4 1 3 | 7 14 | (-) 1176 | -0.004780 |
| 6 1 3 1 | 2 4 1 3 | 8 14 | (-) 1177 | -0.002946 |
| 6 1 3 1 | 3 4 1 3 | 9 14 | (-) 1178 | -0.003205 |
| 4 1 5 1 | 1 4 2 2 | 11 9 | (+) 1125 | -0.003779 |
| 4 1 5 1 | 1 5 1 2 | 10 10 | (-) 1135 | 0.004557 |
| 4 1 5 1 | 1 5 2 2 | 11 10 | (-) 1136 | 0.003847 |
| 4 1 5 1 | 1 3 1 3 | 10 13 | (-) 1168 | -0.008332 |
| 6 2 3 2 | 3 1 1 1 | 9 16 | (-) 1200 | 0.002651 |
| 8 3 1 3 | 1 2 1 1 | 1 19 | (+) 1225 | 0.002706 |
| 7 3 2 3 | 2 1 1 1 | 5 18 | (+) 1218 | -0.003778 |
| 7 3 2 3 | 1 2 1 1 | 4 19 | (+) 1228 | -0.009833 |
| 7 3 2 3 | 2 2 1 1 | 5 19 | (+) 1229 | 0.006018 |
| 7 3 2 3 | 2 2 1 1 | 5 19 | (-) 1229 | 0.003388 |
| 7 3 2 3 | 3 2 1 1 | 6 19 | (-) 1230 | 0.004555 |
| 6 3 3 3 | 1 1 1 1 | 7 18 | (+) 1220 | 0.004570 |
| 6 3 3 3 | 1 1 1 1 | 7 18 | (-) 1220 | 0.004785 |
| 6 3 3 3 | 1 2 1 1 | 7 19 | (-) 1231 | 0.003847 |
| 4 3 5 3 | 1 1 1 1 | 10 18 | (-) 1223 | -0.003916 |
| 8 5 1 5 | 1 1 3 1 | 3 20 | (-) 1238 | 0.002890 |
| 8 5 1 5 | 1 2 3 1 | 3 21 | (-) 1249 | -0.003114 |
| 8 5 1 5 | 1 3 2 1 | 2 22 | (-) 1259 | -0.008333 |
| 8 5 1 5 | 1 3 3 1 | 3 22 | (+) 1260 | 0.003329 |
| 8 5 1 5 | 1 4 1 1 | 1 23 | (-) 1269 | -0.004780 |
| 8 5 1 5 | 1 4 2 1 | 2 23 | (-) 1270 | -0.002946 |
| 8 5 1 5 | 1 4 3 1 | 3 23 | (-) 1271 | -0.003206 |
| 8 5 1 5 | 1 6 1 1 | 1 25 | (-) 1291 | 0.002651 |
| 7 5 2 5 | 3 1 1 1 | 6 20 | (-) 1241 | -0.004712 |
| 7 5 2 5 | 1 3 1 1 | 4 22 | (-) 1261 | -0.006256 |
| 6 5 3 5 | 2 2 1 1 | 8 21 | (+) 1254 | -0.002856 |
| 6 5 3 5 | 2 2 1 1 | 8 21 | (-) 1254 | 0.002775 |
| 6 5 3 5 | 3 2 1 1 | 9 21 | (+) 1255 | 0.005157 |
| 6 5 3 5 | 3 2 1 1 | 9 21 | (-) 1255 | -0.006715 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9897
Printed all single excitations greater than 0.199572
Printed all double excitations greater than 0.002616
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.2608 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4152 %
Double Excitation Contribution (+/-): 0.1312 % / 0.4536 %
||T1||/||T2|| : 13.0389
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 | | -0.699678 |
| 7 2 | 1 1 | 4 | | 0.699715 |
+-----------------------------------------------------------------------------+
| 5 3 2 1 | 1 2 1 2 | 10 4 | (-) 376 | 0.015789 |
| 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | 0.016997 |
| 8 2 2 1 | 1 2 1 2 | 10 4 | (-) 736 | -0.015789 |
| 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | -0.016997 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9901
Printed all single excitations greater than 0.199414
Printed all double excitations greater than 0.015294
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 33.1936 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6410 %
Double Excitation Contribution (+/-): 0.2169 % / 1.1421 %
||T1||/||T2|| : 8.5197
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 | | 0.695680 |
| 7 2 | 2 1 | 5 | | 0.695694 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 1 2 2 1 | 30 5 | (-) 166 | 0.028785 |
| 1 3 5 2 | 3 2 2 1 | 32 5 | (-) 168 | 0.035319 |
| 7 2 3 3 | 2 1 1 1 | 23 6 | (-) 193 | 0.035319 |
| 1 2 5 3 | 1 1 1 1 | 25 6 | (-) 195 | 0.028785 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9860
Printed all single excitations greater than 0.198636
Printed all double excitations greater than 0.023315
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 : -109.2792286620850319
Iter. 1: Coupled cluster CCSD energy : -109.2631833737921312
Iter. 2: Coupled cluster CCSD energy : -109.2716928349043144
Iter. 3: Coupled cluster CCSD energy : -109.2738002006146729
Iter. 4: Coupled cluster CCSD energy : -109.2744389893908021
Iter. 5: Coupled cluster CCSD energy : -109.2745275626329402
Iter. 6: Coupled cluster CCSD energy : -109.2745354697611191
Iter. 7: Coupled cluster CCSD energy : -109.2745379214262584
Iter. 8: Coupled cluster CCSD energy : -109.2745378081882848
Iter. 9: Coupled cluster CCSD energy : -109.2745377848209358
Iter. 10: Coupled cluster CCSD energy : -109.2745377632001009
Iter. 11: Coupled cluster CCSD energy : -109.2745377659234833
CCSD energy converged to within 0.10D-07 is -109.274537765923
Final 2-norm of the CC vector function: 1.26876471D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -108.9523427046
Total RSTAR energy: -109.2792286621
Total CCSD energy: -109.2745377659
+--------------------------------------------+
! 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 0.7255141570 19.7422444755
2 0.8116792768 22.0869166559
3 0.9042065504 24.6047118469
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.549023608936167
@@ 1 2 -108.462858489135257
@@ 1 3 -108.370331215566836
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.7422 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.0679 %
Double Excitation Contribution : 98.9321 %
||T1||/||T2|| : 0.1039
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 | | -0.022590 |
| 2 2 | 1 1 | 16 | | 0.056690 |
| 2 2 | 2 1 | 17 | | -0.022085 |
| 3 3 | 1 1 | 18 | | 0.056690 |
| 3 3 | 2 1 | 19 | | -0.022085 |
| 5 5 | 1 2 | 26 | | -0.050414 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 19 19 | 1073 | 0.376912 |
| 7 7 3 3 | 1 1 1 1 | 22 22 | 1136 | 0.376912 |
| 6 7 3 2 | 1 1 1 1 | 7 4 | 1923 | 0.777200 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9480
Printed all single excitations greater than 0.020668
Printed all double excitations greater than 0.198929
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.0869 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.1898 %
Double Excitation Contribution : 95.8102 %
||T1||/||T2|| : 0.2091
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 | | 0.089879 |
| 5 5 | 1 2 | 26 | | -0.176988 |
+-----------------------------------------------------------------------------+
| 6 6 5 5 | 1 1 2 2 | 16 16 | 632 | -0.262815 |
| 7 7 5 5 | 1 1 2 2 | 16 16 | 803 | -0.262818 |
| 6 6 1 1 | 1 1 3 3 | 7 7 | 1506 | 0.613434 |
| 7 7 1 1 | 1 1 3 3 | 7 7 | 1716 | 0.613439 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9644
Printed all single excitations greater than 0.040938
Printed all double excitations greater than 0.195765
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.6047 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 8.1055 %
Double Excitation Contribution : 91.8945 %
||T1||/||T2|| : 0.2970
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 | | 0.104285 |
| 3 3 | 1 1 | 18 | | 0.104261 |
| 5 5 | 1 2 | 26 | | -0.231083 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 19 19 | 1073 | 0.266889 |
| 7 6 3 2 | 1 1 1 1 | 22 19 | 1133 | -0.249254 |
| 7 7 3 3 | 1 1 1 1 | 22 22 | 1136 | 0.266838 |
| 7 7 2 2 | 1 1 1 1 | 4 4 | 1908 | 0.528817 |
| 6 7 3 2 | 1 1 1 1 | 7 4 | 1923 | -0.274663 |
| 6 6 3 3 | 1 1 1 1 | 7 7 | 1926 | 0.528827 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9563
Printed all single excitations greater than 0.056940
Printed all double excitations greater than 0.191723
--------------------------
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 0.7264291815 19.7671435578
2 0.8757010964 23.8290389884
3 0.9167698898 24.9465777043
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.548108584470768
@@ 1 2 -108.398836669481554
@@ 1 3 -108.357767876092510
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.7671 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3995 %
Double Excitation Contribution (+/-): 0.0575 % / 99.5430 %
||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 | | 0.043149 |
| 3 3 | 1 1 | 18 | | -0.043147 |
+-----------------------------------------------------------------------------+
| 6 7 3 2 | 1 1 1 1 | 7 4 | (-) 1923 | 0.972983 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9749
Printed all single excitations greater than 0.012641
Printed all double excitations greater than 0.199600
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.8290 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9055 %
Double Excitation Contribution (+/-): 0.2887 % / 1.8058 %
||T1||/||T2|| : 6.8370
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 | | -0.258517 |
| 1 1 | 2 3 | 12 | | 0.332757 |
| 5 5 | 1 2 | 26 | | 0.870174 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | 0.050863 |
| 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | 0.050863 |
| 7 6 3 2 | 1 1 1 1 | 22 19 | (+) 1133 | 0.034197 |
| 5 6 2 1 | 1 1 1 3 | 10 7 | (-) 1530 | -0.052034 |
| 5 7 3 1 | 1 1 1 3 | 11 7 | (-) 1750 | -0.052034 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9729
Printed all single excitations greater than 0.197894
Printed all double excitations greater than 0.028945
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.9466 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 45.8797 %
Double Excitation Contribution (+/-): 52.0563 % / 2.0640 %
||T1||/||T2|| : 0.9207
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 | | -0.172096 |
| 2 2 | 1 1 | 16 | | -0.427387 |
| 3 3 | 1 1 | 18 | | -0.427368 |
| 5 5 | 1 2 | 26 | | 0.219028 |
+-----------------------------------------------------------------------------+
| 7 6 3 2 | 1 1 1 1 | 22 19 | (+) 1133 | -0.703944 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9687
Printed all single excitations greater than 0.135469
Printed all double excitations greater than 0.147133
*******************************************************************************
--------------------------
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 0.5101682905 13.8823853656
2 0.8063813548 21.9427528655
3 0.8685101000 23.6333620216
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.764369475382807
@@ 2 2 -108.468156411111977
@@ 2 3 -108.406027665914806
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.8824 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.6809 %
Double Excitation Contribution : 16.3191 %
||T1||/||T2|| : 2.2645
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 | | 0.906787 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.292150 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.153152 |
| 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | 0.136686 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9746
Printed all single excitations greater than 0.182955
Printed all double excitations greater than 0.080794
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.9428 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 9.6588 %
Double Excitation Contribution : 90.3412 %
||T1||/||T2|| : 0.3270
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 | | -0.091708 |
| 6 5 | 1 2 | 16 | | 0.292527 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | -0.579408 |
| 8 7 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.198303 |
| 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | -0.679359 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9646
Printed all single excitations greater than 0.062157
Printed all double excitations greater than 0.190096
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.6334 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.1084 %
Double Excitation Contribution : 97.8916 %
||T1||/||T2|| : 0.1468
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 | | -0.055490 |
| 2 1 | 1 3 | 5 | | -0.090276 |
| 6 5 | 1 2 | 16 | | 0.092598 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | -0.443566 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.208013 |
| 8 7 1 1 | 1 1 1 3 | 1 7 | 1467 | -0.817094 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9631
Printed all single excitations greater than 0.029041
Printed all double excitations greater than 0.197880
*******************************************************************************
--------------------------
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 0.4207137146 11.4482025314
2 0.7235200748 19.6879827402
3 0.7947350615 21.6258411047
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.853824051287489
@@ 2 2 -108.551017691080276
@@ 2 3 -108.479802704384340
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.4482 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8993 %
Double Excitation Contribution (+/-): 0.2314 % / 1.8694 %
||T1||/||T2|| : 6.8266
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 | | 0.979954 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.045151 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | 0.034983 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.083934 |
| 2 5 5 1 | 2 5 1 2 | 18 11 | (-) 938 | 0.030258 |
| 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | -0.043723 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9866
Printed all single excitations greater than 0.197888
Printed all double excitations greater than 0.028988
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.6880 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.4683 %
Double Excitation Contribution (+/-): 16.9022 % / 80.6295 %
||T1||/||T2|| : 0.1591
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 | | 0.033752 |
| 2 1 | 1 3 | 5 | | 0.131192 |
| 2 1 | 2 3 | 6 | | -0.041552 |
| 4 3 | 1 1 | 12 | | 0.033752 |
| 6 5 | 1 2 | 16 | | 0.048974 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.582830 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | -0.399397 |
| 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | 0.642593 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9673
Printed all single excitations greater than 0.031422
Printed all double excitations greater than 0.197516
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.6258 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.6986 %
Double Excitation Contribution (+/-): 38.3348 % / 57.9666 %
||T1||/||T2|| : 0.1960
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 | | 0.186454 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | 0.602200 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | 0.567595 |
| 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | 0.468581 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9691
Printed all single excitations greater than 0.038463
Printed all double excitations greater than 0.196267
*******************************************************************************
--------------------------
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 0.5101682905 13.8823853656
2 0.8063813548 21.9427528655
3 0.8685101000 23.6333620216
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.764369475382807
@@ 3 2 -108.468156411111977
@@ 3 3 -108.406027665914806
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.8824 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.6809 %
Double Excitation Contribution : 16.3191 %
||T1||/||T2|| : 2.2645
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 | | 0.906787 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.153152 |
| 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.292150 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.136686 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9746
Printed all single excitations greater than 0.182955
Printed all double excitations greater than 0.080794
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.9428 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 9.6588 %
Double Excitation Contribution : 90.3412 %
||T1||/||T2|| : 0.3270
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 | | -0.091708 |
| 7 5 | 1 2 | 16 | | 0.292527 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | -0.579408 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | -0.679359 |
| 7 5 2 2 | 3 3 1 1 | 6 12 | 1527 | 0.198303 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9646
Printed all single excitations greater than 0.062157
Printed all double excitations greater than 0.190096
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.6334 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.1084 %
Double Excitation Contribution : 97.8916 %
||T1||/||T2|| : 0.1468
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 | | -0.055490 |
| 3 1 | 1 3 | 5 | | -0.090276 |
| 7 5 | 1 2 | 16 | | 0.092598 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.208013 |
| 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | -0.443566 |
| 7 5 2 2 | 3 3 1 1 | 6 12 | 1527 | -0.817094 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9631
Printed all single excitations greater than 0.029041
Printed all double excitations greater than 0.197880
*******************************************************************************
--------------------------
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 0.4207137146 11.4482025314
2 0.7235200748 19.6879827402
3 0.7947350615 21.6258411047
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.853824051287489
@@ 3 2 -108.551017691080276
@@ 3 3 -108.479802704384340
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.4482 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8993 %
Double Excitation Contribution (+/-): 0.2314 % / 1.8694 %
||T1||/||T2|| : 6.8266
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 | | 0.979954 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.083934 |
| 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.045151 |
| 3 5 5 1 | 2 5 1 2 | 18 11 | (-) 938 | 0.030258 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | -0.034983 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | -0.043723 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9866
Printed all single excitations greater than 0.197888
Printed all double excitations greater than 0.028988
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.6880 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.4683 %
Double Excitation Contribution (+/-): 16.9022 % / 80.6295 %
||T1||/||T2|| : 0.1591
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 | | -0.033752 |
| 3 1 | 1 3 | 5 | | 0.131192 |
| 3 1 | 2 3 | 6 | | -0.041552 |
| 4 2 | 1 1 | 7 | | 0.033752 |
| 7 5 | 1 2 | 16 | | 0.048974 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.582830 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | 0.399397 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | 0.642593 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9673
Printed all single excitations greater than 0.031422
Printed all double excitations greater than 0.197516
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.6258 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.6986 %
Double Excitation Contribution (+/-): 38.3348 % / 57.9666 %
||T1||/||T2|| : 0.1960
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 | | 0.186454 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | 0.567595 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | -0.602200 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | 0.468581 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9691
Printed all single excitations greater than 0.038463
Printed all double excitations greater than 0.196267
*******************************************************************************
--------------------------
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
3 8.87370475D-01 1.53498875D-03 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.79286611
2 0.79856653
3 0.88737047
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
3 0.00153499
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7919586505 21.5502911173
2 0.7969003536 21.6847616977
3 0.8793981019 23.9296396247
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.482579115417238
@@ 4 2 -108.477637412367486
@@ 4 3 -108.395139664008255
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.5503 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2636 %
Double Excitation Contribution : 99.7364 %
||T1||/||T2|| : 0.0514
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 | | 0.045229 |
| 8 5 | 1 2 | 9 | | -0.022541 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 2 2 | 16 16 | 286 | 0.380836 |
| 7 6 1 1 | 1 1 3 3 | 7 7 | 730 | -0.903876 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9821
Printed all single excitations greater than 0.010268
Printed all double excitations greater than 0.199736
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.6848 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 | -0.489838 |
| 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | 0.489840 |
| 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | 0.489840 |
| 7 6 2 2 | 3 3 1 1 | 6 21 | 1229 | -0.489838 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9797
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 : 23.9296 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.2387 %
Double Excitation Contribution : 98.7613 %
||T1||/||T2|| : 0.1120
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 | | 0.075978 |
| 3 2 | 1 1 | 4 | | 0.075978 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 6 3 2 | 3 12 | 1127 | 0.590669 |
| 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | -0.353347 |
| 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | 0.590669 |
| 7 6 2 2 | 3 3 1 1 | 6 21 | 1229 | -0.353347 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9793
Printed all single excitations greater than 0.022259
Printed all double excitations greater than 0.198757
*******************************************************************************
--------------------------
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 0.7264287488 19.7671317837
2 0.7630556899 20.7638015508
3 0.7848417509 21.3566304265
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.548109017163299
@@ 4 2 -108.511482076049120
@@ 4 3 -108.489696015070564
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.7671 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3993 %
Double Excitation Contribution (+/-): 0.0575 % / 99.5432 %
||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 | | 0.043134 |
| 3 2 | 1 1 | 4 | | 0.043134 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | -0.499713 |
| 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | 0.473270 |
| 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | -0.499713 |
| 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | 0.473270 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9753
Printed all single excitations greater than 0.012638
Printed all double excitations greater than 0.199600
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.7638 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0015 %
Double Excitation Contribution (+/-): 0.5847 % / 99.4138 %
||T1||/||T2|| : 0.0039
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 | | -0.002612 |
| 2 3 | 2 1 | 7 | | -0.000906 |
| 3 2 | 1 1 | 4 | | 0.002612 |
| 3 2 | 2 1 | 5 | | 0.000906 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 2 2 | 16 16 | (-) 286 | 0.370142 |
| 7 6 1 1 | 1 1 3 3 | 7 7 | (-) 730 | -0.902334 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9753
Printed all single excitations greater than 0.000782
Printed all double excitations greater than 0.199998
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.3566 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.5389 %
Double Excitation Contribution (+/-): 0.1574 % / 98.3037 %
||T1||/||T2|| : 0.1250
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 | | 0.084046 |
| 2 3 | 2 1 | 7 | | -0.025117 |
| 3 2 | 1 1 | 4 | | -0.084047 |
| 3 2 | 2 1 | 5 | | 0.025117 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | 0.512316 |
| 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | -0.452540 |
| 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | -0.512316 |
| 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | 0.452540 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9746
Printed all single excitations greater than 0.024811
Printed all double excitations greater than 0.198455
*******************************************************************************
--------------------------
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 0.3882490520 10.5647941232
2 0.6134043885 16.6915824925
3 0.8144466326 22.1622202383
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -108.886288713922411
@@ 5 2 -108.661133377388211
@@ 5 3 -108.460091133319452
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.5648 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7267 %
Double Excitation Contribution : 3.2733 %
||T1||/||T2|| : 5.4360
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 | | -0.690864 |
| 7 3 | 1 1 | 22 | | 0.690864 |
+-----------------------------------------------------------------------------+
| 1 2 5 2 | 2 2 2 1 | 31 17 | 575 | 0.039615 |
| 1 3 5 3 | 3 1 1 1 | 27 18 | 605 | -0.039028 |
| 6 5 2 5 | 2 2 1 1 | 20 21 | 700 | 0.039028 |
| 7 5 3 5 | 3 1 1 1 | 24 20 | 670 | -0.039615 |
| 5 2 2 1 | 1 2 1 2 | 10 4 | 1124 | -0.045496 |
| 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | -0.061817 |
| 8 3 2 1 | 1 2 1 2 | 10 4 | 1484 | 0.045496 |
| 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | 0.061817 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9862
Printed all single excitations greater than 0.196699
Printed all double excitations greater than 0.036185
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.6916 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0934 %
Double Excitation Contribution : 2.9066 %
||T1||/||T2|| : 5.7796
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 2 3 | 14 | | 0.214133 |
| 6 2 | 1 1 | 19 | | 0.659597 |
| 7 3 | 1 1 | 22 | | 0.659597 |
+-----------------------------------------------------------------------------+
| 5 2 2 1 | 1 2 1 2 | 10 4 | 1124 | 0.049711 |
| 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | 0.047029 |
| 8 3 2 1 | 1 2 1 2 | 10 4 | 1484 | 0.049711 |
| 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | 0.047029 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9620
Printed all single excitations greater than 0.197072
Printed all double excitations greater than 0.034098
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.1622 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.7754 %
Double Excitation Contribution : 6.2246 %
||T1||/||T2|| : 3.8814
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 | | 0.952823 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 4 2 2 3 | 10 12 | 384 | -0.078316 |
| 6 1 2 1 | 3 3 1 3 | 21 13 | 429 | -0.061754 |
| 5 3 1 3 | 6 1 1 1 | 6 18 | 584 | 0.089844 |
| 1 5 5 5 | 2 1 2 1 | 31 20 | 677 | 0.089844 |
| 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | 0.061468 |
| 2 1 5 2 | 2 3 1 1 | 18 9 | 1232 | 0.051778 |
| 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | 0.061468 |
| 5 1 3 3 | 6 3 1 1 | 16 10 | 1610 | 0.051778 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9731
Printed all single excitations greater than 0.193675
Printed all double excitations greater than 0.049898
*******************************************************************************
--------------------------
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 0.2763149266 7.5189116309
2 0.3276163021 8.9148930709
3 0.7535973733 20.5064276644
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -108.998222839315389
@@ 5 2 -108.946921463787476
@@ 5 3 -108.520940392625661
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5189 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5120 %
Double Excitation Contribution (+/-): 0.1316 % / 0.3563 %
||T1||/||T2|| : 14.2804
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 | | 0.695778 |
| 7 3 | 1 1 | 22 | | 0.695778 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 5 3 2 3 | 11 13 | (-) 419 | -0.006157 |
| 5 1 1 1 | 6 3 2 3 | 12 13 | (-) 420 | 0.005661 |
| 5 1 1 1 | 1 3 3 3 | 13 13 | (-) 421 | -0.006157 |
| 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 422 | 0.005661 |
| 1 1 5 1 | 3 1 2 2 | 32 6 | (-) 202 | -0.004041 |
| 1 1 5 1 | 5 1 2 2 | 34 6 | (-) 204 | -0.004041 |
| 1 1 5 1 | 5 2 1 2 | 29 7 | (-) 233 | 0.002848 |
| 1 1 5 1 | 2 2 2 2 | 31 7 | (-) 235 | 0.002848 |
| 1 1 5 1 | 2 3 1 2 | 26 8 | (-) 264 | -0.003781 |
| 1 1 5 1 | 4 3 1 2 | 28 8 | (-) 266 | -0.003781 |
| 6 2 2 2 | 2 2 1 1 | 20 17 | (+) 564 | -0.003527 |
| 7 2 3 2 | 1 2 1 1 | 22 17 | (+) 566 | -0.002881 |
| 1 2 5 2 | 1 2 1 1 | 25 17 | (-) 569 | -0.003850 |
| 1 2 5 2 | 4 2 1 1 | 28 17 | (+) 572 | 0.002852 |
| 1 2 5 2 | 1 2 2 1 | 30 17 | (-) 574 | 0.009083 |
| 1 2 5 2 | 3 2 2 1 | 32 17 | (-) 576 | 0.007076 |
| 5 3 1 3 | 1 1 2 1 | 7 18 | (-) 585 | -0.003273 |
| 5 3 1 3 | 5 1 3 1 | 17 18 | (-) 595 | -0.002900 |
| 5 3 1 3 | 3 2 1 1 | 3 19 | (-) 615 | -0.005881 |
| 5 3 1 3 | 4 2 1 1 | 4 19 | (-) 616 | -0.003523 |
| 5 3 1 3 | 5 2 1 1 | 5 19 | (-) 617 | -0.003561 |
| 7 3 3 3 | 2 1 1 1 | 23 18 | (+) 601 | 0.005637 |
| 7 3 3 3 | 2 1 1 1 | 23 18 | (-) 601 | -0.008033 |
| 5 5 1 5 | 5 1 2 1 | 11 20 | (+) 657 | -0.003527 |
| 5 5 1 5 | 1 1 3 1 | 13 20 | (+) 659 | 0.002881 |
| 5 5 1 5 | 4 1 3 1 | 16 20 | (-) 662 | -0.003850 |
| 5 5 1 5 | 2 2 2 1 | 8 21 | (-) 688 | -0.002900 |
| 5 5 1 5 | 2 2 3 1 | 14 21 | (+) 694 | 0.005637 |
| 5 5 1 5 | 2 2 3 1 | 14 21 | (-) 694 | -0.008033 |
| 5 5 1 5 | 6 2 3 1 | 18 21 | (+) 698 | 0.010874 |
| 6 5 2 5 | 1 1 1 1 | 19 20 | (+) 665 | 0.002852 |
| 6 5 2 5 | 3 1 1 1 | 21 20 | (+) 667 | 0.005364 |
| 6 5 2 5 | 3 1 1 1 | 21 20 | (-) 667 | 0.007076 |
| 7 5 3 5 | 1 1 1 1 | 22 20 | (+) 668 | -0.010350 |
| 7 5 3 5 | 2 1 1 1 | 23 20 | (-) 669 | 0.009083 |
| 1 5 5 5 | 3 1 2 1 | 32 20 | (-) 678 | -0.003273 |
| 1 5 5 5 | 4 2 1 1 | 28 21 | (-) 708 | -0.005881 |
| 1 5 5 5 | 5 2 1 1 | 29 21 | (-) 709 | -0.003523 |
| 1 5 5 5 | 1 2 2 1 | 30 21 | (-) 710 | -0.003561 |
| 1 5 5 5 | 4 3 1 2 | 28 28 | (-) 946 | -0.005542 |
| 1 5 5 5 | 5 3 1 2 | 29 28 | (-) 947 | 0.004010 |
| 1 5 5 5 | 1 3 2 2 | 30 28 | (-) 948 | -0.005542 |
| 1 5 5 5 | 2 3 2 2 | 31 28 | (-) 949 | 0.004010 |
| 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 1115 | -0.003092 |
| 6 2 1 1 | 2 2 1 2 | 2 4 | (-) 1116 | 0.002932 |
| 6 2 1 1 | 3 2 1 2 | 3 4 | (-) 1117 | -0.010889 |
| 6 2 1 1 | 1 2 2 2 | 4 4 | (-) 1118 | -0.003825 |
| 6 2 1 1 | 3 2 2 2 | 6 4 | (-) 1120 | -0.010889 |
| 5 2 2 1 | 1 2 1 2 | 10 4 | (-) 1124 | -0.005330 |
| 5 2 2 1 | 2 2 1 2 | 11 4 | (-) 1125 | -0.002893 |
| 5 2 2 1 | 3 2 1 3 | 12 6 | (+) 1166 | -0.003384 |
| 5 2 2 1 | 5 2 1 3 | 14 6 | (-) 1168 | -0.003952 |
| 5 2 2 1 | 6 2 1 3 | 15 6 | (-) 1169 | -0.002934 |
| 8 2 3 1 | 1 2 1 3 | 16 6 | (-) 1170 | 0.004287 |
| 2 2 5 1 | 1 1 1 2 | 17 3 | (-) 1111 | 0.003766 |
| 2 2 5 1 | 2 1 1 2 | 18 3 | (-) 1112 | 0.004509 |
| 2 2 5 1 | 2 1 2 2 | 20 3 | (-) 1114 | -0.005725 |
| 2 2 5 1 | 1 2 1 3 | 17 6 | (-) 1171 | -0.006846 |
| 2 2 5 1 | 2 2 1 3 | 18 6 | (-) 1172 | -0.003255 |
| 2 2 5 1 | 2 2 2 3 | 20 6 | (-) 1174 | -0.006846 |
| 6 1 1 2 | 2 3 3 1 | 8 9 | (+) 1222 | 0.002927 |
| 6 1 1 2 | 2 4 2 1 | 5 10 | (+) 1239 | 0.003546 |
| 6 1 1 2 | 3 4 2 1 | 6 10 | (+) 1240 | -0.006307 |
| 5 1 2 2 | 5 1 1 1 | 14 7 | (-) 1188 | 0.002938 |
| 5 1 2 2 | 5 5 1 1 | 14 11 | (-) 1268 | -0.003995 |
| 8 1 3 2 | 1 4 1 1 | 16 10 | (+) 1250 | -0.003981 |
| 8 1 3 2 | 1 4 1 1 | 16 10 | (-) 1250 | 0.005333 |
| 2 1 5 2 | 2 2 2 1 | 20 8 | (-) 1214 | 0.003358 |
| 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | -0.012648 |
| 2 1 5 2 | 1 3 2 1 | 19 9 | (+) 1233 | -0.003298 |
| 2 1 5 2 | 1 3 2 1 | 19 9 | (-) 1233 | -0.004067 |
| 2 1 5 2 | 1 4 1 1 | 17 10 | (+) 1251 | -0.003016 |
| 6 4 1 3 | 2 1 1 1 | 2 12 | (-) 1276 | -0.003286 |
| 5 4 2 3 | 3 1 1 1 | 12 12 | (-) 1286 | -0.011040 |
| 6 6 1 5 | 3 3 2 1 | 6 15 | (-) 1340 | 0.011040 |
| 5 6 2 5 | 3 2 1 2 | 12 17 | (+) 1386 | 0.002871 |
| 8 6 3 5 | 1 2 1 1 | 16 14 | (-) 1330 | 0.003286 |
| 2 6 5 5 | 1 2 2 1 | 19 14 | (+) 1333 | -0.007977 |
| 2 6 5 5 | 2 3 1 2 | 18 18 | (-) 1412 | 0.004968 |
| 7 3 1 1 | 1 2 1 2 | 1 4 | (-) 1475 | -0.010889 |
| 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 1476 | -0.003092 |
| 7 3 1 1 | 3 2 1 2 | 3 4 | (-) 1477 | 0.002932 |
| 7 3 1 1 | 1 2 2 2 | 4 4 | (-) 1478 | 0.010889 |
| 7 3 1 1 | 2 2 2 2 | 5 4 | (-) 1479 | -0.003825 |
| 8 3 2 1 | 1 2 1 2 | 10 4 | (-) 1484 | -0.005330 |
| 5 3 3 1 | 1 2 1 2 | 11 4 | (-) 1485 | -0.002893 |
| 5 3 3 1 | 2 2 1 3 | 12 6 | (+) 1526 | -0.003384 |
| 5 3 3 1 | 4 2 1 3 | 14 6 | (-) 1528 | -0.003952 |
| 5 3 3 1 | 5 2 1 3 | 15 6 | (-) 1529 | -0.006846 |
| 5 3 3 1 | 6 2 1 3 | 16 6 | (-) 1530 | -0.002934 |
| 3 3 5 1 | 1 1 1 2 | 17 3 | (-) 1471 | 0.003766 |
| 3 3 5 1 | 2 1 1 2 | 18 3 | (-) 1472 | 0.004509 |
| 3 3 5 1 | 2 1 2 2 | 20 3 | (-) 1474 | -0.005725 |
| 3 3 5 1 | 1 2 1 3 | 17 6 | (-) 1531 | 0.004287 |
| 3 3 5 1 | 2 2 1 3 | 18 6 | (-) 1532 | 0.006846 |
| 3 3 5 1 | 1 2 2 3 | 19 6 | (-) 1533 | -0.003255 |
| 5 4 3 2 | 5 1 1 1 | 15 7 | (-) 1549 | 0.002938 |
| 7 1 1 3 | 2 2 3 1 | 8 9 | (-) 1582 | 0.003286 |
| 7 1 1 3 | 3 3 2 1 | 6 10 | (+) 1600 | 0.002927 |
| 7 1 1 3 | 3 4 1 1 | 3 11 | (+) 1617 | 0.003546 |
| 7 1 1 3 | 1 4 2 1 | 4 11 | (+) 1618 | -0.006307 |
| 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | -0.012648 |
| 5 1 3 3 | 4 4 1 1 | 14 11 | (+) 1628 | -0.003981 |
| 5 1 3 3 | 4 4 1 1 | 14 11 | (-) 1628 | 0.005333 |
| 5 1 3 3 | 5 4 1 1 | 15 11 | (+) 1629 | -0.003016 |
| 5 1 3 3 | 2 5 1 1 | 12 12 | (-) 1646 | -0.003995 |
| 3 1 5 3 | 2 1 2 1 | 20 8 | (-) 1574 | 0.003358 |
| 3 1 5 3 | 2 2 1 1 | 18 9 | (-) 1592 | 0.011040 |
| 3 1 5 3 | 1 3 1 1 | 17 10 | (+) 1611 | -0.003298 |
| 3 1 5 3 | 1 3 1 1 | 17 10 | (-) 1611 | -0.004067 |
| 3 1 5 3 | 2 5 2 1 | 20 12 | (-) 1654 | 0.003286 |
| 7 7 1 5 | 1 1 1 1 | 1 13 | (+) 1655 | -0.007977 |
| 8 7 2 5 | 1 1 1 1 | 10 13 | (-) 1664 | 0.011040 |
| 5 7 3 5 | 3 2 1 2 | 13 17 | (+) 1747 | 0.002871 |
| 3 7 5 5 | 2 3 1 2 | 18 18 | (-) 1772 | 0.004968 |
| 6 4 3 1 | 1 1 1 3 | 7 3 | (+) 1803 | -0.002881 |
| 8 2 1 3 | 1 1 1 1 | 1 6 | (+) 1830 | -0.002881 |
| 8 2 1 3 | 1 1 3 1 | 3 6 | (+) 1832 | -0.005364 |
| 8 2 1 3 | 1 2 1 1 | 1 7 | (+) 1841 | -0.010874 |
| 7 2 2 3 | 1 1 1 1 | 4 6 | (+) 1833 | 0.010350 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9860
Printed all single excitations greater than 0.199511
Printed all double excitations greater than 0.002794
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.9149 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4729 %
Double Excitation Contribution (+/-): 0.0831 % / 0.4440 %
||T1||/||T2|| : 13.7378
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 | | 0.697942 |
| 7 3 | 1 1 | 22 | | -0.697942 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 5 3 2 3 | 11 13 | (-) 419 | -0.006016 |
| 5 1 1 1 | 6 3 2 3 | 12 13 | (-) 420 | 0.005736 |
| 5 1 1 1 | 1 3 3 3 | 13 13 | (-) 421 | 0.006016 |
| 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 422 | -0.005736 |
| 1 1 5 1 | 3 1 2 2 | 32 6 | (-) 202 | -0.003725 |
| 1 1 5 1 | 5 1 2 2 | 34 6 | (-) 204 | 0.003725 |
| 1 1 5 1 | 5 2 1 2 | 29 7 | (-) 233 | 0.002923 |
| 1 1 5 1 | 2 2 2 2 | 31 7 | (-) 235 | -0.002923 |
| 1 1 5 1 | 2 3 1 2 | 26 8 | (-) 264 | -0.004113 |
| 1 1 5 1 | 4 3 1 2 | 28 8 | (-) 266 | 0.004113 |
| 6 2 2 2 | 2 2 1 1 | 20 17 | (+) 564 | -0.004092 |
| 7 2 3 2 | 1 2 1 1 | 22 17 | (+) 566 | -0.003167 |
| 1 2 5 2 | 1 2 1 1 | 25 17 | (-) 569 | -0.004390 |
| 1 2 5 2 | 1 2 2 1 | 30 17 | (-) 574 | 0.008723 |
| 1 2 5 2 | 3 2 2 1 | 32 17 | (-) 576 | -0.008558 |
| 1 2 5 2 | 4 2 2 1 | 33 17 | (-) 577 | 0.013816 |
| 5 3 1 3 | 6 1 1 1 | 6 18 | (-) 584 | 0.003068 |
| 5 3 1 3 | 1 1 2 1 | 7 18 | (-) 585 | -0.003883 |
| 5 3 1 3 | 5 1 3 1 | 17 18 | (-) 595 | -0.003290 |
| 5 3 1 3 | 3 2 1 1 | 3 19 | (-) 615 | -0.005551 |
| 5 3 1 3 | 4 2 1 1 | 4 19 | (-) 616 | -0.003739 |
| 5 3 1 3 | 5 2 1 1 | 5 19 | (-) 617 | -0.003679 |
| 7 3 3 3 | 2 1 1 1 | 23 18 | (+) 601 | 0.005440 |
| 7 3 3 3 | 2 1 1 1 | 23 18 | (-) 601 | -0.008012 |
| 1 3 5 3 | 5 1 1 1 | 29 18 | (-) 607 | -0.014264 |
| 1 3 5 3 | 1 1 2 1 | 30 18 | (-) 608 | 0.003444 |
| 5 5 1 5 | 5 1 2 1 | 11 20 | (+) 657 | 0.004092 |
| 5 5 1 5 | 1 1 3 1 | 13 20 | (+) 659 | -0.003167 |
| 5 5 1 5 | 4 1 3 1 | 16 20 | (-) 662 | 0.004390 |
| 5 5 1 5 | 2 2 2 1 | 8 21 | (-) 688 | 0.003290 |
| 5 5 1 5 | 2 2 3 1 | 14 21 | (+) 694 | -0.005440 |
| 5 5 1 5 | 2 2 3 1 | 14 21 | (-) 694 | 0.008012 |
| 5 5 1 5 | 6 2 3 1 | 18 21 | (-) 698 | 0.014264 |
| 6 5 2 5 | 3 1 1 1 | 21 20 | (+) 667 | 0.005458 |
| 6 5 2 5 | 3 1 1 1 | 21 20 | (-) 667 | 0.008558 |
| 6 5 2 5 | 1 2 1 1 | 19 21 | (-) 699 | -0.003444 |
| 7 5 3 5 | 1 1 1 1 | 22 20 | (+) 668 | -0.003681 |
| 7 5 3 5 | 1 1 1 1 | 22 20 | (-) 668 | -0.013816 |
| 7 5 3 5 | 2 1 1 1 | 23 20 | (-) 669 | -0.008723 |
| 1 5 5 5 | 2 1 2 1 | 31 20 | (-) 677 | -0.003068 |
| 1 5 5 5 | 3 1 2 1 | 32 20 | (-) 678 | 0.003883 |
| 1 5 5 5 | 4 2 1 1 | 28 21 | (-) 708 | 0.005551 |
| 1 5 5 5 | 5 2 1 1 | 29 21 | (-) 709 | 0.003739 |
| 1 5 5 5 | 1 2 2 1 | 30 21 | (-) 710 | 0.003679 |
| 1 5 5 5 | 4 3 1 2 | 28 28 | (-) 946 | -0.005418 |
| 1 5 5 5 | 5 3 1 2 | 29 28 | (-) 947 | 0.003893 |
| 1 5 5 5 | 1 3 2 2 | 30 28 | (-) 948 | 0.005418 |
| 1 5 5 5 | 2 3 2 2 | 31 28 | (-) 949 | -0.003893 |
| 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 1115 | -0.003063 |
| 6 2 1 1 | 2 2 1 2 | 2 4 | (-) 1116 | 0.003056 |
| 6 2 1 1 | 3 2 1 2 | 3 4 | (-) 1117 | -0.011101 |
| 6 2 1 1 | 1 2 2 2 | 4 4 | (-) 1118 | -0.003888 |
| 6 2 1 1 | 3 2 2 2 | 6 4 | (-) 1120 | -0.003706 |
| 5 2 2 1 | 1 2 1 2 | 10 4 | (-) 1124 | -0.005210 |
| 5 2 2 1 | 2 2 1 2 | 11 4 | (-) 1125 | -0.003057 |
| 5 2 2 1 | 3 2 1 3 | 12 6 | (+) 1166 | -0.003707 |
| 5 2 2 1 | 5 2 1 3 | 14 6 | (-) 1168 | -0.004005 |
| 8 2 3 1 | 1 2 1 3 | 16 6 | (-) 1170 | 0.004435 |
| 2 2 5 1 | 1 1 1 2 | 17 3 | (-) 1111 | 0.003873 |
| 2 2 5 1 | 2 1 1 2 | 18 3 | (-) 1112 | 0.004586 |
| 2 2 5 1 | 2 1 2 2 | 20 3 | (-) 1114 | -0.005690 |
| 2 2 5 1 | 1 2 1 3 | 17 6 | (-) 1171 | -0.006695 |
| 2 2 5 1 | 2 2 1 3 | 18 6 | (-) 1172 | -0.003273 |
| 6 1 1 2 | 2 3 3 1 | 8 9 | (+) 1222 | 0.002979 |
| 6 1 1 2 | 2 4 2 1 | 5 10 | (+) 1239 | 0.003178 |
| 6 1 1 2 | 3 4 2 1 | 6 10 | (+) 1240 | -0.006166 |
| 5 1 2 2 | 5 1 1 1 | 14 7 | (-) 1188 | 0.002917 |
| 5 1 2 2 | 5 3 1 1 | 14 9 | (-) 1228 | -0.005904 |
| 5 1 2 2 | 3 4 1 1 | 12 10 | (-) 1246 | 0.004484 |
| 5 1 2 2 | 5 5 1 1 | 14 11 | (-) 1268 | -0.004131 |
| 8 1 3 2 | 1 4 1 1 | 16 10 | (+) 1250 | -0.003634 |
| 8 1 3 2 | 1 4 1 1 | 16 10 | (-) 1250 | 0.005603 |
| 2 1 5 2 | 2 2 2 1 | 20 8 | (-) 1214 | 0.003280 |
| 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | -0.013229 |
| 2 1 5 2 | 1 3 2 1 | 19 9 | (+) 1233 | -0.003301 |
| 2 1 5 2 | 1 3 2 1 | 19 9 | (-) 1233 | -0.004137 |
| 6 4 1 3 | 2 1 1 1 | 2 12 | (-) 1276 | -0.003150 |
| 6 4 1 3 | 2 1 3 1 | 8 12 | (-) 1282 | -0.003807 |
| 5 4 2 3 | 3 1 1 1 | 12 12 | (-) 1286 | -0.010836 |
| 8 6 3 5 | 1 2 1 1 | 16 14 | (-) 1330 | -0.003487 |
| 2 6 5 5 | 1 2 2 1 | 19 14 | (-) 1333 | -0.004150 |
| 2 6 5 5 | 2 2 2 1 | 20 14 | (-) 1334 | -0.002955 |
| 2 6 5 5 | 2 3 1 2 | 18 18 | (-) 1412 | 0.004891 |
| 7 3 1 1 | 1 2 1 2 | 1 4 | (-) 1475 | 0.003706 |
| 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 1476 | 0.003063 |
| 7 3 1 1 | 3 2 1 2 | 3 4 | (-) 1477 | -0.003056 |
| 7 3 1 1 | 1 2 2 2 | 4 4 | (-) 1478 | -0.011101 |
| 7 3 1 1 | 2 2 2 2 | 5 4 | (-) 1479 | 0.003888 |
| 8 3 2 1 | 1 2 1 2 | 10 4 | (-) 1484 | 0.005210 |
| 5 3 3 1 | 1 2 1 2 | 11 4 | (-) 1485 | 0.003057 |
| 5 3 3 1 | 2 2 1 3 | 12 6 | (+) 1526 | 0.003707 |
| 5 3 3 1 | 4 2 1 3 | 14 6 | (-) 1528 | 0.004005 |
| 3 3 5 1 | 1 1 1 2 | 17 3 | (-) 1471 | -0.003873 |
| 3 3 5 1 | 2 1 1 2 | 18 3 | (-) 1472 | -0.004586 |
| 3 3 5 1 | 2 1 2 2 | 20 3 | (-) 1474 | 0.005690 |
| 3 3 5 1 | 1 2 1 3 | 17 6 | (-) 1531 | -0.004435 |
| 3 3 5 1 | 2 2 1 3 | 18 6 | (-) 1532 | -0.006695 |
| 3 3 5 1 | 1 2 2 3 | 19 6 | (-) 1533 | 0.003273 |
| 5 4 3 2 | 5 1 1 1 | 15 7 | (-) 1549 | -0.002917 |
| 7 1 1 3 | 2 2 3 1 | 8 9 | (-) 1582 | 0.003487 |
| 7 1 1 3 | 3 3 2 1 | 6 10 | (+) 1600 | -0.002979 |
| 7 1 1 3 | 1 3 3 1 | 7 10 | (-) 1601 | 0.005904 |
| 7 1 1 3 | 3 4 1 1 | 3 11 | (+) 1617 | -0.003178 |
| 7 1 1 3 | 1 4 2 1 | 4 11 | (+) 1618 | 0.006166 |
| 7 1 1 3 | 2 4 2 1 | 5 11 | (-) 1619 | -0.004484 |
| 5 1 3 3 | 2 2 1 1 | 12 9 | (-) 1586 | -0.004150 |
| 5 1 3 3 | 3 2 1 1 | 13 9 | (-) 1587 | 0.002955 |
| 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | 0.013229 |
| 5 1 3 3 | 4 4 1 1 | 14 11 | (+) 1628 | 0.003634 |
| 5 1 3 3 | 4 4 1 1 | 14 11 | (-) 1628 | -0.005603 |
| 5 1 3 3 | 2 5 1 1 | 12 12 | (-) 1646 | 0.004131 |
| 3 1 5 3 | 2 1 2 1 | 20 8 | (-) 1574 | -0.003280 |
| 3 1 5 3 | 1 3 1 1 | 17 10 | (+) 1611 | 0.003301 |
| 3 1 5 3 | 1 3 1 1 | 17 10 | (-) 1611 | 0.004137 |
| 3 1 5 3 | 2 5 2 1 | 20 12 | (-) 1654 | -0.003150 |
| 7 7 1 5 | 1 1 1 1 | 1 13 | (-) 1655 | -0.003807 |
| 8 7 2 5 | 1 1 1 1 | 10 13 | (-) 1664 | -0.010836 |
| 3 7 5 5 | 2 3 1 2 | 18 18 | (-) 1772 | -0.004891 |
| 6 4 3 1 | 1 1 1 3 | 7 3 | (+) 1803 | 0.004749 |
| 6 4 3 1 | 1 1 1 3 | 7 3 | (-) 1803 | 0.006386 |
| 6 4 3 1 | 2 1 1 3 | 8 3 | (+) 1804 | 0.003045 |
| 6 4 3 1 | 2 1 1 3 | 8 3 | (-) 1804 | 0.003849 |
| 4 4 5 1 | 1 1 2 3 | 11 3 | (-) 1807 | -0.004294 |
| 8 3 1 2 | 1 1 3 1 | 3 4 | (+) 1810 | 0.004273 |
| 8 3 1 2 | 1 1 3 1 | 3 4 | (-) 1810 | 0.006847 |
| 6 3 3 2 | 3 1 1 1 | 9 4 | (-) 1816 | -0.003408 |
| 8 2 1 3 | 1 1 1 1 | 1 6 | (+) 1830 | -0.004749 |
| 8 2 1 3 | 1 1 1 1 | 1 6 | (-) 1830 | -0.006386 |
| 8 2 1 3 | 1 1 2 1 | 2 6 | (+) 1831 | -0.003045 |
| 8 2 1 3 | 1 1 2 1 | 2 6 | (-) 1831 | -0.003849 |
| 8 2 1 3 | 1 1 3 1 | 3 6 | (+) 1832 | 0.005458 |
| 8 2 1 3 | 1 1 3 1 | 3 6 | (-) 1832 | 0.004294 |
| 8 2 1 3 | 1 2 1 1 | 1 7 | (-) 1841 | 0.003408 |
| 7 2 2 3 | 1 1 1 1 | 4 6 | (+) 1833 | -0.003681 |
| 6 2 3 3 | 2 1 1 1 | 8 6 | (+) 1837 | -0.004273 |
| 6 2 3 3 | 2 1 1 1 | 8 6 | (-) 1837 | -0.006847 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9892
Printed all single excitations greater than 0.199472
Printed all double excitations greater than 0.002904
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.5064 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0631 %
Double Excitation Contribution (+/-): 0.2645 % / 2.6725 %
||T1||/||T2|| : 5.7488
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 | | 0.966045 |
+-----------------------------------------------------------------------------+
| 5 3 1 3 | 6 1 1 1 | 6 18 | (-) 584 | 0.044577 |
| 1 5 5 5 | 2 1 2 1 | 31 20 | (-) 677 | 0.044577 |
| 6 1 1 2 | 1 1 2 1 | 4 7 | (-) 1178 | -0.083280 |
| 7 4 1 2 | 1 1 2 1 | 4 7 | (-) 1538 | -0.083280 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9752
Printed all single excitations greater than 0.197041
Printed all double excitations greater than 0.034275
*******************************************************************************
--------------------------
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 0.3469469073 9.4409055960
2 0.8552211770 23.2717520307
3 0.9104209187 24.7738134111
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -108.927590858587962
@@ 6 2 -108.419316588965472
@@ 6 3 -108.364116847239316
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.4409 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1856 %
Double Excitation Contribution : 5.8144 %
||T1||/||T2|| : 4.0247
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 | | 0.962602 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 6 2 2 1 | 12 8 | 250 | -0.055249 |
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.152711 |
| 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.094558 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.056395 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9824
Printed all single excitations greater than 0.194098
Printed all double excitations greater than 0.048226
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.2718 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.3739 %
Double Excitation Contribution : 11.6261 %
||T1||/||T2|| : 2.7570
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 | | 0.902936 |
| 6 1 | 1 2 | 4 | | 0.214940 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.228288 |
| 6 2 1 2 | 2 1 2 1 | 5 16 | 917 | -0.071895 |
| 7 4 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.104787 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.098063 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9692
Printed all single excitations greater than 0.188015
Printed all double excitations greater than 0.068194
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.7738 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 43.4760 %
Double Excitation Contribution : 56.5240 %
||T1||/||T2|| : 0.8770
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 | | -0.341227 |
| 6 1 | 1 2 | 4 | | 0.537695 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.524120 |
| 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.179546 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.448707 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9559
Printed all single excitations greater than 0.131873
Printed all double excitations greater than 0.150365
*******************************************************************************
--------------------------
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 0.2945665700 8.0155641119
2 0.8200042562 22.3134508691
3 0.8619086465 23.4537273341
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -108.979971195914260
@@ 6 2 -108.454533509727838
@@ 6 3 -108.412629119413765
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0156 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7824 %
Double Excitation Contribution (+/-): 0.2305 % / 0.9872 %
||T1||/||T2|| : 9.0071
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 | | 0.984806 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | 0.033323 |
| 6 4 2 3 | 2 1 1 1 | 20 12 | (-) 394 | 0.054874 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | -0.029687 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | (-) 1536 | -0.023418 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9876
Printed all single excitations greater than 0.198779
Printed all double excitations greater than 0.022069
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.3135 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6922 %
Double Excitation Contribution (+/-): 0.2376 % / 2.0702 %
||T1||/||T2|| : 6.5063
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 | | 0.948797 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | -0.087703 |
| 7 4 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.065564 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9551
Printed all single excitations greater than 0.197679
Printed all double excitations greater than 0.030383
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.4537 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 27.0507 %
Double Excitation Contribution (+/-): 10.8683 % / 62.0810 %
||T1||/||T2|| : 0.6089
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 | | -0.119736 |
| 5 2 | 1 1 | 10 | | -0.128017 |
| 6 1 | 1 2 | 4 | | 0.474532 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | -0.446887 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | -0.319018 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | (-) 1536 | -0.605909 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9615
Printed all single excitations greater than 0.104021
Printed all double excitations greater than 0.170821
*******************************************************************************
--------------------------
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 0.3469469073 9.4409055960
2 0.8552211770 23.2717520307
3 0.9104209187 24.7738134111
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -108.927590858587976
@@ 7 2 -108.419316588965458
@@ 7 3 -108.364116847239316
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.4409 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1856 %
Double Excitation Contribution : 5.8144 %
||T1||/||T2|| : 4.0247
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 | | 0.962602 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 1 2 1 | 12 8 | 250 | -0.055249 |
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.152711 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.094558 |
| 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.056395 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9824
Printed all single excitations greater than 0.194098
Printed all double excitations greater than 0.048226
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.2718 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.3739 %
Double Excitation Contribution : 11.6261 %
||T1||/||T2|| : 2.7570
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 | | 0.902936 |
| 7 1 | 1 2 | 4 | | 0.214940 |
+-----------------------------------------------------------------------------+
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.228288 |
| 5 2 3 2 | 6 2 1 1 | 16 17 | 1128 | -0.071895 |
| 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.098063 |
| 8 4 1 3 | 1 1 3 1 | 3 12 | 1536 | 0.104787 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9692
Printed all single excitations greater than 0.188015
Printed all double excitations greater than 0.068194
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.7738 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 43.4760 %
Double Excitation Contribution : 56.5240 %
||T1||/||T2|| : 0.8770
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 | | -0.341227 |
| 7 1 | 1 2 | 4 | | 0.537695 |
+-----------------------------------------------------------------------------+
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.524120 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.179546 |
| 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.448707 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9559
Printed all single excitations greater than 0.131873
Printed all double excitations greater than 0.150365
*******************************************************************************
--------------------------
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 0.2945665700 8.0155641119
2 0.8200042562 22.3134508691
3 0.8619086465 23.4537273341
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -108.979971195914260
@@ 7 2 -108.454533509727838
@@ 7 3 -108.412629119413779
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0156 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7824 %
Double Excitation Contribution (+/-): 0.2305 % / 0.9872 %
||T1||/||T2|| : 9.0071
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 | | 0.984806 |
+-----------------------------------------------------------------------------+
| 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | 0.033323 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | 0.029687 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | (-) 340 | 0.054874 |
| 7 1 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.023418 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9876
Printed all single excitations greater than 0.198779
Printed all double excitations greater than 0.022069
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.3135 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6922 %
Double Excitation Contribution (+/-): 0.2376 % / 2.0702 %
||T1||/||T2|| : 6.5063
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 | | 0.948797 |
+-----------------------------------------------------------------------------+
| 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | -0.087703 |
| 8 4 1 3 | 1 1 3 1 | 3 12 | (-) 1536 | -0.065564 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9551
Printed all single excitations greater than 0.197679
Printed all double excitations greater than 0.030383
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.4537 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 27.0507 %
Double Excitation Contribution (+/-): 10.8683 % / 62.0810 %
||T1||/||T2|| : 0.6089
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 | | -0.119736 |
| 5 3 | 1 1 | 11 | | -0.128017 |
| 7 1 | 1 2 | 4 | | 0.474532 |
+-----------------------------------------------------------------------------+
| 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | -0.446887 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | 0.319018 |
| 7 1 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.605909 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9615
Printed all single excitations greater than 0.104021
Printed all double excitations greater than 0.170821
*******************************************************************************
--------------------------
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 0.3719909548 10.1223887941
2 0.3882489535 10.5647914429
3 1.0334938470 28.1227981485
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -108.902546811109318
@@ 8 2 -108.886288812420901
@@ 8 3 -108.241043918953736
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.1224 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9499 %
Double Excitation Contribution : 2.0501 %
||T1||/||T2|| : 6.9122
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 | | -0.694308 |
| 7 2 | 1 1 | 4 | | 0.694307 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 2 1 2 3 | 8 3 | 76 | -0.007676 |
| 5 4 1 1 | 4 1 2 3 | 10 3 | 78 | 0.007676 |
| 7 4 3 1 | 3 1 1 2 | 24 2 | 58 | -0.006833 |
| 1 4 5 1 | 2 1 1 2 | 26 2 | 60 | 0.006833 |
| 6 3 2 2 | 1 1 1 1 | 19 4 | 121 | -0.011448 |
| 6 3 2 2 | 2 1 1 1 | 20 4 | 122 | 0.011054 |
| 6 3 2 2 | 3 1 1 1 | 21 4 | 123 | 0.011448 |
| 7 3 3 2 | 1 1 1 1 | 22 4 | 124 | -0.011054 |
| 1 3 5 2 | 4 2 1 1 | 28 5 | 164 | -0.012361 |
| 1 3 5 2 | 5 2 1 1 | 29 5 | 165 | -0.007782 |
| 1 3 5 2 | 1 2 2 1 | 30 5 | 166 | 0.020817 |
| 1 3 5 2 | 2 2 2 1 | 31 5 | 167 | -0.015921 |
| 1 3 5 2 | 3 2 2 1 | 32 5 | 168 | -0.017148 |
| 1 3 5 2 | 4 2 2 1 | 33 5 | 169 | 0.021639 |
| 5 2 1 3 | 1 1 1 1 | 1 6 | 171 | -0.013818 |
| 5 2 1 3 | 5 1 1 1 | 5 6 | 175 | 0.015811 |
| 5 2 1 3 | 6 1 1 1 | 6 6 | 176 | -0.005992 |
| 5 2 1 3 | 1 1 2 1 | 7 6 | 177 | -0.014400 |
| 5 2 1 3 | 2 1 2 1 | 8 6 | 178 | 0.006840 |
| 5 2 1 3 | 1 2 1 1 | 1 7 | 205 | 0.005992 |
| 6 2 2 3 | 3 1 1 1 | 21 6 | 191 | 0.012361 |
| 7 2 3 3 | 1 1 1 1 | 22 6 | 192 | 0.007782 |
| 7 2 3 3 | 2 1 1 1 | 23 6 | 193 | 0.017148 |
| 7 2 3 3 | 3 1 1 1 | 24 6 | 194 | -0.021639 |
| 1 2 5 3 | 1 1 1 1 | 25 6 | 195 | -0.020816 |
| 1 2 5 3 | 2 1 1 1 | 26 6 | 196 | 0.015921 |
| 1 2 5 3 | 4 1 1 1 | 28 6 | 198 | 0.013818 |
| 1 2 5 3 | 3 1 2 1 | 32 6 | 202 | 0.014400 |
| 1 2 5 3 | 4 1 2 1 | 33 6 | 203 | -0.006840 |
| 1 2 5 3 | 5 1 2 1 | 34 6 | 204 | -0.015811 |
| 5 8 1 5 | 2 1 1 2 | 2 9 | 274 | -0.010392 |
| 5 8 1 5 | 3 1 1 2 | 3 9 | 275 | 0.007507 |
| 5 8 1 5 | 4 1 1 2 | 4 9 | 276 | 0.010392 |
| 5 8 1 5 | 5 1 1 2 | 5 9 | 277 | -0.007507 |
| 6 3 1 1 | 1 2 1 2 | 1 4 | 367 | -0.021626 |
| 6 3 1 1 | 2 2 1 2 | 2 4 | 368 | -0.006842 |
| 6 3 1 1 | 1 2 2 2 | 4 4 | 370 | 0.021626 |
| 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | -0.009962 |
| 5 3 2 1 | 2 2 1 2 | 11 4 | 377 | -0.006169 |
| 5 3 2 1 | 5 2 1 3 | 14 6 | 420 | -0.008041 |
| 5 3 2 1 | 6 2 1 3 | 15 6 | 421 | -0.013513 |
| 2 3 5 1 | 1 1 1 2 | 17 3 | 363 | 0.007589 |
| 2 3 5 1 | 2 1 1 2 | 18 3 | 364 | 0.009419 |
| 2 3 5 1 | 2 1 2 2 | 20 3 | 366 | -0.011081 |
| 2 3 5 1 | 2 2 1 3 | 18 6 | 424 | 0.013513 |
| 6 1 1 3 | 3 2 3 1 | 9 9 | 475 | 0.011869 |
| 6 1 1 3 | 1 3 3 1 | 7 10 | 493 | -0.009131 |
| 6 1 1 3 | 2 5 1 1 | 2 12 | 528 | -0.006645 |
| 6 1 1 3 | 1 5 3 1 | 7 12 | 533 | -0.005795 |
| 5 1 2 3 | 3 2 1 1 | 12 9 | 478 | -0.011869 |
| 5 1 2 3 | 1 3 1 1 | 10 10 | 496 | 0.009131 |
| 5 1 2 3 | 3 5 1 1 | 12 12 | 538 | -0.022257 |
| 2 1 5 3 | 2 1 2 1 | 20 8 | 466 | 0.006881 |
| 6 7 1 5 | 1 3 1 1 | 1 15 | 587 | 0.005795 |
| 6 7 1 5 | 3 3 2 1 | 6 15 | 592 | 0.022257 |
| 8 7 3 5 | 1 2 1 1 | 16 14 | 582 | 0.006645 |
| 2 7 5 5 | 2 3 1 2 | 18 18 | 664 | 0.010327 |
| 7 2 1 1 | 1 2 1 2 | 1 4 | 727 | 0.006842 |
| 7 2 1 1 | 3 2 1 2 | 3 4 | 729 | 0.021626 |
| 7 2 1 1 | 3 2 2 2 | 6 4 | 732 | 0.021626 |
| 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | 0.009962 |
| 5 2 3 1 | 1 2 1 2 | 11 4 | 737 | 0.006169 |
| 5 2 3 1 | 4 2 1 3 | 14 6 | 780 | 0.008041 |
| 3 2 5 1 | 1 1 1 2 | 17 3 | 723 | -0.007588 |
| 3 2 5 1 | 2 1 1 2 | 18 3 | 724 | -0.009419 |
| 3 2 5 1 | 2 1 2 2 | 20 3 | 726 | 0.011081 |
| 3 2 5 1 | 1 2 1 3 | 17 6 | 783 | 0.013513 |
| 3 2 5 1 | 2 2 2 3 | 20 6 | 786 | 0.013513 |
| 7 1 1 2 | 2 3 3 1 | 8 9 | 834 | -0.006645 |
| 7 1 1 2 | 3 4 3 1 | 9 10 | 855 | -0.011869 |
| 7 1 1 2 | 1 5 3 1 | 7 11 | 873 | 0.009131 |
| 8 1 2 2 | 1 5 1 1 | 10 11 | 876 | 0.009131 |
| 5 1 3 2 | 2 3 1 1 | 12 9 | 838 | -0.005795 |
| 5 1 3 2 | 2 4 1 1 | 12 10 | 858 | -0.011869 |
| 3 1 5 2 | 2 2 2 1 | 20 8 | 826 | -0.006881 |
| 3 1 5 2 | 2 3 1 1 | 18 9 | 844 | -0.022257 |
| 3 4 5 3 | 2 1 2 1 | 20 12 | 906 | -0.006645 |
| 7 6 1 5 | 1 1 2 1 | 4 13 | 910 | -0.005795 |
| 8 6 2 5 | 1 1 1 1 | 10 13 | 916 | -0.022257 |
| 3 6 5 5 | 2 3 1 2 | 18 18 | 1024 | -0.010327 |
| 8 1 1 1 | 1 5 2 2 | 2 10 | 1127 | 0.012360 |
| 8 1 1 1 | 1 1 1 3 | 1 11 | 1137 | 0.005888 |
| 8 1 1 1 | 1 1 2 3 | 2 11 | 1138 | -0.012638 |
| 8 1 1 1 | 1 2 1 3 | 1 12 | 1148 | -0.013818 |
| 7 1 2 1 | 2 5 1 2 | 5 10 | 1130 | 0.009310 |
| 7 1 2 1 | 1 3 1 3 | 4 13 | 1162 | 0.015782 |
| 6 1 3 1 | 1 5 1 2 | 7 10 | 1132 | 0.007782 |
| 6 1 3 1 | 3 1 1 3 | 9 11 | 1145 | -0.006644 |
| 6 1 3 1 | 3 2 1 3 | 9 12 | 1156 | 0.006535 |
| 6 1 3 1 | 2 3 1 3 | 8 13 | 1166 | 0.019148 |
| 6 1 3 1 | 1 4 1 3 | 7 14 | 1176 | 0.011117 |
| 6 1 3 1 | 2 4 1 3 | 8 14 | 1177 | 0.007007 |
| 6 1 3 1 | 3 4 1 3 | 9 14 | 1178 | 0.007355 |
| 4 1 5 1 | 1 5 2 2 | 11 10 | 1136 | -0.018356 |
| 4 1 5 1 | 1 1 1 3 | 10 11 | 1146 | 0.007229 |
| 4 1 5 1 | 1 3 1 3 | 10 13 | 1168 | 0.020559 |
| 8 3 1 3 | 1 2 1 1 | 1 19 | 1225 | 0.007782 |
| 7 3 2 3 | 1 2 1 1 | 4 19 | 1228 | -0.005888 |
| 7 3 2 3 | 2 2 1 1 | 5 19 | 1229 | 0.012638 |
| 6 3 3 3 | 1 1 1 1 | 7 18 | 1220 | 0.012361 |
| 6 3 3 3 | 1 2 1 1 | 7 19 | 1231 | 0.018356 |
| 4 3 5 3 | 1 1 1 1 | 10 18 | 1223 | -0.009310 |
| 8 5 1 5 | 1 1 3 1 | 3 20 | 1238 | 0.006644 |
| 8 5 1 5 | 1 2 3 1 | 3 21 | 1249 | -0.006535 |
| 8 5 1 5 | 1 3 2 1 | 2 22 | 1259 | -0.020558 |
| 8 5 1 5 | 1 4 1 1 | 1 23 | 1269 | -0.011118 |
| 8 5 1 5 | 1 4 2 1 | 2 23 | 1270 | -0.007007 |
| 8 5 1 5 | 1 4 3 1 | 3 23 | 1271 | -0.007355 |
| 7 5 2 5 | 1 1 1 1 | 4 20 | 1239 | -0.007229 |
| 7 5 2 5 | 3 1 1 1 | 6 20 | 1241 | -0.013818 |
| 7 5 2 5 | 1 3 1 1 | 4 22 | 1261 | -0.019148 |
| 6 5 3 5 | 3 2 1 1 | 9 21 | 1255 | -0.015783 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9909
Printed all single excitations greater than 0.197939
Printed all double excitations greater than 0.005727
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.5648 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7267 %
Double Excitation Contribution : 3.2733 %
||T1||/||T2|| : 5.4360
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 | | 0.690865 |
| 7 2 | 1 1 | 4 | | 0.690864 |
+-----------------------------------------------------------------------------+
| 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | 0.045497 |
| 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | 0.061820 |
| 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | 0.045497 |
| 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | 0.061819 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9830
Printed all single excitations greater than 0.196699
Printed all double excitations greater than 0.036185
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.1228 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0237 %
Double Excitation Contribution : 99.9763 %
||T1||/||T2|| : 0.0154
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 | | -0.010855 |
| 7 2 | 1 1 | 4 | | 0.010854 |
+-----------------------------------------------------------------------------+
| 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | -0.684320 |
| 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | 0.684321 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9679
Printed all single excitations greater than 0.003081
Printed all double excitations greater than 0.199976
*******************************************************************************
--------------------------
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 0.3276165109 8.9148987516
2 0.3617389363 9.8434171795
3 0.8532484922 23.2180725468
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -108.946921255022872
@@ 8 2 -108.912798829617472
@@ 8 3 -108.421289273762895
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.9149 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4729 %
Double Excitation Contribution (+/-): 0.0831 % / 0.4440 %
||T1||/||T2|| : 13.7379
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 | | 0.697943 |
| 7 2 | 1 1 | 4 | | 0.697941 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 1 1 1 3 | 1 3 | (-) 69 | 0.002923 |
| 5 4 1 1 | 2 1 2 3 | 8 3 | (-) 76 | -0.004113 |
| 5 4 1 1 | 4 1 2 3 | 10 3 | (-) 78 | -0.004113 |
| 7 4 3 1 | 3 1 1 2 | 24 2 | (-) 58 | -0.003725 |
| 1 4 5 1 | 2 1 1 2 | 26 2 | (-) 60 | -0.003725 |
| 1 4 5 1 | 4 1 2 2 | 33 2 | (-) 67 | 0.002923 |
| 6 3 2 2 | 1 1 1 1 | 19 4 | (-) 121 | -0.006017 |
| 6 3 2 2 | 2 1 1 1 | 20 4 | (-) 122 | 0.005735 |
| 6 3 2 2 | 3 1 1 1 | 21 4 | (-) 123 | -0.006017 |
| 7 3 3 2 | 1 1 1 1 | 22 4 | (-) 124 | 0.005736 |
| 1 3 5 2 | 4 2 1 1 | 28 5 | (+) 164 | -0.003167 |
| 1 3 5 2 | 1 2 2 1 | 30 5 | (-) 166 | 0.006791 |
| 1 3 5 2 | 2 2 2 1 | 31 5 | (-) 167 | -0.006913 |
| 1 3 5 2 | 3 2 2 1 | 32 5 | (-) 168 | 0.010490 |
| 1 3 5 2 | 4 2 2 1 | 33 5 | (-) 169 | -0.008770 |
| 5 2 1 3 | 5 1 1 1 | 5 6 | (-) 175 | 0.004426 |
| 5 2 1 3 | 1 1 2 1 | 7 6 | (-) 177 | 0.007597 |
| 5 2 1 3 | 2 1 2 1 | 8 6 | (-) 178 | -0.003282 |
| 6 2 2 3 | 3 1 1 1 | 21 6 | (+) 191 | -0.003167 |
| 7 2 3 3 | 2 1 1 1 | 23 6 | (+) 193 | 0.005458 |
| 7 2 3 3 | 2 1 1 1 | 23 6 | (-) 193 | 0.010489 |
| 7 2 3 3 | 3 1 1 1 | 24 6 | (+) 194 | -0.003681 |
| 7 2 3 3 | 3 1 1 1 | 24 6 | (-) 194 | -0.008770 |
| 1 2 5 3 | 1 1 1 1 | 25 6 | (-) 195 | 0.006791 |
| 1 2 5 3 | 2 1 1 1 | 26 6 | (-) 196 | -0.006913 |
| 1 2 5 3 | 3 1 2 1 | 32 6 | (-) 202 | 0.007597 |
| 1 2 5 3 | 4 1 2 1 | 33 6 | (-) 203 | -0.003282 |
| 1 2 5 3 | 5 1 2 1 | 34 6 | (-) 204 | 0.004425 |
| 5 8 1 5 | 2 1 1 2 | 2 9 | (-) 274 | -0.005418 |
| 5 8 1 5 | 3 1 1 2 | 3 9 | (-) 275 | 0.003893 |
| 5 8 1 5 | 4 1 1 2 | 4 9 | (-) 276 | -0.005418 |
| 5 8 1 5 | 5 1 1 2 | 5 9 | (-) 277 | 0.003893 |
| 6 3 1 1 | 1 2 1 2 | 1 4 | (-) 367 | -0.011101 |
| 6 3 1 1 | 2 2 1 2 | 2 4 | (-) 368 | -0.003063 |
| 6 3 1 1 | 3 2 1 2 | 3 4 | (-) 369 | 0.003056 |
| 6 3 1 1 | 1 2 2 2 | 4 4 | (-) 370 | 0.003706 |
| 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 371 | -0.003887 |
| 5 3 2 1 | 1 2 1 2 | 10 4 | (-) 376 | -0.005209 |
| 5 3 2 1 | 2 2 1 2 | 11 4 | (-) 377 | -0.003058 |
| 5 3 2 1 | 3 2 1 3 | 12 6 | (+) 418 | -0.003707 |
| 5 3 2 1 | 5 2 1 3 | 14 6 | (-) 420 | -0.004006 |
| 5 3 2 1 | 6 2 1 3 | 15 6 | (-) 421 | -0.006695 |
| 2 3 5 1 | 1 1 1 2 | 17 3 | (-) 363 | 0.003873 |
| 2 3 5 1 | 2 1 1 2 | 18 3 | (-) 364 | 0.004586 |
| 2 3 5 1 | 2 1 2 2 | 20 3 | (-) 366 | -0.005690 |
| 2 3 5 1 | 1 2 1 3 | 17 6 | (-) 423 | 0.004434 |
| 2 3 5 1 | 1 2 2 3 | 19 6 | (-) 425 | -0.003272 |
| 5 4 2 2 | 6 1 1 1 | 15 7 | (-) 441 | 0.002917 |
| 6 1 1 3 | 2 2 3 1 | 8 9 | (+) 474 | 0.002980 |
| 6 1 1 3 | 2 3 2 1 | 5 10 | (+) 491 | 0.003178 |
| 6 1 1 3 | 3 3 2 1 | 6 10 | (+) 492 | -0.006166 |
| 6 1 1 3 | 2 5 1 1 | 2 12 | (-) 528 | 0.003487 |
| 6 1 1 3 | 3 5 1 1 | 3 12 | (-) 529 | 0.004150 |
| 6 1 1 3 | 1 5 3 1 | 7 12 | (-) 533 | 0.002955 |
| 5 1 2 3 | 3 2 1 1 | 12 9 | (-) 478 | 0.005904 |
| 5 1 2 3 | 1 3 1 1 | 10 10 | (-) 496 | -0.004484 |
| 5 1 2 3 | 5 4 1 1 | 14 11 | (-) 520 | -0.004131 |
| 5 1 2 3 | 3 5 1 1 | 12 12 | (+) 538 | -0.004273 |
| 8 1 3 3 | 1 3 1 1 | 16 10 | (+) 502 | -0.003635 |
| 8 1 3 3 | 1 3 1 1 | 16 10 | (-) 502 | 0.005603 |
| 2 1 5 3 | 2 1 2 1 | 20 8 | (-) 466 | 0.003281 |
| 2 1 5 3 | 2 2 1 1 | 18 9 | (-) 484 | -0.013226 |
| 2 1 5 3 | 1 2 2 1 | 19 9 | (+) 485 | -0.003301 |
| 2 1 5 3 | 1 2 2 1 | 19 9 | (-) 485 | -0.004136 |
| 6 7 1 5 | 3 3 2 1 | 6 15 | (-) 592 | 0.010836 |
| 8 7 3 5 | 1 2 1 1 | 16 14 | (-) 582 | 0.003151 |
| 2 7 5 5 | 2 2 2 1 | 20 14 | (-) 586 | -0.003808 |
| 2 7 5 5 | 2 3 1 2 | 18 18 | (-) 664 | 0.004891 |
| 7 2 1 1 | 1 2 1 2 | 1 4 | (-) 727 | -0.003063 |
| 7 2 1 1 | 2 2 1 2 | 2 4 | (-) 728 | 0.003056 |
| 7 2 1 1 | 3 2 1 2 | 3 4 | (-) 729 | -0.003706 |
| 7 2 1 1 | 1 2 2 2 | 4 4 | (-) 730 | -0.003887 |
| 7 2 1 1 | 3 2 2 2 | 6 4 | (-) 732 | -0.011101 |
| 8 2 2 1 | 1 2 1 2 | 10 4 | (-) 736 | -0.005209 |
| 5 2 3 1 | 1 2 1 2 | 11 4 | (-) 737 | -0.003058 |
| 5 2 3 1 | 2 2 1 3 | 12 6 | (+) 778 | -0.003707 |
| 5 2 3 1 | 4 2 1 3 | 14 6 | (-) 780 | -0.004006 |
| 5 2 3 1 | 6 2 1 3 | 16 6 | (-) 782 | 0.004434 |
| 3 2 5 1 | 1 1 1 2 | 17 3 | (-) 723 | 0.003873 |
| 3 2 5 1 | 2 1 1 2 | 18 3 | (-) 724 | 0.004586 |
| 3 2 5 1 | 2 1 2 2 | 20 3 | (-) 726 | -0.005690 |
| 3 2 5 1 | 2 2 1 3 | 18 6 | (-) 784 | -0.003272 |
| 3 2 5 1 | 2 2 2 3 | 20 6 | (-) 786 | -0.006695 |
| 7 1 1 2 | 2 3 3 1 | 8 9 | (-) 834 | 0.003150 |
| 7 1 1 2 | 3 4 2 1 | 6 10 | (+) 852 | 0.002979 |
| 7 1 1 2 | 3 4 3 1 | 9 10 | (-) 855 | -0.005904 |
| 7 1 1 2 | 3 5 1 1 | 3 11 | (+) 869 | 0.003178 |
| 7 1 1 2 | 1 5 2 1 | 4 11 | (+) 870 | -0.006166 |
| 7 1 1 2 | 1 5 3 1 | 7 11 | (-) 873 | 0.004484 |
| 5 1 3 2 | 4 1 1 1 | 14 7 | (-) 800 | 0.002916 |
| 5 1 3 2 | 1 3 1 1 | 11 9 | (-) 837 | 0.003807 |
| 5 1 3 2 | 6 4 1 1 | 16 10 | (-) 862 | -0.013228 |
| 5 1 3 2 | 4 5 1 1 | 14 11 | (+) 880 | -0.003635 |
| 5 1 3 2 | 4 5 1 1 | 14 11 | (-) 880 | 0.005603 |
| 3 1 5 2 | 2 2 2 1 | 20 8 | (-) 826 | 0.003281 |
| 3 1 5 2 | 2 3 1 1 | 18 9 | (-) 844 | 0.010836 |
| 3 1 5 2 | 1 4 1 1 | 17 10 | (+) 863 | -0.003301 |
| 3 1 5 2 | 1 4 1 1 | 17 10 | (-) 863 | -0.004136 |
| 5 4 3 3 | 2 1 1 1 | 12 12 | (-) 898 | -0.004131 |
| 3 4 5 3 | 2 1 2 1 | 20 12 | (-) 906 | -0.003487 |
| 7 6 1 5 | 1 1 2 1 | 4 13 | (-) 910 | -0.002955 |
| 7 6 1 5 | 3 1 2 1 | 6 13 | (-) 912 | -0.004150 |
| 8 6 2 5 | 1 1 1 1 | 10 13 | (+) 916 | 0.004273 |
| 3 6 5 5 | 2 3 1 2 | 18 18 | (-) 1024 | 0.004891 |
| 8 1 1 1 | 1 5 2 2 | 2 10 | (+) 1127 | -0.004749 |
| 8 1 1 1 | 1 5 2 2 | 2 10 | (-) 1127 | -0.006386 |
| 8 1 1 1 | 1 1 2 3 | 2 11 | (-) 1138 | 0.005657 |
| 8 1 1 1 | 1 2 1 3 | 1 12 | (-) 1148 | 0.006847 |
| 7 1 2 1 | 2 5 1 2 | 5 10 | (-) 1130 | -0.004388 |
| 7 1 2 1 | 1 3 1 3 | 4 13 | (+) 1162 | 0.005440 |
| 7 1 2 1 | 1 3 1 3 | 4 13 | (-) 1162 | -0.008013 |
| 6 1 3 1 | 1 5 1 2 | 7 10 | (+) 1132 | -0.003045 |
| 6 1 3 1 | 1 5 1 2 | 7 10 | (-) 1132 | -0.003850 |
| 6 1 3 1 | 3 1 1 3 | 9 11 | (-) 1145 | 0.003066 |
| 6 1 3 1 | 3 2 1 3 | 9 12 | (-) 1156 | -0.003290 |
| 6 1 3 1 | 2 3 1 3 | 8 13 | (-) 1166 | -0.006431 |
| 6 1 3 1 | 1 4 1 3 | 7 14 | (-) 1176 | -0.005551 |
| 6 1 3 1 | 2 4 1 3 | 8 14 | (-) 1177 | -0.003739 |
| 6 1 3 1 | 3 4 1 3 | 9 14 | (-) 1178 | -0.003679 |
| 4 1 5 1 | 1 4 2 2 | 11 9 | (+) 1125 | -0.004093 |
| 4 1 5 1 | 1 5 2 2 | 11 10 | (-) 1136 | 0.006292 |
| 4 1 5 1 | 1 1 1 3 | 10 11 | (-) 1146 | -0.003883 |
| 4 1 5 1 | 1 3 1 3 | 10 13 | (-) 1168 | -0.010075 |
| 8 3 1 3 | 1 2 1 1 | 1 19 | (+) 1225 | 0.003045 |
| 8 3 1 3 | 1 2 1 1 | 1 19 | (-) 1225 | 0.003850 |
| 7 3 2 3 | 2 1 1 1 | 5 18 | (+) 1218 | -0.004093 |
| 7 3 2 3 | 1 2 1 1 | 4 19 | (+) 1228 | -0.005457 |
| 7 3 2 3 | 2 2 1 1 | 5 19 | (+) 1229 | 0.003681 |
| 7 3 2 3 | 2 2 1 1 | 5 19 | (-) 1229 | 0.005657 |
| 6 3 3 3 | 1 1 1 1 | 7 18 | (+) 1220 | 0.004749 |
| 6 3 3 3 | 1 1 1 1 | 7 18 | (-) 1220 | 0.006386 |
| 6 3 3 3 | 1 2 1 1 | 7 19 | (-) 1231 | 0.006292 |
| 4 3 5 3 | 1 1 1 1 | 10 18 | (-) 1223 | -0.004390 |
| 8 5 1 5 | 1 1 3 1 | 3 20 | (-) 1238 | 0.003067 |
| 8 5 1 5 | 1 2 3 1 | 3 21 | (-) 1249 | -0.003290 |
| 8 5 1 5 | 1 3 2 1 | 2 22 | (-) 1259 | -0.010075 |
| 8 5 1 5 | 1 4 1 1 | 1 23 | (-) 1269 | -0.005551 |
| 8 5 1 5 | 1 4 2 1 | 2 23 | (-) 1270 | -0.003738 |
| 8 5 1 5 | 1 4 3 1 | 3 23 | (-) 1271 | -0.003679 |
| 7 5 2 5 | 1 1 1 1 | 4 20 | (-) 1239 | -0.003883 |
| 7 5 2 5 | 3 1 1 1 | 6 20 | (-) 1241 | -0.006847 |
| 7 5 2 5 | 1 3 1 1 | 4 22 | (-) 1261 | -0.006431 |
| 6 5 3 5 | 3 2 1 1 | 9 21 | (+) 1255 | 0.005440 |
| 6 5 3 5 | 3 2 1 1 | 9 21 | (-) 1255 | -0.008012 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9892
Printed all single excitations greater than 0.199472
Printed all double excitations greater than 0.002904
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.8434 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0859 %
Double Excitation Contribution (+/-): 0.1047 % / 0.8093 %
||T1||/||T2|| : 10.4115
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 | | -0.698152 |
| 7 2 | 1 1 | 4 | | 0.698152 |
+-----------------------------------------------------------------------------+
| 5 3 2 1 | 1 2 1 2 | 10 4 | (-) 376 | 0.023012 |
| 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | 0.031164 |
| 8 2 2 1 | 1 2 1 2 | 10 4 | (-) 736 | -0.023012 |
| 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | -0.031164 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9889
Printed all single excitations greater than 0.199084
Printed all double excitations greater than 0.019121
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.2181 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.4454 %
Double Excitation Contribution (+/-): 0.3526 % / 98.2021 %
||T1||/||T2|| : 0.1211
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 | | -0.067105 |
| 8 1 | 1 3 | 3 | | 0.099541 |
+-----------------------------------------------------------------------------+
| 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | 0.690058 |
| 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | 0.690059 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.024045
Printed all double excitations greater than 0.198549
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 : -109.2745377659234833
Iter. 1: Coupled cluster CC3 energy : -109.2887435000619121
Iter. 2: Coupled cluster CC3 energy : -109.2873701566429361
Iter. 3: Coupled cluster CC3 energy : -109.2878518111428576
Iter. 4: Coupled cluster CC3 energy : -109.2878820083863758
Iter. 5: Coupled cluster CC3 energy : -109.2878879612654401
Iter. 6: Coupled cluster CC3 energy : -109.2878924900258113
Iter. 7: Coupled cluster CC3 energy : -109.2878937816868046
Iter. 8: Coupled cluster CC3 energy : -109.2878940916514665
Iter. 9: Coupled cluster CC3 energy : -109.2878941080570456
Iter. 10: Coupled cluster CC3 energy : -109.2878941130007746
CC3 energy converged to within 0.10D-07 is -109.287894113001
Final 2-norm of the CC vector function: 1.36583481D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -108.9523427046
Total RSTAR energy: -109.2745377659
Total CC3 energy: -109.2878941130
+--------------------------------------------+
! 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= 0.904207
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6507713849 17.7083901870
2 0.6942243553 18.8908056607
3 0.7224836629 19.6597805357
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.637122728113184
@@ 1 2 -108.593669757675215
@@ 1 3 -108.565410450135047
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.7084 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.6468 %
Double Excitation Contribution : 99.3532 %
||T1||/||T2|| : 0.0807
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 | | -0.022597 |
| 2 2 | 1 1 | 16 | | 0.045899 |
| 2 2 | 2 1 | 17 | | -0.019435 |
| 3 3 | 1 1 | 18 | | 0.045900 |
| 3 3 | 2 1 | 19 | | -0.019435 |
| 5 5 | 1 2 | 26 | | -0.030717 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 19 19 | 1073 | 0.371789 |
| 7 7 3 3 | 1 1 1 1 | 22 22 | 1136 | 0.371788 |
| 6 7 3 2 | 1 1 1 1 | 7 4 | 1923 | 0.785517 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9486
Printed all single excitations greater than 0.016085
Printed all double excitations greater than 0.199352
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.8908 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3521 %
Double Excitation Contribution : 99.6479 %
||T1||/||T2|| : 0.0594
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 | | 0.053414 |
| 5 5 | 4 2 | 29 | | 0.023570 |
+-----------------------------------------------------------------------------+
| 6 6 5 5 | 1 1 2 2 | 16 16 | 632 | 0.219856 |
| 7 7 5 5 | 1 1 2 2 | 16 16 | 803 | -0.219865 |
| 6 6 1 1 | 1 1 3 3 | 7 7 | 1506 | -0.643843 |
| 7 7 1 1 | 1 1 3 3 | 7 7 | 1716 | 0.643871 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9639
Printed all single excitations greater than 0.011867
Printed all double excitations greater than 0.199648
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.6598 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.2458 %
Double Excitation Contribution : 98.7542 %
||T1||/||T2|| : 0.1123
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 | | 0.059449 |
| 5 5 | 1 2 | 26 | | -0.089032 |
+-----------------------------------------------------------------------------+
| 6 6 5 5 | 1 1 2 2 | 16 16 | 632 | -0.221185 |
| 7 7 5 5 | 1 1 2 2 | 16 16 | 803 | -0.221185 |
| 6 6 1 1 | 1 1 3 3 | 7 7 | 1506 | 0.636686 |
| 7 7 1 1 | 1 1 3 3 | 7 7 | 1716 | 0.636684 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9592
Printed all single excitations greater than 0.022323
Printed all double excitations greater than 0.198750
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= 0.722484
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.654974 17.822744
2 0.700441 19.059981
3 0.728265 19.817089
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= 0.728265
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.654853 17.819465
2 0.700257 19.054961
3 0.728092 19.812386
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= 0.728092
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.654857 17.819562
2 0.700262 19.055107
3 0.728097 19.812519
Converged root to diff. -0.000005 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -108.559797405093718
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.8196 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.6624 %
Double Excitation Contribution : 99.3376 %
||T1||/||T2|| : 0.0817
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 | | -0.022474 |
| 2 2 | 1 1 | 16 | | 0.046371 |
| 2 2 | 2 1 | 17 | | -0.019565 |
| 3 3 | 1 1 | 18 | | 0.046371 |
| 3 3 | 2 1 | 19 | | -0.019565 |
| 5 5 | 1 2 | 26 | | -0.031664 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 19 19 | 1073 | 0.371757 |
| 7 7 3 3 | 1 1 1 1 | 22 22 | 1136 | 0.371757 |
| 6 7 3 2 | 1 1 1 1 | 7 4 | 1923 | 0.785391 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9486
Printed all single excitations greater than 0.016278
Printed all double excitations greater than 0.199337
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.0551 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3608 %
Double Excitation Contribution : 99.6392 %
||T1||/||T2|| : 0.0602
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 | | 0.053873 |
| 5 5 | 4 2 | 29 | | 0.024242 |
+-----------------------------------------------------------------------------+
| 6 6 5 5 | 1 1 2 2 | 16 16 | 632 | 0.225205 |
| 7 7 5 5 | 1 1 2 2 | 16 16 | 803 | -0.225205 |
| 6 6 1 1 | 1 1 3 3 | 7 7 | 1506 | -0.642333 |
| 7 7 1 1 | 1 1 3 3 | 7 7 | 1716 | 0.642333 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9644
Printed all single excitations greater than 0.012013
Printed all double excitations greater than 0.199639
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.8125 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.3593 %
Double Excitation Contribution : 98.6407 %
||T1||/||T2|| : 0.1174
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 | | 0.061573 |
| 5 5 | 1 2 | 26 | | -0.093466 |
+-----------------------------------------------------------------------------+
| 6 6 5 5 | 1 1 2 2 | 16 16 | 632 | -0.226519 |
| 7 7 5 5 | 1 1 2 2 | 16 16 | 803 | -0.226519 |
| 6 6 1 1 | 1 1 3 3 | 7 7 | 1506 | 0.635401 |
| 7 7 1 1 | 1 1 3 3 | 7 7 | 1716 | 0.635401 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9605
Printed all single excitations greater than 0.023318
Printed all double excitations greater than 0.198636
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= 0.700262
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.655455 17.835846
2 0.701141 19.079024
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= 0.701141
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.655438 17.835363
2 0.701114 19.078288
Converged root to diff. 0.000027 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -108.586779916488652
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.8354 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.6646 %
Double Excitation Contribution : 99.3354 %
||T1||/||T2|| : 0.0818
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 | | -0.022480 |
| 2 2 | 1 1 | 16 | | 0.046439 |
| 2 2 | 2 1 | 17 | | -0.019580 |
| 3 3 | 1 1 | 18 | | 0.046439 |
| 3 3 | 2 1 | 19 | | -0.019580 |
| 5 5 | 1 2 | 26 | | -0.031776 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 19 19 | 1073 | 0.371739 |
| 7 7 3 3 | 1 1 1 1 | 22 22 | 1136 | 0.371739 |
| 6 7 3 2 | 1 1 1 1 | 7 4 | 1923 | 0.785385 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9486
Printed all single excitations greater than 0.016305
Printed all double excitations greater than 0.199334
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.0783 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3621 %
Double Excitation Contribution : 99.6379 %
||T1||/||T2|| : 0.0603
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 | | 0.053941 |
| 5 5 | 4 2 | 29 | | 0.024335 |
+-----------------------------------------------------------------------------+
| 6 6 5 5 | 1 1 2 2 | 16 16 | 632 | 0.225923 |
| 7 7 5 5 | 1 1 2 2 | 16 16 | 803 | -0.225924 |
| 6 6 1 1 | 1 1 3 3 | 7 7 | 1506 | -0.642109 |
| 7 7 1 1 | 1 1 3 3 | 7 7 | 1716 | 0.642112 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9645
Printed all single excitations greater than 0.012035
Printed all double excitations greater than 0.199638
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.655438
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.656409 17.861805
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.656409
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.656390 17.861283
Converged root to diff. 0.000019 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -108.631504003707960
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.8613 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.6683 %
Double Excitation Contribution : 99.3317 %
||T1||/||T2|| : 0.0820
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 12 | | -0.022452 |
| 2 2 | 1 1 | 16 | | 0.046548 |
| 2 2 | 2 1 | 17 | | -0.019609 |
| 3 3 | 1 1 | 18 | | 0.046548 |
| 3 3 | 2 1 | 19 | | -0.019609 |
| 5 5 | 1 2 | 26 | | -0.032004 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 19 19 | 1073 | 0.371743 |
| 7 7 3 3 | 1 1 1 1 | 22 22 | 1136 | 0.371743 |
| 6 7 3 2 | 1 1 1 1 | 7 4 | 1923 | 0.785341 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9486
Printed all single excitations greater than 0.016350
Printed all double excitations greater than 0.199331
--------------------------
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= 0.916770
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6546890063 17.8149940898
2 0.8315624541 22.6279654342
3 0.8393137591 22.8388891713
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.633205106653236
@@ 1 2 -108.456331658859341
@@ 1 3 -108.448580353912419
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.8150 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2611 %
Double Excitation Contribution (+/-): 0.0566 % / 99.6823 %
||T1||/||T2|| : 0.0512
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 | | 0.034500 |
| 2 2 | 2 1 | 17 | | -0.010490 |
| 3 3 | 1 1 | 18 | | -0.034500 |
| 3 3 | 2 1 | 19 | | 0.010490 |
+-----------------------------------------------------------------------------+
| 6 7 3 2 | 1 1 1 1 | 7 4 | (-) 1923 | 0.975351 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.010220
Printed all double excitations greater than 0.199739
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.6280 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 12.3843 %
Double Excitation Contribution (+/-): 84.2273 % / 3.3884 %
||T1||/||T2|| : 0.3760
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 | | -0.213358 |
| 3 3 | 1 1 | 18 | | -0.213358 |
| 5 5 | 1 2 | 26 | | -0.136549 |
+-----------------------------------------------------------------------------+
| 7 6 3 2 | 1 1 1 1 | 22 19 | (+) 1133 | -0.899307 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9584
Printed all single excitations greater than 0.070383
Printed all double excitations greater than 0.187206
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.8389 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 11.8113 %
Double Excitation Contribution (+/-): 2.7071 % / 85.4816 %
||T1||/||T2|| : 0.3660
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 | | 0.230273 |
| 2 2 | 2 1 | 17 | | -0.077467 |
| 3 3 | 1 1 | 18 | | -0.230273 |
| 3 3 | 2 1 | 19 | | 0.077467 |
+-----------------------------------------------------------------------------+
| 7 6 3 2 | 1 1 1 1 | 22 19 | (-) 1133 | 0.902914 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9661
Printed all single excitations greater than 0.068735
Printed all double excitations greater than 0.187818
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= 0.839314
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.656461 17.863224
2 0.833807 22.689051
3 0.841416 22.896095
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= 0.841416
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.656414 17.861945
2 0.833749 22.687462
3 0.841371 22.894882
Converged root to diff. 0.000045 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -108.446522648580171
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.8619 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2640 %
Double Excitation Contribution (+/-): 0.0566 % / 99.6794 %
||T1||/||T2|| : 0.0515
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 | | 0.034707 |
| 2 2 | 2 1 | 17 | | -0.010495 |
| 3 3 | 1 1 | 18 | | -0.034707 |
| 3 3 | 2 1 | 19 | | 0.010495 |
+-----------------------------------------------------------------------------+
| 6 7 3 2 | 1 1 1 1 | 7 4 | (-) 1923 | 0.975276 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.010277
Printed all double excitations greater than 0.199736
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.6875 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 13.1384 %
Double Excitation Contribution (+/-): 83.4905 % / 3.3711 %
||T1||/||T2|| : 0.3889
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 | | -0.219125 |
| 3 3 | 1 1 | 18 | | -0.219124 |
| 5 5 | 1 2 | 26 | | -0.143472 |
+-----------------------------------------------------------------------------+
| 7 6 3 2 | 1 1 1 1 | 22 19 | (+) 1133 | -0.895323 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9582
Printed all single excitations greater than 0.072494
Printed all double excitations greater than 0.186399
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.8949 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 12.2285 %
Double Excitation Contribution (+/-): 2.6953 % / 85.0763 %
||T1||/||T2|| : 0.3733
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 | | 0.234689 |
| 2 2 | 2 1 | 17 | | -0.077673 |
| 3 3 | 1 1 | 18 | | -0.234690 |
| 3 3 | 2 1 | 19 | | 0.077673 |
+-----------------------------------------------------------------------------+
| 7 6 3 2 | 1 1 1 1 | 22 19 | (-) 1133 | 0.900686 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9662
Printed all single excitations greater than 0.069938
Printed all double excitations greater than 0.187373
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= 0.833749
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.656585 17.866598
2 0.833962 22.693259
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= 0.833962
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.656581 17.866469
2 0.833957 22.693128
Converged root to diff. 0.000005 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -108.453936968181253
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.8665 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2640 %
Double Excitation Contribution (+/-): 0.0566 % / 99.6794 %
||T1||/||T2|| : 0.0515
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 | | 0.034707 |
| 2 2 | 2 1 | 17 | | -0.010495 |
| 3 3 | 1 1 | 18 | | -0.034707 |
| 3 3 | 2 1 | 19 | | 0.010495 |
+-----------------------------------------------------------------------------+
| 6 7 3 2 | 1 1 1 1 | 7 4 | (-) 1923 | 0.975276 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.010277
Printed all double excitations greater than 0.199736
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.6931 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 13.1875 %
Double Excitation Contribution (+/-): 83.4433 % / 3.3693 %
||T1||/||T2|| : 0.3898
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 | | -0.219623 |
| 3 3 | 1 1 | 18 | | -0.219623 |
| 5 5 | 1 2 | 26 | | -0.143579 |
+-----------------------------------------------------------------------------+
| 7 6 3 2 | 1 1 1 1 | 22 19 | (+) 1133 | -0.895064 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9582
Printed all single excitations greater than 0.072629
Printed all double excitations greater than 0.186347
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.656581
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.660332 17.968559
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.660332
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.660257 17.966508
Converged root to diff. 0.000075 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -108.627637085206999
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.9665 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2703 %
Double Excitation Contribution (+/-): 0.0565 % / 99.6732 %
||T1||/||T2|| : 0.0521
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 | | 0.035150 |
| 2 2 | 2 1 | 17 | | -0.010503 |
| 3 3 | 1 1 | 18 | | -0.035150 |
| 3 3 | 2 1 | 19 | | 0.010503 |
+-----------------------------------------------------------------------------+
| 6 7 3 2 | 1 1 1 1 | 7 4 | (-) 1923 | 0.975114 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9765
Printed all single excitations greater than 0.010398
Printed all double excitations greater than 0.199730
*******************************************************************************
--------------------------
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= 0.868510
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4988179106 13.5735258163
2 0.7135433438 19.4165020791
3 0.7775378239 21.1578804652
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.789076202395449
@@ 2 2 -108.574350769183070
@@ 2 3 -108.510356289055068
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.5735 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 73.9072 %
Double Excitation Contribution : 26.0928 %
||T1||/||T2|| : 1.6830
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 | | 0.851581 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.379750 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.195765 |
| 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | 0.195649 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9726
Printed all single excitations greater than 0.171939
Printed all double excitations greater than 0.102162
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.4165 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 15.8109 %
Double Excitation Contribution : 84.1891 %
||T1||/||T2|| : 0.4334
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 | | 0.389415 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | -0.496098 |
| 8 7 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.243647 |
| 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | -0.695641 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9701
Printed all single excitations greater than 0.079526
Printed all double excitations greater than 0.183509
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.1579 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.5232 %
Double Excitation Contribution : 98.4768 %
||T1||/||T2|| : 0.1244
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 | | -0.029286 |
| 2 1 | 1 3 | 5 | | -0.050707 |
| 6 5 | 1 2 | 16 | | 0.104840 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | -0.449649 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.230004 |
| 8 7 1 1 | 1 1 1 3 | 1 7 | 1467 | -0.820476 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9709
Printed all single excitations greater than 0.024684
Printed all double excitations greater than 0.198471
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= 0.777538
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.499334 13.587569
2 0.716407 19.494419
3 0.780339 21.234117
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= 0.780339
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.499318 13.587143
2 0.716328 19.492272
3 0.780256 21.231844
Converged root to diff. 0.000084 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -108.507638188625165
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.5871 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 74.3427 %
Double Excitation Contribution : 25.6573 %
||T1||/||T2|| : 1.7022
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 | | 0.854126 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.376260 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.193968 |
| 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | 0.193454 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9727
Printed all single excitations greater than 0.172444
Printed all double excitations greater than 0.101306
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.4923 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 15.4726 %
Double Excitation Contribution : 84.5274 %
||T1||/||T2|| : 0.4278
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 | | 0.384988 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | -0.500042 |
| 8 7 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.242588 |
| 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | -0.695288 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9698
Printed all single excitations greater than 0.078670
Printed all double excitations greater than 0.183878
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.2318 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.5335 %
Double Excitation Contribution : 98.4665 %
||T1||/||T2|| : 0.1248
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 | | -0.030033 |
| 2 1 | 1 3 | 5 | | -0.051572 |
| 6 5 | 1 2 | 16 | | 0.104647 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | -0.450063 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.229255 |
| 8 7 1 1 | 1 1 1 3 | 1 7 | 1467 | -0.820227 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9708
Printed all single excitations greater than 0.024767
Printed all double excitations greater than 0.198461
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= 0.716328
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.499664 13.596537
2 0.718234 19.544134
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= 0.718234
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.499654 13.596264
2 0.718186 19.542845
Converged root to diff. 0.000047 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -108.569707770167284
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.5963 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 74.6257 %
Double Excitation Contribution : 25.3743 %
||T1||/||T2|| : 1.7149
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 | | 0.855775 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.373969 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.192845 |
| 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | 0.191964 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9727
Printed all single excitations greater than 0.172772
Printed all double excitations greater than 0.100746
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.5428 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 15.2561 %
Double Excitation Contribution : 84.7439 %
||T1||/||T2|| : 0.4243
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 | | 0.382116 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | -0.502542 |
| 8 7 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.241895 |
| 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | -0.695058 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9696
Printed all single excitations greater than 0.078118
Printed all double excitations greater than 0.184113
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.499654
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.500731 13.625579
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.500731
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.500726 13.625449
Converged root to diff. 0.000005 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -108.787168045515145
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.6254 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 75.4914 %
Double Excitation Contribution : 24.5086 %
||T1||/||T2|| : 1.7550
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 | | 0.860799 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.366884 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.189363 |
| 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | 0.187336 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9729
Printed all single excitations greater than 0.173772
Printed all double excitations greater than 0.099012
*******************************************************************************
--------------------------
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= 0.794735
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4187900886 11.3958580030
2 0.6337563354 17.2453871373
3 0.6920043911 18.8303973620
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.869104024443828
@@ 2 2 -108.654137777627724
@@ 2 3 -108.595889721872794
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.3959 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9547 %
Double Excitation Contribution (+/-): 0.2887 % / 2.7565 %
||T1||/||T2|| : 5.6425
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 | | 0.975088 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.051113 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | 0.041407 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.110317 |
| 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | -0.062738 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.196931
Printed all double excitations greater than 0.034901
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.2454 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.7080 %
Double Excitation Contribution (+/-): 21.3316 % / 76.9605 %
||T1||/||T2|| : 0.1318
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 | | 0.030302 |
| 2 1 | 1 3 | 5 | | 0.096472 |
| 2 1 | 2 3 | 6 | | -0.036969 |
| 4 3 | 1 1 | 12 | | 0.030302 |
| 6 5 | 1 2 | 16 | | 0.063506 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.586262 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | -0.450738 |
| 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | 0.604515 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9638
Printed all single excitations greater than 0.026138
Printed all double excitations greater than 0.198285
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.8304 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.7199 %
Double Excitation Contribution (+/-): 35.6974 % / 57.5827 %
||T1||/||T2|| : 0.2684
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 | | 0.255428 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | 0.584123 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | 0.527197 |
| 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | 0.517860 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9760
Printed all single excitations greater than 0.051845
Printed all double excitations greater than 0.193163
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= 0.692004
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.418959 11.400462
2 0.636889 17.330620
3 0.695700 18.930957
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= 0.695700
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.418964 11.400592
2 0.636781 17.327704
3 0.695572 18.927475
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= 0.695572
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.418964 11.400587
2 0.636785 17.327805
3 0.695576 18.927596
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 -108.592317726465978
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.4006 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0013 %
Double Excitation Contribution (+/-): 0.2863 % / 2.7125 %
||T1||/||T2|| : 5.6875
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 | | 0.975333 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.050767 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | 0.041153 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.109148 |
| 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | -0.061935 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.196978
Printed all double excitations greater than 0.034634
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.3278 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.7322 %
Double Excitation Contribution (+/-): 21.0309 % / 77.2369 %
||T1||/||T2|| : 0.1328
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 | | 0.030414 |
| 2 1 | 1 3 | 5 | | 0.097523 |
| 2 1 | 2 3 | 6 | | -0.037008 |
| 4 3 | 1 1 | 12 | | 0.030414 |
| 6 5 | 1 2 | 16 | | 0.063604 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.585942 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | -0.447473 |
| 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | 0.607664 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9642
Printed all single excitations greater than 0.026322
Printed all double excitations greater than 0.198260
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.9276 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.5248 %
Double Excitation Contribution (+/-): 35.9234 % / 57.5518 %
||T1||/||T2|| : 0.2642
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 | | 0.251661 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | 0.585848 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | 0.529854 |
| 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | 0.514742 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9758
Printed all single excitations greater than 0.051087
Printed all double excitations greater than 0.193365
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= 0.636785
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.419049 11.402913
2 0.638481 17.373945
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= 0.638481
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.419052 11.402992
2 0.638433 17.372659
Converged root to diff. 0.000047 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -108.649460622183241
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.4030 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0250 %
Double Excitation Contribution (+/-): 0.2852 % / 2.6898 %
||T1||/||T2|| : 5.7108
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 | | 0.975459 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.050615 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | 0.041048 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.108535 |
| 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | -0.061501 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9856
Printed all single excitations greater than 0.197003
Printed all double excitations greater than 0.034496
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.3727 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.7438 %
Double Excitation Contribution (+/-): 20.8705 % / 77.3856 %
||T1||/||T2|| : 0.1332
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 | | 0.030467 |
| 2 1 | 1 3 | 5 | | 0.098057 |
| 2 1 | 2 3 | 6 | | -0.037036 |
| 4 3 | 1 1 | 12 | | 0.030467 |
| 6 5 | 1 2 | 16 | | 0.063591 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.585826 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | -0.445722 |
| 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | 0.609304 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9644
Printed all single excitations greater than 0.026411
Printed all double excitations greater than 0.198248
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.419052
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.419395 11.412331
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.419395
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.419396 11.412343
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 -108.868498197042186
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.4123 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1062 %
Double Excitation Contribution (+/-): 0.2808 % / 2.6130 %
||T1||/||T2|| : 5.7928
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 | | 0.975885 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.050007 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | 0.040602 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.106462 |
| 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | -0.060054 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9856
Printed all single excitations greater than 0.197085
Printed all double excitations greater than 0.034023
*******************************************************************************
--------------------------
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= 0.868510
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4988179106 13.5735258163
2 0.7135433438 19.4165020791
3 0.7775378239 21.1578804652
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.789076202395449
@@ 3 2 -108.574350769183070
@@ 3 3 -108.510356289055053
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.5735 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 73.9072 %
Double Excitation Contribution : 26.0928 %
||T1||/||T2|| : 1.6830
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 | | 0.851581 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.195765 |
| 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.379750 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.195649 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9726
Printed all single excitations greater than 0.171939
Printed all double excitations greater than 0.102162
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.4165 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 15.8109 %
Double Excitation Contribution : 84.1891 %
||T1||/||T2|| : 0.4334
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 | | 0.389415 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | -0.496098 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | -0.695641 |
| 7 5 2 2 | 3 3 1 1 | 6 12 | 1527 | 0.243647 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9701
Printed all single excitations greater than 0.079526
Printed all double excitations greater than 0.183509
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.1579 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.5232 %
Double Excitation Contribution : 98.4768 %
||T1||/||T2|| : 0.1244
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 | | -0.029286 |
| 3 1 | 1 3 | 5 | | -0.050707 |
| 7 5 | 1 2 | 16 | | 0.104840 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.230004 |
| 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | -0.449649 |
| 7 5 2 2 | 3 3 1 1 | 6 12 | 1527 | -0.820476 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9709
Printed all single excitations greater than 0.024684
Printed all double excitations greater than 0.198471
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= 0.777538
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.499334 13.587569
2 0.716407 19.494419
3 0.780339 21.234117
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= 0.780339
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.499318 13.587143
2 0.716328 19.492272
3 0.780256 21.231844
Converged root to diff. 0.000084 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -108.507638188625151
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.5871 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 74.3427 %
Double Excitation Contribution : 25.6573 %
||T1||/||T2|| : 1.7022
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 | | 0.854126 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.193968 |
| 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.376260 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.193454 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9727
Printed all single excitations greater than 0.172444
Printed all double excitations greater than 0.101306
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.4923 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 15.4726 %
Double Excitation Contribution : 84.5274 %
||T1||/||T2|| : 0.4278
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 | | 0.384988 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | -0.500042 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | -0.695288 |
| 7 5 2 2 | 3 3 1 1 | 6 12 | 1527 | 0.242588 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9698
Printed all single excitations greater than 0.078670
Printed all double excitations greater than 0.183878
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.2318 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.5335 %
Double Excitation Contribution : 98.4665 %
||T1||/||T2|| : 0.1248
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 | | -0.030033 |
| 3 1 | 1 3 | 5 | | -0.051572 |
| 7 5 | 1 2 | 16 | | 0.104647 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.229255 |
| 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | -0.450063 |
| 7 5 2 2 | 3 3 1 1 | 6 12 | 1527 | -0.820227 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9708
Printed all single excitations greater than 0.024767
Printed all double excitations greater than 0.198461
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= 0.716328
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.499664 13.596537
2 0.718234 19.544134
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= 0.718234
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.499654 13.596264
2 0.718186 19.542845
Converged root to diff. 0.000047 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -108.569707770167284
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.5963 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 74.6257 %
Double Excitation Contribution : 25.3743 %
||T1||/||T2|| : 1.7149
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 | | 0.855775 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.192845 |
| 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.373969 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.191964 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9727
Printed all single excitations greater than 0.172772
Printed all double excitations greater than 0.100746
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.5428 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 15.2561 %
Double Excitation Contribution : 84.7439 %
||T1||/||T2|| : 0.4243
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 | | 0.382116 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | -0.502542 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | -0.695058 |
| 7 5 2 2 | 3 3 1 1 | 6 12 | 1527 | 0.241895 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9696
Printed all single excitations greater than 0.078118
Printed all double excitations greater than 0.184113
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.499654
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.500731 13.625579
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.500731
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.500726 13.625449
Converged root to diff. 0.000005 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -108.787168045515145
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.6254 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 75.4914 %
Double Excitation Contribution : 24.5086 %
||T1||/||T2|| : 1.7550
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 | | 0.860799 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.189363 |
| 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.366884 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.187336 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9729
Printed all single excitations greater than 0.173772
Printed all double excitations greater than 0.099012
*******************************************************************************
--------------------------
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= 0.794735
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4187900886 11.3958580030
2 0.6337563354 17.2453871373
3 0.6920043911 18.8303973620
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.869104024443828
@@ 3 2 -108.654137777627724
@@ 3 3 -108.595889721872794
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.3959 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9547 %
Double Excitation Contribution (+/-): 0.2887 % / 2.7565 %
||T1||/||T2|| : 5.6425
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 | | 0.975088 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.110317 |
| 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.051113 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | -0.041407 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | -0.062738 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.196931
Printed all double excitations greater than 0.034901
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.2454 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.7080 %
Double Excitation Contribution (+/-): 21.3316 % / 76.9605 %
||T1||/||T2|| : 0.1318
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 | | -0.030302 |
| 3 1 | 1 3 | 5 | | 0.096472 |
| 3 1 | 2 3 | 6 | | -0.036969 |
| 4 2 | 1 1 | 7 | | 0.030302 |
| 7 5 | 1 2 | 16 | | 0.063506 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.586262 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | 0.450738 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | 0.604515 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9638
Printed all single excitations greater than 0.026138
Printed all double excitations greater than 0.198285
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.8304 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.7199 %
Double Excitation Contribution (+/-): 35.6974 % / 57.5827 %
||T1||/||T2|| : 0.2684
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 | | 0.255428 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | 0.527197 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | -0.584123 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | 0.517860 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9760
Printed all single excitations greater than 0.051845
Printed all double excitations greater than 0.193163
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= 0.692004
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.418959 11.400462
2 0.636889 17.330620
3 0.695700 18.930957
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= 0.695700
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.418964 11.400592
2 0.636781 17.327704
3 0.695572 18.927475
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= 0.695572
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.418964 11.400587
2 0.636785 17.327805
3 0.695576 18.927596
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 -108.592317726465993
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.4006 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0013 %
Double Excitation Contribution (+/-): 0.2863 % / 2.7125 %
||T1||/||T2|| : 5.6875
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 | | 0.975333 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.109148 |
| 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.050767 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | -0.041153 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | -0.061935 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.196978
Printed all double excitations greater than 0.034634
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.3278 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.7322 %
Double Excitation Contribution (+/-): 21.0309 % / 77.2369 %
||T1||/||T2|| : 0.1328
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 | | -0.030414 |
| 3 1 | 1 3 | 5 | | 0.097523 |
| 3 1 | 2 3 | 6 | | -0.037008 |
| 4 2 | 1 1 | 7 | | 0.030414 |
| 7 5 | 1 2 | 16 | | 0.063604 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.585942 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | 0.447473 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | 0.607664 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9642
Printed all single excitations greater than 0.026322
Printed all double excitations greater than 0.198260
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.9276 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.5248 %
Double Excitation Contribution (+/-): 35.9234 % / 57.5518 %
||T1||/||T2|| : 0.2642
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 | | 0.251661 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | 0.529854 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | -0.585848 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | 0.514742 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9758
Printed all single excitations greater than 0.051087
Printed all double excitations greater than 0.193365
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= 0.636785
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.419049 11.402913
2 0.638481 17.373945
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= 0.638481
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.419052 11.402992
2 0.638433 17.372659
Converged root to diff. 0.000047 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -108.649460622183241
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.4030 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0250 %
Double Excitation Contribution (+/-): 0.2852 % / 2.6898 %
||T1||/||T2|| : 5.7108
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 | | 0.975459 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.108535 |
| 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.050615 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | -0.041048 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | -0.061501 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9856
Printed all single excitations greater than 0.197003
Printed all double excitations greater than 0.034496
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.3727 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.7438 %
Double Excitation Contribution (+/-): 20.8705 % / 77.3856 %
||T1||/||T2|| : 0.1332
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 | | -0.030467 |
| 3 1 | 1 3 | 5 | | 0.098057 |
| 3 1 | 2 3 | 6 | | -0.037036 |
| 4 2 | 1 1 | 7 | | 0.030467 |
| 7 5 | 1 2 | 16 | | 0.063591 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.585826 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | 0.445722 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | 0.609304 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9644
Printed all single excitations greater than 0.026411
Printed all double excitations greater than 0.198248
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.419052
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.419395 11.412331
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.419395
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.419396 11.412343
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 -108.868498197042200
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.4123 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1062 %
Double Excitation Contribution (+/-): 0.2808 % / 2.6130 %
||T1||/||T2|| : 5.7928
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 | | 0.975885 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.106462 |
| 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.050007 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | -0.040602 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | -0.060054 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9856
Printed all single excitations greater than 0.197085
Printed all double excitations greater than 0.034023
*******************************************************************************
--------------------------
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= 0.879398
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6951290813 18.9154245075
2 0.7306113354 19.8809457544
3 0.8005523424 21.7841373699
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.592765031672513
@@ 4 2 -108.557282777649547
@@ 4 3 -108.487341770574716
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.9154 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1825 %
Double Excitation Contribution : 99.8175 %
||T1||/||T2|| : 0.0428
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 3 | | 0.038433 |
| 8 5 | 1 2 | 9 | | -0.017012 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 2 2 | 16 16 | 286 | 0.317191 |
| 7 6 1 1 | 1 1 3 3 | 7 7 | 730 | -0.925031 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.008544
Printed all double excitations greater than 0.199817
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.8809 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 | -0.490471 |
| 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | 0.490471 |
| 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | 0.490471 |
| 7 6 2 2 | 3 3 1 1 | 6 21 | 1229 | -0.490471 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9809
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 : 21.7841 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0122 %
Double Excitation Contribution : 99.9878 %
||T1||/||T2|| : 0.0111
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 | | 0.003263 |
| 3 2 | 1 1 | 4 | | 0.003263 |
| 8 5 | 1 2 | 9 | | -0.009768 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 6 3 2 | 3 12 | 1127 | 0.438678 |
| 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | -0.522009 |
| 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | 0.438677 |
| 7 6 2 2 | 3 3 1 1 | 6 21 | 1229 | -0.522009 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9644
Printed all single excitations greater than 0.002213
Printed all double excitations greater than 0.199988
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= 0.800552
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.697882 18.990346
2 0.732247 19.925457
3 0.802760 21.844212
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= 0.802760
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.697808 18.988314
2 0.732202 19.924236
3 0.802700 21.842584
Converged root to diff. 0.000060 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -108.485193904082550
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.9883 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1846 %
Double Excitation Contribution : 99.8154 %
||T1||/||T2|| : 0.0430
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 | | 0.038585 |
| 8 5 | 1 2 | 9 | | -0.017235 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 2 2 | 16 16 | 286 | 0.320725 |
| 7 6 1 1 | 1 1 3 3 | 7 7 | 730 | -0.924076 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9791
Printed all single excitations greater than 0.008593
Printed all double excitations greater than 0.199815
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.9242 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 | -0.490446 |
| 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | 0.490446 |
| 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | 0.490446 |
| 7 6 2 2 | 3 3 1 1 | 6 21 | 1229 | -0.490446 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9809
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 : 21.8426 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0129 %
Double Excitation Contribution : 99.9871 %
||T1||/||T2|| : 0.0114
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 | | 0.004028 |
| 3 2 | 1 1 | 4 | | 0.004028 |
| 8 5 | 1 2 | 9 | | -0.009458 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 6 3 2 | 3 12 | 1127 | 0.442478 |
| 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | -0.519780 |
| 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | 0.442479 |
| 7 6 2 2 | 3 3 1 1 | 6 21 | 1229 | -0.519779 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9654
Printed all single excitations greater than 0.002270
Printed all double excitations greater than 0.199987
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= 0.732202
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.700131 19.051539
2 0.733606 19.962429
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= 0.733606
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.700086 19.050312
2 0.733578 19.961683
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 -108.554315745775270
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.0503 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1863 %
Double Excitation Contribution : 99.8137 %
||T1||/||T2|| : 0.0432
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 | | 0.038716 |
| 8 5 | 1 2 | 9 | | -0.017412 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 2 2 | 16 16 | 286 | 0.323538 |
| 7 6 1 1 | 1 1 3 3 | 7 7 | 730 | -0.923311 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9793
Printed all single excitations greater than 0.008633
Printed all double excitations greater than 0.199814
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.9617 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 | -0.490429 |
| 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | 0.490429 |
| 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | 0.490429 |
| 7 6 2 2 | 3 3 1 1 | 6 21 | 1229 | -0.490429 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9809
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= 0.700086
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.701147 19.079192
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.701147
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.701114 19.078287
Converged root to diff. 0.000033 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -108.586779952672970
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.0783 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1871 %
Double Excitation Contribution : 99.8129 %
||T1||/||T2|| : 0.0433
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 | | 0.038773 |
| 8 5 | 1 2 | 9 | | -0.017492 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 2 2 | 16 16 | 286 | 0.324766 |
| 7 6 1 1 | 1 1 3 3 | 7 7 | 730 | -0.922968 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9794
Printed all single excitations greater than 0.008651
Printed all double excitations greater than 0.199813
*******************************************************************************
--------------------------
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= 0.784842
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6576589628 17.8958107167
2 0.6659331204 18.1209619963
3 0.7124217869 19.3859829619
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.630235150170634
@@ 4 2 -108.621960992640524
@@ 4 3 -108.575472326136719
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.8958 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2660 %
Double Excitation Contribution (+/-): 0.0566 % / 99.6775 %
||T1||/||T2|| : 0.0516
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 | | 0.034844 |
| 2 3 | 2 1 | 7 | | -0.010500 |
| 3 2 | 1 1 | 4 | | 0.034844 |
| 3 2 | 2 1 | 5 | | -0.010500 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | -0.498873 |
| 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | 0.476352 |
| 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | -0.498873 |
| 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | 0.476352 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.010315
Printed all double excitations greater than 0.199734
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.1210 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0100 %
Double Excitation Contribution (+/-): 0.5128 % / 99.4771 %
||T1||/||T2|| : 0.0100
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 | | -0.007086 |
| 3 2 | 1 1 | 4 | | 0.007086 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 2 2 | 16 16 | (-) 286 | 0.300987 |
| 7 6 1 1 | 1 1 3 3 | 7 7 | (-) 730 | -0.911472 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9599
Printed all single excitations greater than 0.002004
Printed all double excitations greater than 0.199990
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.3860 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.8195 %
Double Excitation Contribution (+/-): 0.2037 % / 98.9768 %
||T1||/||T2|| : 0.0909
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 | | 0.060380 |
| 2 3 | 2 1 | 7 | | -0.021250 |
| 3 2 | 1 1 | 4 | | -0.060380 |
| 3 2 | 2 1 | 5 | | 0.021250 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | 0.492229 |
| 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | -0.460309 |
| 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | -0.492229 |
| 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | 0.460309 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9574
Printed all single excitations greater than 0.018105
Printed all double excitations greater than 0.199179
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= 0.712422
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.659192 17.937523
2 0.668435 18.189041
3 0.714163 19.433359
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= 0.714163
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.659156 17.936541
2 0.668376 18.187447
3 0.714122 19.432260
Converged root to diff. 0.000040 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -108.573771687394711
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.9365 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2678 %
Double Excitation Contribution (+/-): 0.0565 % / 99.6756 %
||T1||/||T2|| : 0.0518
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 | | 0.034976 |
| 2 3 | 2 1 | 7 | | -0.010499 |
| 3 2 | 1 1 | 4 | | 0.034976 |
| 3 2 | 2 1 | 5 | | -0.010499 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | -0.498846 |
| 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | 0.476317 |
| 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | -0.498846 |
| 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | 0.476317 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.010351
Printed all double excitations greater than 0.199732
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.1874 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0095 %
Double Excitation Contribution (+/-): 0.5163 % / 99.4742 %
||T1||/||T2|| : 0.0097
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | -0.006884 |
| 3 2 | 1 1 | 4 | | 0.006884 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 2 2 | 16 16 | (-) 286 | 0.304310 |
| 7 6 1 1 | 1 1 3 3 | 7 7 | (-) 730 | -0.911176 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9607
Printed all single excitations greater than 0.001947
Printed all double excitations greater than 0.199991
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.4323 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.8338 %
Double Excitation Contribution (+/-): 0.2013 % / 98.9649 %
||T1||/||T2|| : 0.0917
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 | | 0.060931 |
| 2 3 | 2 1 | 7 | | -0.021361 |
| 3 2 | 1 1 | 4 | | -0.060931 |
| 3 2 | 2 1 | 5 | | 0.021361 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | 0.493138 |
| 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | -0.460295 |
| 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | -0.493138 |
| 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | 0.460295 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9584
Printed all single excitations greater than 0.018262
Printed all double excitations greater than 0.199164
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= 0.668376
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.660094 17.962072
2 0.669889 18.228599
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= 0.669889
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.660063 17.961240
2 0.669839 18.227256
Converged root to diff. 0.000049 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -108.618054752254167
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.9612 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2695 %
Double Excitation Contribution (+/-): 0.0565 % / 99.6740 %
||T1||/||T2|| : 0.0520
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 | | 0.035093 |
| 2 3 | 2 1 | 7 | | -0.010501 |
| 3 2 | 1 1 | 4 | | 0.035093 |
| 3 2 | 2 1 | 5 | | -0.010501 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | -0.498837 |
| 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | 0.476287 |
| 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | -0.498837 |
| 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | 0.476287 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.010383
Printed all double excitations greater than 0.199730
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.2273 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0092 %
Double Excitation Contribution (+/-): 0.5184 % / 99.4725 %
||T1||/||T2|| : 0.0096
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | -0.006767 |
| 3 2 | 1 1 | 4 | | 0.006767 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 2 2 | 16 16 | (-) 286 | 0.306185 |
| 7 6 1 1 | 1 1 3 3 | 7 7 | (-) 730 | -0.911027 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9612
Printed all single excitations greater than 0.001914
Printed all double excitations greater than 0.199991
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.660063
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.660262 17.966632
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.660262
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.660258 17.966523
Converged root to diff. 0.000004 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -108.627636515747398
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.9665 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2695 %
Double Excitation Contribution (+/-): 0.0565 % / 99.6740 %
||T1||/||T2|| : 0.0520
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 | | 0.035093 |
| 2 3 | 2 1 | 7 | | -0.010501 |
| 3 2 | 1 1 | 4 | | 0.035093 |
| 3 2 | 2 1 | 5 | | -0.010501 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | -0.498837 |
| 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | 0.476287 |
| 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | -0.498837 |
| 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | 0.476287 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.010383
Printed all double excitations greater than 0.199730
*******************************************************************************
--------------------------
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= 0.814447
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3790316121 10.3139748246
2 0.5777735839 15.7220189780
3 0.8095725861 22.0295906868
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -108.908862500899673
@@ 5 2 -108.710120529094368
@@ 5 3 -108.478321526879341
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3140 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3517 %
Double Excitation Contribution : 3.6483 %
||T1||/||T2|| : 5.1391
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 | | -0.690067 |
| 7 3 | 1 1 | 22 | | 0.690067 |
+-----------------------------------------------------------------------------+
| 1 3 5 3 | 3 1 1 1 | 27 18 | 605 | -0.039286 |
| 6 5 2 5 | 2 2 1 1 | 20 21 | 700 | 0.039286 |
| 5 2 2 1 | 1 2 1 2 | 10 4 | 1124 | -0.049606 |
| 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | -0.074947 |
| 8 3 2 1 | 1 2 1 2 | 10 4 | 1484 | 0.049606 |
| 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | 0.074947 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9857
Printed all single excitations greater than 0.196318
Printed all double excitations greater than 0.038201
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.7220 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8068 %
Double Excitation Contribution : 3.1932 %
||T1||/||T2|| : 5.5060
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 | | 0.666808 |
| 7 3 | 1 1 | 22 | | 0.666808 |
+-----------------------------------------------------------------------------+
| 5 2 2 1 | 1 2 1 2 | 10 4 | 1124 | 0.053508 |
| 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | 0.057481 |
| 8 3 2 1 | 1 2 1 2 | 10 4 | 1484 | 0.053508 |
| 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | 0.057481 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9495
Printed all single excitations greater than 0.196781
Printed all double excitations greater than 0.035739
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.0296 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5846 %
Double Excitation Contribution : 8.4154 %
||T1||/||T2|| : 3.2989
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 | | 0.943991 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 4 2 2 3 | 10 12 | 384 | -0.084689 |
| 6 1 2 1 | 3 3 1 3 | 21 13 | 429 | -0.064271 |
| 5 3 1 3 | 6 1 1 1 | 6 18 | 584 | 0.104191 |
| 1 5 5 5 | 2 1 2 1 | 31 20 | 677 | 0.104191 |
| 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | 0.092611 |
| 2 1 5 2 | 2 3 1 1 | 18 9 | 1232 | 0.059849 |
| 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | 0.092611 |
| 5 1 3 3 | 6 3 1 1 | 16 10 | 1610 | 0.059849 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9739
Printed all single excitations greater than 0.191400
Printed all double excitations greater than 0.058019
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= 0.809573
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.379069 10.314982
2 0.577873 15.724726
3 0.809583 22.029882
Converged root to diff. -0.000011 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -108.478310806435715
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3150 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3523 %
Double Excitation Contribution : 3.6477 %
||T1||/||T2|| : 5.1395
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 | | -0.690068 |
| 7 3 | 1 1 | 22 | | 0.690068 |
+-----------------------------------------------------------------------------+
| 1 3 5 3 | 3 1 1 1 | 27 18 | 605 | -0.039285 |
| 6 5 2 5 | 2 2 1 1 | 20 21 | 700 | 0.039285 |
| 5 2 2 1 | 1 2 1 2 | 10 4 | 1124 | -0.049599 |
| 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | -0.074927 |
| 8 3 2 1 | 1 2 1 2 | 10 4 | 1484 | 0.049599 |
| 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | 0.074927 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9857
Printed all single excitations greater than 0.196318
Printed all double excitations greater than 0.038198
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.7247 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8069 %
Double Excitation Contribution : 3.1931 %
||T1||/||T2|| : 5.5061
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 | | 0.666793 |
| 7 3 | 1 1 | 22 | | 0.666793 |
+-----------------------------------------------------------------------------+
| 5 2 2 1 | 1 2 1 2 | 10 4 | 1124 | 0.053506 |
| 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | 0.057464 |
| 8 3 2 1 | 1 2 1 2 | 10 4 | 1484 | 0.053506 |
| 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | 0.057464 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9495
Printed all single excitations greater than 0.196781
Printed all double excitations greater than 0.035738
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.0299 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5880 %
Double Excitation Contribution : 8.4120 %
||T1||/||T2|| : 3.2997
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 | | 0.944006 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 4 2 2 3 | 10 12 | 384 | -0.084675 |
| 6 1 2 1 | 3 3 1 3 | 21 13 | 429 | -0.064263 |
| 5 3 1 3 | 6 1 1 1 | 6 18 | 584 | 0.104164 |
| 1 5 5 5 | 2 1 2 1 | 31 20 | 677 | 0.104164 |
| 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | 0.092576 |
| 2 1 5 2 | 2 3 1 1 | 18 9 | 1232 | 0.059842 |
| 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | 0.092576 |
| 5 1 3 3 | 6 3 1 1 | 16 10 | 1610 | 0.059842 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9739
Printed all single excitations greater than 0.191403
Printed all double excitations greater than 0.058007
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= 0.577873
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.380667 10.358466
2 0.582052 15.838441
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= 0.582052
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.380641 10.357778
2 0.581989 15.836714
Converged root to diff. 0.000063 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -108.705905566487516
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3578 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3968 %
Double Excitation Contribution : 3.6032 %
||T1||/||T2|| : 5.1724
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 | | -0.690189 |
| 7 3 | 1 1 | 22 | | 0.690189 |
+-----------------------------------------------------------------------------+
| 1 3 5 3 | 3 1 1 1 | 27 18 | 605 | -0.039235 |
| 6 5 2 5 | 2 2 1 1 | 20 21 | 700 | 0.039235 |
| 5 2 2 1 | 1 2 1 2 | 10 4 | 1124 | -0.049289 |
| 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | -0.073500 |
| 8 3 2 1 | 1 2 1 2 | 10 4 | 1484 | 0.049289 |
| 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | 0.073500 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9856
Printed all single excitations greater than 0.196364
Printed all double excitations greater than 0.037964
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.8367 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8255 %
Double Excitation Contribution : 3.1745 %
||T1||/||T2|| : 5.5228
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 | | 0.666157 |
| 7 3 | 1 1 | 22 | | 0.666157 |
+-----------------------------------------------------------------------------+
| 5 2 2 1 | 1 2 1 2 | 10 4 | 1124 | 0.053332 |
| 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | 0.056408 |
| 8 3 2 1 | 1 2 1 2 | 10 4 | 1484 | 0.053332 |
| 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | 0.056408 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9485
Printed all single excitations greater than 0.196800
Printed all double excitations greater than 0.035634
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.380641
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.381802 10.389348
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.381802
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.381796 10.389185
Converged root to diff. 0.000006 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -108.906098583194279
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3892 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4276 %
Double Excitation Contribution : 3.5724 %
||T1||/||T2|| : 5.1954
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 | | -0.690272 |
| 7 3 | 1 1 | 22 | | 0.690272 |
+-----------------------------------------------------------------------------+
| 1 3 5 3 | 3 1 1 1 | 27 18 | 605 | -0.039190 |
| 6 5 2 5 | 2 2 1 1 | 20 21 | 700 | 0.039190 |
| 5 2 2 1 | 1 2 1 2 | 10 4 | 1124 | -0.049070 |
| 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | -0.072514 |
| 8 3 2 1 | 1 2 1 2 | 10 4 | 1484 | 0.049070 |
| 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | 0.072514 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9856
Printed all single excitations greater than 0.196395
Printed all double excitations greater than 0.037802
*******************************************************************************
--------------------------
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= 0.753597
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2749216712 7.4809992226
2 0.3233534958 8.7988962111
3 0.7421455667 20.1948081557
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -109.012972441803512
@@ 5 2 -108.964540617156004
@@ 5 3 -108.545748546282326
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4810 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4802 %
Double Excitation Contribution (+/-): 0.1318 % / 0.3880 %
||T1||/||T2|| : 13.8337
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 | | 0.696358 |
| 7 3 | 1 1 | 22 | | 0.696358 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 5 3 2 3 | 11 13 | (-) 419 | -0.006096 |
| 5 1 1 1 | 6 3 2 3 | 12 13 | (-) 420 | 0.005656 |
| 5 1 1 1 | 1 3 3 3 | 13 13 | (-) 421 | -0.006096 |
| 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 422 | 0.005656 |
| 1 1 5 1 | 3 1 2 2 | 32 6 | (-) 202 | -0.003922 |
| 1 1 5 1 | 5 1 2 2 | 34 6 | (-) 204 | -0.003922 |
| 1 1 5 1 | 2 3 1 2 | 26 8 | (-) 264 | -0.003753 |
| 1 1 5 1 | 4 3 1 2 | 28 8 | (-) 266 | -0.003753 |
| 6 2 2 2 | 2 2 1 1 | 20 17 | (+) 564 | -0.003752 |
| 7 2 3 2 | 1 2 1 1 | 22 17 | (+) 566 | -0.002998 |
| 1 2 5 2 | 1 2 1 1 | 25 17 | (-) 569 | -0.004652 |
| 1 2 5 2 | 1 2 2 1 | 30 17 | (-) 574 | 0.010433 |
| 1 2 5 2 | 3 2 2 1 | 32 17 | (-) 576 | 0.008462 |
| 1 2 5 2 | 4 2 2 1 | 33 17 | (-) 577 | -0.002953 |
| 5 3 1 3 | 1 1 2 1 | 7 18 | (-) 585 | -0.003364 |
| 5 3 1 3 | 5 1 3 1 | 17 18 | (-) 595 | -0.002990 |
| 5 3 1 3 | 3 2 1 1 | 3 19 | (-) 615 | -0.006008 |
| 5 3 1 3 | 4 2 1 1 | 4 19 | (-) 616 | -0.003484 |
| 5 3 1 3 | 5 2 1 1 | 5 19 | (-) 617 | -0.003629 |
| 7 3 3 3 | 2 1 1 1 | 23 18 | (+) 601 | 0.005754 |
| 7 3 3 3 | 2 1 1 1 | 23 18 | (-) 601 | -0.008215 |
| 5 5 1 5 | 5 1 2 1 | 11 20 | (+) 657 | -0.003752 |
| 5 5 1 5 | 1 1 3 1 | 13 20 | (+) 659 | 0.002998 |
| 5 5 1 5 | 4 1 3 1 | 16 20 | (-) 662 | -0.004652 |
| 5 5 1 5 | 2 2 2 1 | 8 21 | (-) 688 | -0.002990 |
| 5 5 1 5 | 2 2 3 1 | 14 21 | (+) 694 | 0.005754 |
| 5 5 1 5 | 2 2 3 1 | 14 21 | (-) 694 | -0.008215 |
| 5 5 1 5 | 6 2 3 1 | 18 21 | (+) 698 | 0.011264 |
| 6 5 2 5 | 3 1 1 1 | 21 20 | (+) 667 | 0.003965 |
| 6 5 2 5 | 3 1 1 1 | 21 20 | (-) 667 | 0.008462 |
| 7 5 3 5 | 1 1 1 1 | 22 20 | (+) 668 | -0.009836 |
| 7 5 3 5 | 1 1 1 1 | 22 20 | (-) 668 | -0.002953 |
| 7 5 3 5 | 2 1 1 1 | 23 20 | (-) 669 | 0.010433 |
| 1 5 5 5 | 3 1 2 1 | 32 20 | (-) 678 | -0.003364 |
| 1 5 5 5 | 4 2 1 1 | 28 21 | (-) 708 | -0.006008 |
| 1 5 5 5 | 5 2 1 1 | 29 21 | (-) 709 | -0.003484 |
| 1 5 5 5 | 1 2 2 1 | 30 21 | (-) 710 | -0.003629 |
| 1 5 5 5 | 4 3 1 2 | 28 28 | (-) 946 | -0.005400 |
| 1 5 5 5 | 5 3 1 2 | 29 28 | (-) 947 | 0.003884 |
| 1 5 5 5 | 1 3 2 2 | 30 28 | (-) 948 | -0.005400 |
| 1 5 5 5 | 2 3 2 2 | 31 28 | (-) 949 | 0.003884 |
| 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 1115 | -0.003293 |
| 6 2 1 1 | 2 2 1 2 | 2 4 | (-) 1116 | 0.003058 |
| 6 2 1 1 | 3 2 1 2 | 3 4 | (-) 1117 | -0.011223 |
| 6 2 1 1 | 1 2 2 2 | 4 4 | (-) 1118 | -0.003897 |
| 6 2 1 1 | 3 2 2 2 | 6 4 | (-) 1120 | -0.011223 |
| 5 2 2 1 | 1 2 1 2 | 10 4 | (-) 1124 | -0.005847 |
| 5 2 2 1 | 2 2 1 2 | 11 4 | (-) 1125 | -0.003129 |
| 5 2 2 1 | 3 2 1 3 | 12 6 | (+) 1166 | -0.003456 |
| 5 2 2 1 | 5 2 1 3 | 14 6 | (-) 1168 | -0.003954 |
| 5 2 2 1 | 6 2 1 3 | 15 6 | (-) 1169 | -0.003233 |
| 8 2 3 1 | 1 2 1 3 | 16 6 | (-) 1170 | 0.004512 |
| 2 2 5 1 | 1 1 1 2 | 17 3 | (-) 1111 | 0.003860 |
| 2 2 5 1 | 2 1 1 2 | 18 3 | (-) 1112 | 0.004624 |
| 2 2 5 1 | 2 1 2 2 | 20 3 | (-) 1114 | -0.005824 |
| 2 2 5 1 | 1 2 1 3 | 17 6 | (-) 1171 | -0.006997 |
| 2 2 5 1 | 2 2 1 3 | 18 6 | (-) 1172 | -0.003248 |
| 2 2 5 1 | 2 2 2 3 | 20 6 | (-) 1174 | -0.006997 |
| 6 1 1 2 | 2 3 3 1 | 8 9 | (+) 1222 | 0.002903 |
| 6 1 1 2 | 2 4 2 1 | 5 10 | (+) 1239 | 0.003417 |
| 6 1 1 2 | 3 4 2 1 | 6 10 | (+) 1240 | -0.006266 |
| 5 1 2 2 | 5 1 1 1 | 14 7 | (-) 1188 | 0.003026 |
| 5 1 2 2 | 5 5 1 1 | 14 11 | (-) 1268 | -0.004257 |
| 8 1 3 2 | 1 4 1 1 | 16 10 | (+) 1250 | -0.004409 |
| 8 1 3 2 | 1 4 1 1 | 16 10 | (-) 1250 | 0.005912 |
| 2 1 5 2 | 2 2 2 1 | 20 8 | (-) 1214 | 0.003376 |
| 2 1 5 2 | 2 3 1 1 | 18 9 | (+) 1232 | 0.003025 |
| 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | -0.013890 |
| 2 1 5 2 | 1 3 2 1 | 19 9 | (+) 1233 | -0.003371 |
| 2 1 5 2 | 1 3 2 1 | 19 9 | (-) 1233 | -0.004357 |
| 2 1 5 2 | 1 4 1 1 | 17 10 | (+) 1251 | -0.003015 |
| 6 4 1 3 | 2 1 1 1 | 2 12 | (-) 1276 | -0.003266 |
| 5 4 2 3 | 3 1 1 1 | 12 12 | (-) 1286 | -0.011302 |
| 6 6 1 5 | 3 3 2 1 | 6 15 | (-) 1340 | 0.011302 |
| 8 6 3 5 | 1 2 1 1 | 16 14 | (-) 1330 | 0.003266 |
| 2 6 5 5 | 1 2 2 1 | 19 14 | (+) 1333 | -0.008083 |
| 2 6 5 5 | 2 3 1 2 | 18 18 | (-) 1412 | 0.005051 |
| 7 3 1 1 | 1 2 1 2 | 1 4 | (-) 1475 | -0.011223 |
| 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 1476 | -0.003293 |
| 7 3 1 1 | 3 2 1 2 | 3 4 | (-) 1477 | 0.003058 |
| 7 3 1 1 | 1 2 2 2 | 4 4 | (-) 1478 | 0.011223 |
| 7 3 1 1 | 2 2 2 2 | 5 4 | (-) 1479 | -0.003897 |
| 8 3 2 1 | 1 2 1 2 | 10 4 | (-) 1484 | -0.005847 |
| 5 3 3 1 | 1 2 1 2 | 11 4 | (-) 1485 | -0.003129 |
| 5 3 3 1 | 2 2 1 3 | 12 6 | (+) 1526 | -0.003456 |
| 5 3 3 1 | 4 2 1 3 | 14 6 | (-) 1528 | -0.003954 |
| 5 3 3 1 | 5 2 1 3 | 15 6 | (-) 1529 | -0.006997 |
| 5 3 3 1 | 6 2 1 3 | 16 6 | (-) 1530 | -0.003233 |
| 3 3 5 1 | 1 1 1 2 | 17 3 | (-) 1471 | 0.003860 |
| 3 3 5 1 | 2 1 1 2 | 18 3 | (-) 1472 | 0.004624 |
| 3 3 5 1 | 2 1 2 2 | 20 3 | (-) 1474 | -0.005824 |
| 3 3 5 1 | 1 2 1 3 | 17 6 | (-) 1531 | 0.004512 |
| 3 3 5 1 | 2 2 1 3 | 18 6 | (-) 1532 | 0.006997 |
| 3 3 5 1 | 1 2 2 3 | 19 6 | (-) 1533 | -0.003248 |
| 5 4 3 2 | 5 1 1 1 | 15 7 | (-) 1549 | 0.003026 |
| 7 1 1 3 | 2 2 3 1 | 8 9 | (-) 1582 | 0.003266 |
| 7 1 1 3 | 3 3 2 1 | 6 10 | (+) 1600 | 0.002903 |
| 7 1 1 3 | 3 4 1 1 | 3 11 | (+) 1617 | 0.003417 |
| 7 1 1 3 | 1 4 2 1 | 4 11 | (+) 1618 | -0.006266 |
| 5 1 3 3 | 6 3 1 1 | 16 10 | (+) 1610 | 0.003025 |
| 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | -0.013890 |
| 5 1 3 3 | 4 4 1 1 | 14 11 | (+) 1628 | -0.004409 |
| 5 1 3 3 | 4 4 1 1 | 14 11 | (-) 1628 | 0.005912 |
| 5 1 3 3 | 5 4 1 1 | 15 11 | (+) 1629 | -0.003015 |
| 5 1 3 3 | 2 5 1 1 | 12 12 | (-) 1646 | -0.004257 |
| 3 1 5 3 | 2 1 2 1 | 20 8 | (-) 1574 | 0.003376 |
| 3 1 5 3 | 2 2 1 1 | 18 9 | (-) 1592 | 0.011302 |
| 3 1 5 3 | 1 3 1 1 | 17 10 | (+) 1611 | -0.003371 |
| 3 1 5 3 | 1 3 1 1 | 17 10 | (-) 1611 | -0.004357 |
| 3 1 5 3 | 2 5 2 1 | 20 12 | (-) 1654 | 0.003266 |
| 7 7 1 5 | 1 1 1 1 | 1 13 | (+) 1655 | -0.008083 |
| 8 7 2 5 | 1 1 1 1 | 10 13 | (-) 1664 | 0.011302 |
| 3 7 5 5 | 2 3 1 2 | 18 18 | (-) 1772 | 0.005051 |
| 6 4 3 1 | 1 1 1 3 | 7 3 | (+) 1803 | -0.002998 |
| 8 2 1 3 | 1 1 1 1 | 1 6 | (+) 1830 | -0.002998 |
| 8 2 1 3 | 1 1 3 1 | 3 6 | (+) 1832 | -0.003965 |
| 8 2 1 3 | 1 2 1 1 | 1 7 | (+) 1841 | -0.011264 |
| 7 2 2 3 | 1 1 1 1 | 4 6 | (+) 1833 | 0.009836 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9870
Printed all single excitations greater than 0.199479
Printed all double excitations greater than 0.002884
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.7989 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4522 %
Double Excitation Contribution (+/-): 0.0897 % / 0.4582 %
||T1||/||T2|| : 13.4737
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 | | 0.698436 |
| 7 3 | 1 1 | 22 | | -0.698436 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 5 3 2 3 | 11 13 | (-) 419 | -0.005889 |
| 5 1 1 1 | 6 3 2 3 | 12 13 | (-) 420 | 0.005653 |
| 5 1 1 1 | 1 3 3 3 | 13 13 | (-) 421 | 0.005889 |
| 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 422 | -0.005653 |
| 1 1 5 1 | 3 1 2 2 | 32 6 | (-) 202 | -0.003533 |
| 1 1 5 1 | 5 1 2 2 | 34 6 | (-) 204 | 0.003533 |
| 1 1 5 1 | 2 3 1 2 | 26 8 | (-) 264 | -0.004012 |
| 1 1 5 1 | 4 3 1 2 | 28 8 | (-) 266 | 0.004012 |
| 6 2 2 2 | 2 2 1 1 | 20 17 | (+) 564 | -0.004211 |
| 7 2 3 2 | 1 2 1 1 | 22 17 | (+) 566 | -0.003254 |
| 1 2 5 2 | 1 2 1 1 | 25 17 | (-) 569 | -0.005223 |
| 1 2 5 2 | 1 2 2 1 | 30 17 | (-) 574 | 0.010042 |
| 1 2 5 2 | 3 2 2 1 | 32 17 | (-) 576 | -0.006490 |
| 1 2 5 2 | 4 2 2 1 | 33 17 | (-) 577 | 0.012936 |
| 5 3 1 3 | 6 1 1 1 | 6 18 | (-) 584 | 0.003700 |
| 5 3 1 3 | 1 1 2 1 | 7 18 | (-) 585 | -0.004003 |
| 5 3 1 3 | 5 1 3 1 | 17 18 | (-) 595 | -0.003336 |
| 5 3 1 3 | 3 2 1 1 | 3 19 | (-) 615 | -0.005658 |
| 5 3 1 3 | 4 2 1 1 | 4 19 | (-) 616 | -0.003682 |
| 5 3 1 3 | 5 2 1 1 | 5 19 | (-) 617 | -0.003728 |
| 7 3 3 3 | 2 1 1 1 | 23 18 | (+) 601 | 0.005531 |
| 7 3 3 3 | 2 1 1 1 | 23 18 | (-) 601 | -0.008135 |
| 1 3 5 3 | 5 1 1 1 | 29 18 | (-) 607 | -0.014549 |
| 1 3 5 3 | 1 1 2 1 | 30 18 | (-) 608 | 0.003502 |
| 1 3 5 3 | 3 2 1 1 | 27 19 | (-) 639 | 0.003029 |
| 5 5 1 5 | 5 1 2 1 | 11 20 | (+) 657 | 0.004211 |
| 5 5 1 5 | 1 1 3 1 | 13 20 | (+) 659 | -0.003254 |
| 5 5 1 5 | 4 1 3 1 | 16 20 | (-) 662 | 0.005223 |
| 5 5 1 5 | 2 2 2 1 | 8 21 | (-) 688 | 0.003336 |
| 5 5 1 5 | 2 2 3 1 | 14 21 | (+) 694 | -0.005531 |
| 5 5 1 5 | 2 2 3 1 | 14 21 | (-) 694 | 0.008135 |
| 5 5 1 5 | 6 2 3 1 | 18 21 | (-) 698 | 0.014549 |
| 5 5 1 5 | 4 3 3 1 | 16 22 | (-) 730 | -0.003029 |
| 6 5 2 5 | 3 1 1 1 | 21 20 | (+) 667 | 0.006820 |
| 6 5 2 5 | 3 1 1 1 | 21 20 | (-) 667 | 0.006490 |
| 6 5 2 5 | 1 2 1 1 | 19 21 | (-) 699 | -0.003502 |
| 7 5 3 5 | 1 1 1 1 | 22 20 | (+) 668 | -0.004163 |
| 7 5 3 5 | 1 1 1 1 | 22 20 | (-) 668 | -0.012936 |
| 7 5 3 5 | 2 1 1 1 | 23 20 | (-) 669 | -0.010042 |
| 1 5 5 5 | 2 1 2 1 | 31 20 | (-) 677 | -0.003700 |
| 1 5 5 5 | 3 1 2 1 | 32 20 | (-) 678 | 0.004003 |
| 1 5 5 5 | 4 2 1 1 | 28 21 | (-) 708 | 0.005658 |
| 1 5 5 5 | 5 2 1 1 | 29 21 | (-) 709 | 0.003682 |
| 1 5 5 5 | 1 2 2 1 | 30 21 | (-) 710 | 0.003728 |
| 1 5 5 5 | 4 3 1 2 | 28 28 | (-) 946 | -0.005240 |
| 1 5 5 5 | 5 3 1 2 | 29 28 | (-) 947 | 0.003753 |
| 1 5 5 5 | 1 3 2 2 | 30 28 | (-) 948 | 0.005240 |
| 1 5 5 5 | 2 3 2 2 | 31 28 | (-) 949 | -0.003753 |
| 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 1115 | -0.003236 |
| 6 2 1 1 | 2 2 1 2 | 2 4 | (-) 1116 | 0.003150 |
| 6 2 1 1 | 3 2 1 2 | 3 4 | (-) 1117 | -0.011402 |
| 6 2 1 1 | 1 2 2 2 | 4 4 | (-) 1118 | -0.003940 |
| 6 2 1 1 | 3 2 2 2 | 6 4 | (-) 1120 | -0.003847 |
| 5 2 2 1 | 1 2 1 2 | 10 4 | (-) 1124 | -0.005466 |
| 5 2 2 1 | 2 2 1 2 | 11 4 | (-) 1125 | -0.003272 |
| 5 2 2 1 | 3 2 1 3 | 12 6 | (+) 1166 | -0.003759 |
| 5 2 2 1 | 5 2 1 3 | 14 6 | (-) 1168 | -0.003985 |
| 5 2 2 1 | 6 2 1 3 | 15 6 | (-) 1169 | -0.003055 |
| 8 2 3 1 | 1 2 1 3 | 16 6 | (-) 1170 | 0.004610 |
| 2 2 5 1 | 1 1 1 2 | 17 3 | (-) 1111 | 0.003950 |
| 2 2 5 1 | 2 1 1 2 | 18 3 | (-) 1112 | 0.004683 |
| 2 2 5 1 | 2 1 2 2 | 20 3 | (-) 1114 | -0.005747 |
| 2 2 5 1 | 1 2 1 3 | 17 6 | (-) 1171 | -0.006794 |
| 2 2 5 1 | 2 2 1 3 | 18 6 | (-) 1172 | -0.003244 |
| 6 1 1 2 | 2 4 2 1 | 5 10 | (+) 1239 | 0.002983 |
| 6 1 1 2 | 3 4 2 1 | 6 10 | (+) 1240 | -0.006074 |
| 5 1 2 2 | 5 1 1 1 | 14 7 | (-) 1188 | 0.002987 |
| 5 1 2 2 | 5 3 1 1 | 14 9 | (-) 1228 | -0.005976 |
| 5 1 2 2 | 3 4 1 1 | 12 10 | (-) 1246 | 0.004540 |
| 5 1 2 2 | 5 5 1 1 | 14 11 | (-) 1268 | -0.004376 |
| 8 1 3 2 | 1 4 1 1 | 16 10 | (+) 1250 | -0.004018 |
| 8 1 3 2 | 1 4 1 1 | 16 10 | (-) 1250 | 0.006178 |
| 2 1 5 2 | 2 2 2 1 | 20 8 | (-) 1214 | 0.003280 |
| 2 1 5 2 | 2 3 1 1 | 18 9 | (+) 1232 | 0.003665 |
| 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | -0.014368 |
| 2 1 5 2 | 1 3 2 1 | 19 9 | (+) 1233 | -0.003352 |
| 2 1 5 2 | 1 3 2 1 | 19 9 | (-) 1233 | -0.004397 |
| 6 4 1 3 | 2 1 1 1 | 2 12 | (-) 1276 | -0.003123 |
| 6 4 1 3 | 2 1 3 1 | 8 12 | (-) 1282 | -0.003834 |
| 5 4 2 3 | 3 1 1 1 | 12 12 | (-) 1286 | -0.011090 |
| 8 6 3 5 | 1 2 1 1 | 16 14 | (-) 1330 | -0.003418 |
| 2 6 5 5 | 1 2 2 1 | 19 14 | (-) 1333 | -0.004142 |
| 2 6 5 5 | 2 2 2 1 | 20 14 | (-) 1334 | -0.003014 |
| 2 6 5 5 | 2 3 1 2 | 18 18 | (-) 1412 | 0.004975 |
| 7 3 1 1 | 1 2 1 2 | 1 4 | (-) 1475 | 0.003847 |
| 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 1476 | 0.003236 |
| 7 3 1 1 | 3 2 1 2 | 3 4 | (-) 1477 | -0.003150 |
| 7 3 1 1 | 1 2 2 2 | 4 4 | (-) 1478 | -0.011402 |
| 7 3 1 1 | 2 2 2 2 | 5 4 | (-) 1479 | 0.003940 |
| 8 3 2 1 | 1 2 1 2 | 10 4 | (-) 1484 | 0.005466 |
| 5 3 3 1 | 1 2 1 2 | 11 4 | (-) 1485 | 0.003272 |
| 5 3 3 1 | 2 2 1 3 | 12 6 | (+) 1526 | 0.003759 |
| 5 3 3 1 | 4 2 1 3 | 14 6 | (-) 1528 | 0.003985 |
| 5 3 3 1 | 6 2 1 3 | 16 6 | (-) 1530 | 0.003055 |
| 3 3 5 1 | 1 1 1 2 | 17 3 | (-) 1471 | -0.003950 |
| 3 3 5 1 | 2 1 1 2 | 18 3 | (-) 1472 | -0.004683 |
| 3 3 5 1 | 2 1 2 2 | 20 3 | (-) 1474 | 0.005747 |
| 3 3 5 1 | 1 2 1 3 | 17 6 | (-) 1531 | -0.004610 |
| 3 3 5 1 | 2 2 1 3 | 18 6 | (-) 1532 | -0.006794 |
| 3 3 5 1 | 1 2 2 3 | 19 6 | (-) 1533 | 0.003244 |
| 5 4 3 2 | 5 1 1 1 | 15 7 | (-) 1549 | -0.002987 |
| 7 1 1 3 | 2 2 3 1 | 8 9 | (-) 1582 | 0.003418 |
| 7 1 1 3 | 1 3 3 1 | 7 10 | (-) 1601 | 0.005976 |
| 7 1 1 3 | 3 4 1 1 | 3 11 | (+) 1617 | -0.002983 |
| 7 1 1 3 | 1 4 2 1 | 4 11 | (+) 1618 | 0.006074 |
| 7 1 1 3 | 2 4 2 1 | 5 11 | (-) 1619 | -0.004540 |
| 5 1 3 3 | 2 2 1 1 | 12 9 | (-) 1586 | -0.004142 |
| 5 1 3 3 | 3 2 1 1 | 13 9 | (-) 1587 | 0.003014 |
| 5 1 3 3 | 6 3 1 1 | 16 10 | (+) 1610 | -0.003665 |
| 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | 0.014368 |
| 5 1 3 3 | 4 4 1 1 | 14 11 | (+) 1628 | 0.004018 |
| 5 1 3 3 | 4 4 1 1 | 14 11 | (-) 1628 | -0.006178 |
| 5 1 3 3 | 2 5 1 1 | 12 12 | (-) 1646 | 0.004376 |
| 3 1 5 3 | 2 1 2 1 | 20 8 | (-) 1574 | -0.003280 |
| 3 1 5 3 | 1 3 1 1 | 17 10 | (+) 1611 | 0.003352 |
| 3 1 5 3 | 1 3 1 1 | 17 10 | (-) 1611 | 0.004397 |
| 3 1 5 3 | 2 5 2 1 | 20 12 | (-) 1654 | -0.003123 |
| 7 7 1 5 | 1 1 1 1 | 1 13 | (-) 1655 | -0.003834 |
| 8 7 2 5 | 1 1 1 1 | 10 13 | (-) 1664 | -0.011090 |
| 3 7 5 5 | 2 3 1 2 | 18 18 | (-) 1772 | -0.004975 |
| 6 4 3 1 | 1 1 1 3 | 7 3 | (+) 1803 | 0.004842 |
| 6 4 3 1 | 1 1 1 3 | 7 3 | (-) 1803 | 0.006614 |
| 6 4 3 1 | 2 1 1 3 | 8 3 | (+) 1804 | 0.003041 |
| 6 4 3 1 | 2 1 1 3 | 8 3 | (-) 1804 | 0.004008 |
| 4 4 5 1 | 1 1 2 3 | 11 3 | (-) 1807 | -0.004539 |
| 8 3 1 2 | 1 1 3 1 | 3 4 | (+) 1810 | 0.004340 |
| 8 3 1 2 | 1 1 3 1 | 3 4 | (-) 1810 | 0.007069 |
| 6 3 3 2 | 3 1 1 1 | 9 4 | (-) 1816 | -0.003583 |
| 8 2 1 3 | 1 1 1 1 | 1 6 | (+) 1830 | -0.004842 |
| 8 2 1 3 | 1 1 1 1 | 1 6 | (-) 1830 | -0.006614 |
| 8 2 1 3 | 1 1 2 1 | 2 6 | (+) 1831 | -0.003041 |
| 8 2 1 3 | 1 1 2 1 | 2 6 | (-) 1831 | -0.004008 |
| 8 2 1 3 | 1 1 3 1 | 3 6 | (+) 1832 | 0.006820 |
| 8 2 1 3 | 1 1 3 1 | 3 6 | (-) 1832 | 0.004539 |
| 8 2 1 3 | 1 2 1 1 | 1 7 | (-) 1841 | 0.003583 |
| 7 2 2 3 | 1 1 1 1 | 4 6 | (+) 1833 | -0.004163 |
| 6 2 3 3 | 2 1 1 1 | 8 6 | (+) 1837 | -0.004340 |
| 6 2 3 3 | 2 1 1 1 | 8 6 | (-) 1837 | -0.007069 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9900
Printed all single excitations greater than 0.199451
Printed all double excitations greater than 0.002961
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.1948 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6639 %
Double Excitation Contribution (+/-): 0.3343 % / 8.0018 %
||T1||/||T2|| : 3.3160
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 | | 0.938625 |
+-----------------------------------------------------------------------------+
| 6 1 1 2 | 1 1 2 1 | 4 7 | (-) 1178 | -0.177250 |
| 7 4 1 2 | 1 1 2 1 | 4 7 | (-) 1538 | -0.177250 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9715
Printed all single excitations greater than 0.191483
Printed all double excitations greater than 0.057745
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= 0.742146
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.274952 7.481819
2 0.323406 8.800315
3 0.742208 20.196512
Converged root to diff. -0.000063 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -108.545685930041344
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4818 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4802 %
Double Excitation Contribution (+/-): 0.1318 % / 0.3880 %
||T1||/||T2|| : 13.8339
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 | | 0.696357 |
| 7 3 | 1 1 | 22 | | 0.696357 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 5 3 2 3 | 11 13 | (-) 419 | -0.006096 |
| 5 1 1 1 | 6 3 2 3 | 12 13 | (-) 420 | 0.005656 |
| 5 1 1 1 | 1 3 3 3 | 13 13 | (-) 421 | -0.006096 |
| 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 422 | 0.005656 |
| 1 1 5 1 | 3 1 2 2 | 32 6 | (-) 202 | -0.003922 |
| 1 1 5 1 | 5 1 2 2 | 34 6 | (-) 204 | -0.003922 |
| 1 1 5 1 | 2 3 1 2 | 26 8 | (-) 264 | -0.003753 |
| 1 1 5 1 | 4 3 1 2 | 28 8 | (-) 266 | -0.003753 |
| 6 2 2 2 | 2 2 1 1 | 20 17 | (+) 564 | -0.003752 |
| 7 2 3 2 | 1 2 1 1 | 22 17 | (+) 566 | -0.002998 |
| 1 2 5 2 | 1 2 1 1 | 25 17 | (-) 569 | -0.004652 |
| 1 2 5 2 | 1 2 2 1 | 30 17 | (-) 574 | 0.010432 |
| 1 2 5 2 | 3 2 2 1 | 32 17 | (-) 576 | 0.008462 |
| 1 2 5 2 | 4 2 2 1 | 33 17 | (-) 577 | -0.002953 |
| 5 3 1 3 | 1 1 2 1 | 7 18 | (-) 585 | -0.003364 |
| 5 3 1 3 | 5 1 3 1 | 17 18 | (-) 595 | -0.002990 |
| 5 3 1 3 | 3 2 1 1 | 3 19 | (-) 615 | -0.006009 |
| 5 3 1 3 | 4 2 1 1 | 4 19 | (-) 616 | -0.003484 |
| 5 3 1 3 | 5 2 1 1 | 5 19 | (-) 617 | -0.003629 |
| 7 3 3 3 | 2 1 1 1 | 23 18 | (+) 601 | 0.005754 |
| 7 3 3 3 | 2 1 1 1 | 23 18 | (-) 601 | -0.008215 |
| 5 5 1 5 | 5 1 2 1 | 11 20 | (+) 657 | -0.003752 |
| 5 5 1 5 | 1 1 3 1 | 13 20 | (+) 659 | 0.002998 |
| 5 5 1 5 | 4 1 3 1 | 16 20 | (-) 662 | -0.004652 |
| 5 5 1 5 | 2 2 2 1 | 8 21 | (-) 688 | -0.002990 |
| 5 5 1 5 | 2 2 3 1 | 14 21 | (+) 694 | 0.005754 |
| 5 5 1 5 | 2 2 3 1 | 14 21 | (-) 694 | -0.008215 |
| 5 5 1 5 | 6 2 3 1 | 18 21 | (+) 698 | 0.011264 |
| 6 5 2 5 | 3 1 1 1 | 21 20 | (+) 667 | 0.003965 |
| 6 5 2 5 | 3 1 1 1 | 21 20 | (-) 667 | 0.008462 |
| 7 5 3 5 | 1 1 1 1 | 22 20 | (+) 668 | -0.009836 |
| 7 5 3 5 | 1 1 1 1 | 22 20 | (-) 668 | -0.002953 |
| 7 5 3 5 | 2 1 1 1 | 23 20 | (-) 669 | 0.010432 |
| 1 5 5 5 | 3 1 2 1 | 32 20 | (-) 678 | -0.003364 |
| 1 5 5 5 | 4 2 1 1 | 28 21 | (-) 708 | -0.006009 |
| 1 5 5 5 | 5 2 1 1 | 29 21 | (-) 709 | -0.003484 |
| 1 5 5 5 | 1 2 2 1 | 30 21 | (-) 710 | -0.003629 |
| 1 5 5 5 | 4 3 1 2 | 28 28 | (-) 946 | -0.005400 |
| 1 5 5 5 | 5 3 1 2 | 29 28 | (-) 947 | 0.003884 |
| 1 5 5 5 | 1 3 2 2 | 30 28 | (-) 948 | -0.005400 |
| 1 5 5 5 | 2 3 2 2 | 31 28 | (-) 949 | 0.003884 |
| 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 1115 | -0.003293 |
| 6 2 1 1 | 2 2 1 2 | 2 4 | (-) 1116 | 0.003058 |
| 6 2 1 1 | 3 2 1 2 | 3 4 | (-) 1117 | -0.011223 |
| 6 2 1 1 | 1 2 2 2 | 4 4 | (-) 1118 | -0.003897 |
| 6 2 1 1 | 3 2 2 2 | 6 4 | (-) 1120 | -0.011223 |
| 5 2 2 1 | 1 2 1 2 | 10 4 | (-) 1124 | -0.005847 |
| 5 2 2 1 | 2 2 1 2 | 11 4 | (-) 1125 | -0.003129 |
| 5 2 2 1 | 3 2 1 3 | 12 6 | (+) 1166 | -0.003456 |
| 5 2 2 1 | 5 2 1 3 | 14 6 | (-) 1168 | -0.003954 |
| 5 2 2 1 | 6 2 1 3 | 15 6 | (-) 1169 | -0.003233 |
| 8 2 3 1 | 1 2 1 3 | 16 6 | (-) 1170 | 0.004511 |
| 2 2 5 1 | 1 1 1 2 | 17 3 | (-) 1111 | 0.003860 |
| 2 2 5 1 | 2 1 1 2 | 18 3 | (-) 1112 | 0.004624 |
| 2 2 5 1 | 2 1 2 2 | 20 3 | (-) 1114 | -0.005824 |
| 2 2 5 1 | 1 2 1 3 | 17 6 | (-) 1171 | -0.006997 |
| 2 2 5 1 | 2 2 1 3 | 18 6 | (-) 1172 | -0.003248 |
| 2 2 5 1 | 2 2 2 3 | 20 6 | (-) 1174 | -0.006997 |
| 6 1 1 2 | 2 3 3 1 | 8 9 | (+) 1222 | 0.002903 |
| 6 1 1 2 | 2 4 2 1 | 5 10 | (+) 1239 | 0.003417 |
| 6 1 1 2 | 3 4 2 1 | 6 10 | (+) 1240 | -0.006266 |
| 5 1 2 2 | 5 1 1 1 | 14 7 | (-) 1188 | 0.003026 |
| 5 1 2 2 | 5 5 1 1 | 14 11 | (-) 1268 | -0.004257 |
| 8 1 3 2 | 1 4 1 1 | 16 10 | (+) 1250 | -0.004409 |
| 8 1 3 2 | 1 4 1 1 | 16 10 | (-) 1250 | 0.005912 |
| 2 1 5 2 | 2 2 2 1 | 20 8 | (-) 1214 | 0.003376 |
| 2 1 5 2 | 2 3 1 1 | 18 9 | (+) 1232 | 0.003026 |
| 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | -0.013889 |
| 2 1 5 2 | 1 3 2 1 | 19 9 | (+) 1233 | -0.003371 |
| 2 1 5 2 | 1 3 2 1 | 19 9 | (-) 1233 | -0.004356 |
| 2 1 5 2 | 1 4 1 1 | 17 10 | (+) 1251 | -0.003015 |
| 6 4 1 3 | 2 1 1 1 | 2 12 | (-) 1276 | -0.003266 |
| 5 4 2 3 | 3 1 1 1 | 12 12 | (-) 1286 | -0.011302 |
| 6 6 1 5 | 3 3 2 1 | 6 15 | (-) 1340 | 0.011302 |
| 8 6 3 5 | 1 2 1 1 | 16 14 | (-) 1330 | 0.003266 |
| 2 6 5 5 | 1 2 2 1 | 19 14 | (+) 1333 | -0.008082 |
| 2 6 5 5 | 2 3 1 2 | 18 18 | (-) 1412 | 0.005051 |
| 7 3 1 1 | 1 2 1 2 | 1 4 | (-) 1475 | -0.011223 |
| 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 1476 | -0.003293 |
| 7 3 1 1 | 3 2 1 2 | 3 4 | (-) 1477 | 0.003058 |
| 7 3 1 1 | 1 2 2 2 | 4 4 | (-) 1478 | 0.011223 |
| 7 3 1 1 | 2 2 2 2 | 5 4 | (-) 1479 | -0.003897 |
| 8 3 2 1 | 1 2 1 2 | 10 4 | (-) 1484 | -0.005847 |
| 5 3 3 1 | 1 2 1 2 | 11 4 | (-) 1485 | -0.003129 |
| 5 3 3 1 | 2 2 1 3 | 12 6 | (+) 1526 | -0.003456 |
| 5 3 3 1 | 4 2 1 3 | 14 6 | (-) 1528 | -0.003954 |
| 5 3 3 1 | 5 2 1 3 | 15 6 | (-) 1529 | -0.006997 |
| 5 3 3 1 | 6 2 1 3 | 16 6 | (-) 1530 | -0.003233 |
| 3 3 5 1 | 1 1 1 2 | 17 3 | (-) 1471 | 0.003860 |
| 3 3 5 1 | 2 1 1 2 | 18 3 | (-) 1472 | 0.004624 |
| 3 3 5 1 | 2 1 2 2 | 20 3 | (-) 1474 | -0.005824 |
| 3 3 5 1 | 1 2 1 3 | 17 6 | (-) 1531 | 0.004511 |
| 3 3 5 1 | 2 2 1 3 | 18 6 | (-) 1532 | 0.006997 |
| 3 3 5 1 | 1 2 2 3 | 19 6 | (-) 1533 | -0.003248 |
| 5 4 3 2 | 5 1 1 1 | 15 7 | (-) 1549 | 0.003026 |
| 7 1 1 3 | 2 2 3 1 | 8 9 | (-) 1582 | 0.003266 |
| 7 1 1 3 | 3 3 2 1 | 6 10 | (+) 1600 | 0.002903 |
| 7 1 1 3 | 3 4 1 1 | 3 11 | (+) 1617 | 0.003417 |
| 7 1 1 3 | 1 4 2 1 | 4 11 | (+) 1618 | -0.006266 |
| 5 1 3 3 | 6 3 1 1 | 16 10 | (+) 1610 | 0.003026 |
| 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | -0.013889 |
| 5 1 3 3 | 4 4 1 1 | 14 11 | (+) 1628 | -0.004409 |
| 5 1 3 3 | 4 4 1 1 | 14 11 | (-) 1628 | 0.005912 |
| 5 1 3 3 | 5 4 1 1 | 15 11 | (+) 1629 | -0.003015 |
| 5 1 3 3 | 2 5 1 1 | 12 12 | (-) 1646 | -0.004257 |
| 3 1 5 3 | 2 1 2 1 | 20 8 | (-) 1574 | 0.003376 |
| 3 1 5 3 | 2 2 1 1 | 18 9 | (-) 1592 | 0.011302 |
| 3 1 5 3 | 1 3 1 1 | 17 10 | (+) 1611 | -0.003371 |
| 3 1 5 3 | 1 3 1 1 | 17 10 | (-) 1611 | -0.004356 |
| 3 1 5 3 | 2 5 2 1 | 20 12 | (-) 1654 | 0.003266 |
| 7 7 1 5 | 1 1 1 1 | 1 13 | (+) 1655 | -0.008082 |
| 8 7 2 5 | 1 1 1 1 | 10 13 | (-) 1664 | 0.011302 |
| 3 7 5 5 | 2 3 1 2 | 18 18 | (-) 1772 | 0.005051 |
| 6 4 3 1 | 1 1 1 3 | 7 3 | (+) 1803 | -0.002998 |
| 8 2 1 3 | 1 1 1 1 | 1 6 | (+) 1830 | -0.002998 |
| 8 2 1 3 | 1 1 3 1 | 3 6 | (+) 1832 | -0.003965 |
| 8 2 1 3 | 1 2 1 1 | 1 7 | (+) 1841 | -0.011264 |
| 7 2 2 3 | 1 1 1 1 | 4 6 | (+) 1833 | 0.009836 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9870
Printed all single excitations greater than 0.199480
Printed all double excitations greater than 0.002884
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.8003 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4522 %
Double Excitation Contribution (+/-): 0.0897 % / 0.4582 %
||T1||/||T2|| : 13.4737
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 | | 0.698436 |
| 7 3 | 1 1 | 22 | | -0.698436 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 5 3 2 3 | 11 13 | (-) 419 | -0.005889 |
| 5 1 1 1 | 6 3 2 3 | 12 13 | (-) 420 | 0.005653 |
| 5 1 1 1 | 1 3 3 3 | 13 13 | (-) 421 | 0.005889 |
| 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 422 | -0.005653 |
| 1 1 5 1 | 3 1 2 2 | 32 6 | (-) 202 | -0.003533 |
| 1 1 5 1 | 5 1 2 2 | 34 6 | (-) 204 | 0.003533 |
| 1 1 5 1 | 2 3 1 2 | 26 8 | (-) 264 | -0.004012 |
| 1 1 5 1 | 4 3 1 2 | 28 8 | (-) 266 | 0.004012 |
| 6 2 2 2 | 2 2 1 1 | 20 17 | (+) 564 | -0.004211 |
| 7 2 3 2 | 1 2 1 1 | 22 17 | (+) 566 | -0.003254 |
| 1 2 5 2 | 1 2 1 1 | 25 17 | (-) 569 | -0.005223 |
| 1 2 5 2 | 1 2 2 1 | 30 17 | (-) 574 | 0.010042 |
| 1 2 5 2 | 3 2 2 1 | 32 17 | (-) 576 | -0.006490 |
| 1 2 5 2 | 4 2 2 1 | 33 17 | (-) 577 | 0.012936 |
| 5 3 1 3 | 6 1 1 1 | 6 18 | (-) 584 | 0.003700 |
| 5 3 1 3 | 1 1 2 1 | 7 18 | (-) 585 | -0.004003 |
| 5 3 1 3 | 5 1 3 1 | 17 18 | (-) 595 | -0.003336 |
| 5 3 1 3 | 3 2 1 1 | 3 19 | (-) 615 | -0.005658 |
| 5 3 1 3 | 4 2 1 1 | 4 19 | (-) 616 | -0.003682 |
| 5 3 1 3 | 5 2 1 1 | 5 19 | (-) 617 | -0.003728 |
| 7 3 3 3 | 2 1 1 1 | 23 18 | (+) 601 | 0.005531 |
| 7 3 3 3 | 2 1 1 1 | 23 18 | (-) 601 | -0.008135 |
| 1 3 5 3 | 5 1 1 1 | 29 18 | (-) 607 | -0.014549 |
| 1 3 5 3 | 1 1 2 1 | 30 18 | (-) 608 | 0.003502 |
| 1 3 5 3 | 3 2 1 1 | 27 19 | (-) 639 | 0.003029 |
| 5 5 1 5 | 5 1 2 1 | 11 20 | (+) 657 | 0.004211 |
| 5 5 1 5 | 1 1 3 1 | 13 20 | (+) 659 | -0.003254 |
| 5 5 1 5 | 4 1 3 1 | 16 20 | (-) 662 | 0.005223 |
| 5 5 1 5 | 2 2 2 1 | 8 21 | (-) 688 | 0.003336 |
| 5 5 1 5 | 2 2 3 1 | 14 21 | (+) 694 | -0.005531 |
| 5 5 1 5 | 2 2 3 1 | 14 21 | (-) 694 | 0.008135 |
| 5 5 1 5 | 6 2 3 1 | 18 21 | (-) 698 | 0.014549 |
| 5 5 1 5 | 4 3 3 1 | 16 22 | (-) 730 | -0.003029 |
| 6 5 2 5 | 3 1 1 1 | 21 20 | (+) 667 | 0.006820 |
| 6 5 2 5 | 3 1 1 1 | 21 20 | (-) 667 | 0.006490 |
| 6 5 2 5 | 1 2 1 1 | 19 21 | (-) 699 | -0.003502 |
| 7 5 3 5 | 1 1 1 1 | 22 20 | (+) 668 | -0.004163 |
| 7 5 3 5 | 1 1 1 1 | 22 20 | (-) 668 | -0.012936 |
| 7 5 3 5 | 2 1 1 1 | 23 20 | (-) 669 | -0.010042 |
| 1 5 5 5 | 2 1 2 1 | 31 20 | (-) 677 | -0.003700 |
| 1 5 5 5 | 3 1 2 1 | 32 20 | (-) 678 | 0.004003 |
| 1 5 5 5 | 4 2 1 1 | 28 21 | (-) 708 | 0.005658 |
| 1 5 5 5 | 5 2 1 1 | 29 21 | (-) 709 | 0.003682 |
| 1 5 5 5 | 1 2 2 1 | 30 21 | (-) 710 | 0.003728 |
| 1 5 5 5 | 4 3 1 2 | 28 28 | (-) 946 | -0.005240 |
| 1 5 5 5 | 5 3 1 2 | 29 28 | (-) 947 | 0.003753 |
| 1 5 5 5 | 1 3 2 2 | 30 28 | (-) 948 | 0.005240 |
| 1 5 5 5 | 2 3 2 2 | 31 28 | (-) 949 | -0.003753 |
| 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 1115 | -0.003236 |
| 6 2 1 1 | 2 2 1 2 | 2 4 | (-) 1116 | 0.003150 |
| 6 2 1 1 | 3 2 1 2 | 3 4 | (-) 1117 | -0.011402 |
| 6 2 1 1 | 1 2 2 2 | 4 4 | (-) 1118 | -0.003940 |
| 6 2 1 1 | 3 2 2 2 | 6 4 | (-) 1120 | -0.003847 |
| 5 2 2 1 | 1 2 1 2 | 10 4 | (-) 1124 | -0.005466 |
| 5 2 2 1 | 2 2 1 2 | 11 4 | (-) 1125 | -0.003272 |
| 5 2 2 1 | 3 2 1 3 | 12 6 | (+) 1166 | -0.003759 |
| 5 2 2 1 | 5 2 1 3 | 14 6 | (-) 1168 | -0.003985 |
| 5 2 2 1 | 6 2 1 3 | 15 6 | (-) 1169 | -0.003055 |
| 8 2 3 1 | 1 2 1 3 | 16 6 | (-) 1170 | 0.004610 |
| 2 2 5 1 | 1 1 1 2 | 17 3 | (-) 1111 | 0.003950 |
| 2 2 5 1 | 2 1 1 2 | 18 3 | (-) 1112 | 0.004683 |
| 2 2 5 1 | 2 1 2 2 | 20 3 | (-) 1114 | -0.005747 |
| 2 2 5 1 | 1 2 1 3 | 17 6 | (-) 1171 | -0.006794 |
| 2 2 5 1 | 2 2 1 3 | 18 6 | (-) 1172 | -0.003244 |
| 6 1 1 2 | 2 4 2 1 | 5 10 | (+) 1239 | 0.002983 |
| 6 1 1 2 | 3 4 2 1 | 6 10 | (+) 1240 | -0.006074 |
| 5 1 2 2 | 5 1 1 1 | 14 7 | (-) 1188 | 0.002987 |
| 5 1 2 2 | 5 3 1 1 | 14 9 | (-) 1228 | -0.005976 |
| 5 1 2 2 | 3 4 1 1 | 12 10 | (-) 1246 | 0.004540 |
| 5 1 2 2 | 5 5 1 1 | 14 11 | (-) 1268 | -0.004376 |
| 8 1 3 2 | 1 4 1 1 | 16 10 | (+) 1250 | -0.004018 |
| 8 1 3 2 | 1 4 1 1 | 16 10 | (-) 1250 | 0.006178 |
| 2 1 5 2 | 2 2 2 1 | 20 8 | (-) 1214 | 0.003280 |
| 2 1 5 2 | 2 3 1 1 | 18 9 | (+) 1232 | 0.003665 |
| 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | -0.014368 |
| 2 1 5 2 | 1 3 2 1 | 19 9 | (+) 1233 | -0.003352 |
| 2 1 5 2 | 1 3 2 1 | 19 9 | (-) 1233 | -0.004397 |
| 6 4 1 3 | 2 1 1 1 | 2 12 | (-) 1276 | -0.003123 |
| 6 4 1 3 | 2 1 3 1 | 8 12 | (-) 1282 | -0.003834 |
| 5 4 2 3 | 3 1 1 1 | 12 12 | (-) 1286 | -0.011090 |
| 8 6 3 5 | 1 2 1 1 | 16 14 | (-) 1330 | -0.003418 |
| 2 6 5 5 | 1 2 2 1 | 19 14 | (-) 1333 | -0.004142 |
| 2 6 5 5 | 2 2 2 1 | 20 14 | (-) 1334 | -0.003014 |
| 2 6 5 5 | 2 3 1 2 | 18 18 | (-) 1412 | 0.004975 |
| 7 3 1 1 | 1 2 1 2 | 1 4 | (-) 1475 | 0.003847 |
| 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 1476 | 0.003236 |
| 7 3 1 1 | 3 2 1 2 | 3 4 | (-) 1477 | -0.003150 |
| 7 3 1 1 | 1 2 2 2 | 4 4 | (-) 1478 | -0.011402 |
| 7 3 1 1 | 2 2 2 2 | 5 4 | (-) 1479 | 0.003940 |
| 8 3 2 1 | 1 2 1 2 | 10 4 | (-) 1484 | 0.005466 |
| 5 3 3 1 | 1 2 1 2 | 11 4 | (-) 1485 | 0.003272 |
| 5 3 3 1 | 2 2 1 3 | 12 6 | (+) 1526 | 0.003759 |
| 5 3 3 1 | 4 2 1 3 | 14 6 | (-) 1528 | 0.003985 |
| 5 3 3 1 | 6 2 1 3 | 16 6 | (-) 1530 | 0.003055 |
| 3 3 5 1 | 1 1 1 2 | 17 3 | (-) 1471 | -0.003950 |
| 3 3 5 1 | 2 1 1 2 | 18 3 | (-) 1472 | -0.004683 |
| 3 3 5 1 | 2 1 2 2 | 20 3 | (-) 1474 | 0.005747 |
| 3 3 5 1 | 1 2 1 3 | 17 6 | (-) 1531 | -0.004610 |
| 3 3 5 1 | 2 2 1 3 | 18 6 | (-) 1532 | -0.006794 |
| 3 3 5 1 | 1 2 2 3 | 19 6 | (-) 1533 | 0.003244 |
| 5 4 3 2 | 5 1 1 1 | 15 7 | (-) 1549 | -0.002987 |
| 7 1 1 3 | 2 2 3 1 | 8 9 | (-) 1582 | 0.003418 |
| 7 1 1 3 | 1 3 3 1 | 7 10 | (-) 1601 | 0.005976 |
| 7 1 1 3 | 3 4 1 1 | 3 11 | (+) 1617 | -0.002983 |
| 7 1 1 3 | 1 4 2 1 | 4 11 | (+) 1618 | 0.006074 |
| 7 1 1 3 | 2 4 2 1 | 5 11 | (-) 1619 | -0.004540 |
| 5 1 3 3 | 2 2 1 1 | 12 9 | (-) 1586 | -0.004142 |
| 5 1 3 3 | 3 2 1 1 | 13 9 | (-) 1587 | 0.003014 |
| 5 1 3 3 | 6 3 1 1 | 16 10 | (+) 1610 | -0.003665 |
| 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | 0.014368 |
| 5 1 3 3 | 4 4 1 1 | 14 11 | (+) 1628 | 0.004018 |
| 5 1 3 3 | 4 4 1 1 | 14 11 | (-) 1628 | -0.006178 |
| 5 1 3 3 | 2 5 1 1 | 12 12 | (-) 1646 | 0.004376 |
| 3 1 5 3 | 2 1 2 1 | 20 8 | (-) 1574 | -0.003280 |
| 3 1 5 3 | 1 3 1 1 | 17 10 | (+) 1611 | 0.003352 |
| 3 1 5 3 | 1 3 1 1 | 17 10 | (-) 1611 | 0.004397 |
| 3 1 5 3 | 2 5 2 1 | 20 12 | (-) 1654 | -0.003123 |
| 7 7 1 5 | 1 1 1 1 | 1 13 | (-) 1655 | -0.003834 |
| 8 7 2 5 | 1 1 1 1 | 10 13 | (-) 1664 | -0.011090 |
| 3 7 5 5 | 2 3 1 2 | 18 18 | (-) 1772 | -0.004975 |
| 6 4 3 1 | 1 1 1 3 | 7 3 | (+) 1803 | 0.004842 |
| 6 4 3 1 | 1 1 1 3 | 7 3 | (-) 1803 | 0.006614 |
| 6 4 3 1 | 2 1 1 3 | 8 3 | (+) 1804 | 0.003041 |
| 6 4 3 1 | 2 1 1 3 | 8 3 | (-) 1804 | 0.004008 |
| 4 4 5 1 | 1 1 2 3 | 11 3 | (-) 1807 | -0.004539 |
| 8 3 1 2 | 1 1 3 1 | 3 4 | (+) 1810 | 0.004340 |
| 8 3 1 2 | 1 1 3 1 | 3 4 | (-) 1810 | 0.007069 |
| 6 3 3 2 | 3 1 1 1 | 9 4 | (-) 1816 | -0.003583 |
| 8 2 1 3 | 1 1 1 1 | 1 6 | (+) 1830 | -0.004842 |
| 8 2 1 3 | 1 1 1 1 | 1 6 | (-) 1830 | -0.006614 |
| 8 2 1 3 | 1 1 2 1 | 2 6 | (+) 1831 | -0.003041 |
| 8 2 1 3 | 1 1 2 1 | 2 6 | (-) 1831 | -0.004008 |
| 8 2 1 3 | 1 1 3 1 | 3 6 | (+) 1832 | 0.006820 |
| 8 2 1 3 | 1 1 3 1 | 3 6 | (-) 1832 | 0.004539 |
| 8 2 1 3 | 1 2 1 1 | 1 7 | (-) 1841 | 0.003583 |
| 7 2 2 3 | 1 1 1 1 | 4 6 | (+) 1833 | -0.004163 |
| 6 2 3 3 | 2 1 1 1 | 8 6 | (+) 1837 | -0.004340 |
| 6 2 3 3 | 2 1 1 1 | 8 6 | (-) 1837 | -0.007069 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9900
Printed all single excitations greater than 0.199451
Printed all double excitations greater than 0.002961
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.1965 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7080 %
Double Excitation Contribution (+/-): 0.3338 % / 7.9583 %
||T1||/||T2|| : 3.3256
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 | | 0.938844 |
+-----------------------------------------------------------------------------+
| 6 1 1 2 | 1 1 2 1 | 4 7 | (-) 1178 | -0.176666 |
| 7 4 1 2 | 1 1 2 1 | 4 7 | (-) 1538 | -0.176666 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9715
Printed all single excitations greater than 0.191529
Printed all double excitations greater than 0.057592
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= 0.323406
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.276011 7.510643
2 0.325115 8.846826
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= 0.325115
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.276008 7.510553
2 0.325109 8.846676
Converged root to diff. 0.000006 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -108.962784746862681
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5106 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4838 %
Double Excitation Contribution (+/-): 0.1312 % / 0.3849 %
||T1||/||T2|| : 13.8830
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 | | 0.696287 |
| 7 3 | 1 1 | 22 | | 0.696287 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 5 3 2 3 | 11 13 | (-) 419 | -0.006102 |
| 5 1 1 1 | 6 3 2 3 | 12 13 | (-) 420 | 0.005660 |
| 5 1 1 1 | 1 3 3 3 | 13 13 | (-) 421 | -0.006102 |
| 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 422 | 0.005660 |
| 1 1 5 1 | 3 1 2 2 | 32 6 | (-) 202 | -0.003942 |
| 1 1 5 1 | 5 1 2 2 | 34 6 | (-) 204 | -0.003942 |
| 1 1 5 1 | 2 3 1 2 | 26 8 | (-) 264 | -0.003759 |
| 1 1 5 1 | 4 3 1 2 | 28 8 | (-) 266 | -0.003759 |
| 6 2 2 2 | 2 2 1 1 | 20 17 | (+) 564 | -0.003735 |
| 7 2 3 2 | 1 2 1 1 | 22 17 | (+) 566 | -0.002989 |
| 1 2 5 2 | 1 2 1 1 | 25 17 | (-) 569 | -0.004576 |
| 1 2 5 2 | 1 2 2 1 | 30 17 | (-) 574 | 0.010331 |
| 1 2 5 2 | 3 2 2 1 | 32 17 | (-) 576 | 0.008352 |
| 1 2 5 2 | 4 2 2 1 | 33 17 | (-) 577 | -0.002916 |
| 5 3 1 3 | 1 1 2 1 | 7 18 | (-) 585 | -0.003333 |
| 5 3 1 3 | 5 1 3 1 | 17 18 | (-) 595 | -0.002979 |
| 5 3 1 3 | 3 2 1 1 | 3 19 | (-) 615 | -0.005991 |
| 5 3 1 3 | 4 2 1 1 | 4 19 | (-) 616 | -0.003483 |
| 5 3 1 3 | 5 2 1 1 | 5 19 | (-) 617 | -0.003621 |
| 7 3 3 3 | 2 1 1 1 | 23 18 | (+) 601 | 0.005731 |
| 7 3 3 3 | 2 1 1 1 | 23 18 | (-) 601 | -0.008187 |
| 5 5 1 5 | 5 1 2 1 | 11 20 | (+) 657 | -0.003735 |
| 5 5 1 5 | 1 1 3 1 | 13 20 | (+) 659 | 0.002989 |
| 5 5 1 5 | 4 1 3 1 | 16 20 | (-) 662 | -0.004576 |
| 5 5 1 5 | 2 2 2 1 | 8 21 | (-) 688 | -0.002979 |
| 5 5 1 5 | 2 2 3 1 | 14 21 | (+) 694 | 0.005731 |
| 5 5 1 5 | 2 2 3 1 | 14 21 | (-) 694 | -0.008187 |
| 5 5 1 5 | 6 2 3 1 | 18 21 | (+) 698 | 0.011180 |
| 6 5 2 5 | 3 1 1 1 | 21 20 | (+) 667 | 0.004032 |
| 6 5 2 5 | 3 1 1 1 | 21 20 | (-) 667 | 0.008352 |
| 7 5 3 5 | 1 1 1 1 | 22 20 | (+) 668 | -0.009877 |
| 7 5 3 5 | 1 1 1 1 | 22 20 | (-) 668 | -0.002916 |
| 7 5 3 5 | 2 1 1 1 | 23 20 | (-) 669 | 0.010331 |
| 1 5 5 5 | 3 1 2 1 | 32 20 | (-) 678 | -0.003333 |
| 1 5 5 5 | 4 2 1 1 | 28 21 | (-) 708 | -0.005991 |
| 1 5 5 5 | 5 2 1 1 | 29 21 | (-) 709 | -0.003483 |
| 1 5 5 5 | 1 2 2 1 | 30 21 | (-) 710 | -0.003621 |
| 1 5 5 5 | 4 3 1 2 | 28 28 | (-) 946 | -0.005420 |
| 1 5 5 5 | 5 3 1 2 | 29 28 | (-) 947 | 0.003901 |
| 1 5 5 5 | 1 3 2 2 | 30 28 | (-) 948 | -0.005420 |
| 1 5 5 5 | 2 3 2 2 | 31 28 | (-) 949 | 0.003901 |
| 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 1115 | -0.003274 |
| 6 2 1 1 | 2 2 1 2 | 2 4 | (-) 1116 | 0.003045 |
| 6 2 1 1 | 3 2 1 2 | 3 4 | (-) 1117 | -0.011196 |
| 6 2 1 1 | 1 2 2 2 | 4 4 | (-) 1118 | -0.003891 |
| 6 2 1 1 | 3 2 2 2 | 6 4 | (-) 1120 | -0.011196 |
| 5 2 2 1 | 1 2 1 2 | 10 4 | (-) 1124 | -0.005795 |
| 5 2 2 1 | 2 2 1 2 | 11 4 | (-) 1125 | -0.003105 |
| 5 2 2 1 | 3 2 1 3 | 12 6 | (+) 1166 | -0.003449 |
| 5 2 2 1 | 5 2 1 3 | 14 6 | (-) 1168 | -0.003953 |
| 5 2 2 1 | 6 2 1 3 | 15 6 | (-) 1169 | -0.003203 |
| 8 2 3 1 | 1 2 1 3 | 16 6 | (-) 1170 | 0.004498 |
| 2 2 5 1 | 1 1 1 2 | 17 3 | (-) 1111 | 0.003857 |
| 2 2 5 1 | 2 1 1 2 | 18 3 | (-) 1112 | 0.004615 |
| 2 2 5 1 | 2 1 2 2 | 20 3 | (-) 1114 | -0.005819 |
| 2 2 5 1 | 1 2 1 3 | 17 6 | (-) 1171 | -0.006985 |
| 2 2 5 1 | 2 2 1 3 | 18 6 | (-) 1172 | -0.003251 |
| 2 2 5 1 | 2 2 2 3 | 20 6 | (-) 1174 | -0.006985 |
| 6 1 1 2 | 2 3 3 1 | 8 9 | (+) 1222 | 0.002913 |
| 6 1 1 2 | 2 4 2 1 | 5 10 | (+) 1239 | 0.003428 |
| 6 1 1 2 | 3 4 2 1 | 6 10 | (+) 1240 | -0.006273 |
| 5 1 2 2 | 5 1 1 1 | 14 7 | (-) 1188 | 0.003019 |
| 5 1 2 2 | 5 5 1 1 | 14 11 | (-) 1268 | -0.004233 |
| 8 1 3 2 | 1 4 1 1 | 16 10 | (+) 1250 | -0.004330 |
| 8 1 3 2 | 1 4 1 1 | 16 10 | (-) 1250 | 0.005848 |
| 2 1 5 2 | 2 2 2 1 | 20 8 | (-) 1214 | 0.003375 |
| 2 1 5 2 | 2 3 1 1 | 18 9 | (+) 1232 | 0.002923 |
| 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | -0.013746 |
| 2 1 5 2 | 1 3 2 1 | 19 9 | (+) 1233 | -0.003356 |
| 2 1 5 2 | 1 3 2 1 | 19 9 | (-) 1233 | -0.004327 |
| 2 1 5 2 | 1 4 1 1 | 17 10 | (+) 1251 | -0.003014 |
| 6 4 1 3 | 2 1 1 1 | 2 12 | (-) 1276 | -0.003267 |
| 5 4 2 3 | 3 1 1 1 | 12 12 | (-) 1286 | -0.011282 |
| 6 6 1 5 | 3 3 2 1 | 6 15 | (-) 1340 | 0.011282 |
| 8 6 3 5 | 1 2 1 1 | 16 14 | (-) 1330 | 0.003267 |
| 2 6 5 5 | 1 2 2 1 | 19 14 | (+) 1333 | -0.008070 |
| 2 6 5 5 | 2 3 1 2 | 18 18 | (-) 1412 | 0.005049 |
| 7 3 1 1 | 1 2 1 2 | 1 4 | (-) 1475 | -0.011196 |
| 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 1476 | -0.003274 |
| 7 3 1 1 | 3 2 1 2 | 3 4 | (-) 1477 | 0.003045 |
| 7 3 1 1 | 1 2 2 2 | 4 4 | (-) 1478 | 0.011196 |
| 7 3 1 1 | 2 2 2 2 | 5 4 | (-) 1479 | -0.003891 |
| 8 3 2 1 | 1 2 1 2 | 10 4 | (-) 1484 | -0.005795 |
| 5 3 3 1 | 1 2 1 2 | 11 4 | (-) 1485 | -0.003105 |
| 5 3 3 1 | 2 2 1 3 | 12 6 | (+) 1526 | -0.003449 |
| 5 3 3 1 | 4 2 1 3 | 14 6 | (-) 1528 | -0.003953 |
| 5 3 3 1 | 5 2 1 3 | 15 6 | (-) 1529 | -0.006985 |
| 5 3 3 1 | 6 2 1 3 | 16 6 | (-) 1530 | -0.003203 |
| 3 3 5 1 | 1 1 1 2 | 17 3 | (-) 1471 | 0.003857 |
| 3 3 5 1 | 2 1 1 2 | 18 3 | (-) 1472 | 0.004615 |
| 3 3 5 1 | 2 1 2 2 | 20 3 | (-) 1474 | -0.005819 |
| 3 3 5 1 | 1 2 1 3 | 17 6 | (-) 1531 | 0.004498 |
| 3 3 5 1 | 2 2 1 3 | 18 6 | (-) 1532 | 0.006985 |
| 3 3 5 1 | 1 2 2 3 | 19 6 | (-) 1533 | -0.003251 |
| 5 4 3 2 | 5 1 1 1 | 15 7 | (-) 1549 | 0.003019 |
| 7 1 1 3 | 2 2 3 1 | 8 9 | (-) 1582 | 0.003267 |
| 7 1 1 3 | 3 3 2 1 | 6 10 | (+) 1600 | 0.002913 |
| 7 1 1 3 | 3 4 1 1 | 3 11 | (+) 1617 | 0.003428 |
| 7 1 1 3 | 1 4 2 1 | 4 11 | (+) 1618 | -0.006273 |
| 5 1 3 3 | 6 3 1 1 | 16 10 | (+) 1610 | 0.002923 |
| 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | -0.013746 |
| 5 1 3 3 | 4 4 1 1 | 14 11 | (+) 1628 | -0.004330 |
| 5 1 3 3 | 4 4 1 1 | 14 11 | (-) 1628 | 0.005848 |
| 5 1 3 3 | 5 4 1 1 | 15 11 | (+) 1629 | -0.003014 |
| 5 1 3 3 | 2 5 1 1 | 12 12 | (-) 1646 | -0.004233 |
| 3 1 5 3 | 2 1 2 1 | 20 8 | (-) 1574 | 0.003375 |
| 3 1 5 3 | 2 2 1 1 | 18 9 | (-) 1592 | 0.011282 |
| 3 1 5 3 | 1 3 1 1 | 17 10 | (+) 1611 | -0.003356 |
| 3 1 5 3 | 1 3 1 1 | 17 10 | (-) 1611 | -0.004327 |
| 3 1 5 3 | 2 5 2 1 | 20 12 | (-) 1654 | 0.003267 |
| 7 7 1 5 | 1 1 1 1 | 1 13 | (+) 1655 | -0.008070 |
| 8 7 2 5 | 1 1 1 1 | 10 13 | (-) 1664 | 0.011282 |
| 3 7 5 5 | 2 3 1 2 | 18 18 | (-) 1772 | 0.005049 |
| 6 4 3 1 | 1 1 1 3 | 7 3 | (+) 1803 | -0.002989 |
| 8 2 1 3 | 1 1 1 1 | 1 6 | (+) 1830 | -0.002989 |
| 8 2 1 3 | 1 1 3 1 | 3 6 | (+) 1832 | -0.004032 |
| 8 2 1 3 | 1 2 1 1 | 1 7 | (+) 1841 | -0.011180 |
| 7 2 2 3 | 1 1 1 1 | 4 6 | (+) 1833 | 0.009877 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9868
Printed all single excitations greater than 0.199483
Printed all double excitations greater than 0.002874
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.8467 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4548 %
Double Excitation Contribution (+/-): 0.0888 % / 0.4564 %
||T1||/||T2|| : 13.5057
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 | | 0.698381 |
| 7 3 | 1 1 | 22 | | -0.698381 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 5 3 2 3 | 11 13 | (-) 419 | -0.005897 |
| 5 1 1 1 | 6 3 2 3 | 12 13 | (-) 420 | 0.005663 |
| 5 1 1 1 | 1 3 3 3 | 13 13 | (-) 421 | 0.005897 |
| 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 422 | -0.005663 |
| 1 1 5 1 | 3 1 2 2 | 32 6 | (-) 202 | -0.003551 |
| 1 1 5 1 | 5 1 2 2 | 34 6 | (-) 204 | 0.003551 |
| 1 1 5 1 | 2 3 1 2 | 26 8 | (-) 264 | -0.004020 |
| 1 1 5 1 | 4 3 1 2 | 28 8 | (-) 266 | 0.004020 |
| 6 2 2 2 | 2 2 1 1 | 20 17 | (+) 564 | -0.004208 |
| 7 2 3 2 | 1 2 1 1 | 22 17 | (+) 566 | -0.003245 |
| 1 2 5 2 | 1 2 1 1 | 25 17 | (-) 569 | -0.005152 |
| 1 2 5 2 | 1 2 2 1 | 30 17 | (-) 574 | 0.009937 |
| 1 2 5 2 | 3 2 2 1 | 32 17 | (-) 576 | -0.006654 |
| 1 2 5 2 | 4 2 2 1 | 33 17 | (-) 577 | 0.013068 |
| 5 3 1 3 | 6 1 1 1 | 6 18 | (-) 584 | 0.003650 |
| 5 3 1 3 | 1 1 2 1 | 7 18 | (-) 585 | -0.003965 |
| 5 3 1 3 | 5 1 3 1 | 17 18 | (-) 595 | -0.003329 |
| 5 3 1 3 | 3 2 1 1 | 3 19 | (-) 615 | -0.005637 |
| 5 3 1 3 | 4 2 1 1 | 4 19 | (-) 616 | -0.003683 |
| 5 3 1 3 | 5 2 1 1 | 5 19 | (-) 617 | -0.003721 |
| 7 3 3 3 | 2 1 1 1 | 23 18 | (+) 601 | 0.005513 |
| 7 3 3 3 | 2 1 1 1 | 23 18 | (-) 601 | -0.008110 |
| 1 3 5 3 | 5 1 1 1 | 29 18 | (-) 607 | -0.014483 |
| 1 3 5 3 | 1 1 2 1 | 30 18 | (-) 608 | 0.003493 |
| 1 3 5 3 | 3 2 1 1 | 27 19 | (-) 639 | 0.003016 |
| 5 5 1 5 | 5 1 2 1 | 11 20 | (+) 657 | 0.004208 |
| 5 5 1 5 | 1 1 3 1 | 13 20 | (+) 659 | -0.003245 |
| 5 5 1 5 | 4 1 3 1 | 16 20 | (-) 662 | 0.005152 |
| 5 5 1 5 | 2 2 2 1 | 8 21 | (-) 688 | 0.003329 |
| 5 5 1 5 | 2 2 3 1 | 14 21 | (+) 694 | -0.005513 |
| 5 5 1 5 | 2 2 3 1 | 14 21 | (-) 694 | 0.008110 |
| 5 5 1 5 | 6 2 3 1 | 18 21 | (-) 698 | 0.014483 |
| 5 5 1 5 | 4 3 3 1 | 16 22 | (-) 730 | -0.003016 |
| 6 5 2 5 | 3 1 1 1 | 21 20 | (+) 667 | 0.006696 |
| 6 5 2 5 | 3 1 1 1 | 21 20 | (-) 667 | 0.006654 |
| 6 5 2 5 | 1 2 1 1 | 19 21 | (-) 699 | -0.003493 |
| 7 5 3 5 | 1 1 1 1 | 22 20 | (+) 668 | -0.004113 |
| 7 5 3 5 | 1 1 1 1 | 22 20 | (-) 668 | -0.013068 |
| 7 5 3 5 | 2 1 1 1 | 23 20 | (-) 669 | -0.009937 |
| 1 5 5 5 | 2 1 2 1 | 31 20 | (-) 677 | -0.003650 |
| 1 5 5 5 | 3 1 2 1 | 32 20 | (-) 678 | 0.003965 |
| 1 5 5 5 | 4 2 1 1 | 28 21 | (-) 708 | 0.005637 |
| 1 5 5 5 | 5 2 1 1 | 29 21 | (-) 709 | 0.003683 |
| 1 5 5 5 | 1 2 2 1 | 30 21 | (-) 710 | 0.003721 |
| 1 5 5 5 | 4 3 1 2 | 28 28 | (-) 946 | -0.005257 |
| 1 5 5 5 | 5 3 1 2 | 29 28 | (-) 947 | 0.003768 |
| 1 5 5 5 | 1 3 2 2 | 30 28 | (-) 948 | 0.005257 |
| 1 5 5 5 | 2 3 2 2 | 31 28 | (-) 949 | -0.003768 |
| 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 1115 | -0.003219 |
| 6 2 1 1 | 2 2 1 2 | 2 4 | (-) 1116 | 0.003139 |
| 6 2 1 1 | 3 2 1 2 | 3 4 | (-) 1117 | -0.011374 |
| 6 2 1 1 | 1 2 2 2 | 4 4 | (-) 1118 | -0.003936 |
| 6 2 1 1 | 3 2 2 2 | 6 4 | (-) 1120 | -0.003837 |
| 5 2 2 1 | 1 2 1 2 | 10 4 | (-) 1124 | -0.005428 |
| 5 2 2 1 | 2 2 1 2 | 11 4 | (-) 1125 | -0.003251 |
| 5 2 2 1 | 3 2 1 3 | 12 6 | (+) 1166 | -0.003754 |
| 5 2 2 1 | 5 2 1 3 | 14 6 | (-) 1168 | -0.003986 |
| 5 2 2 1 | 6 2 1 3 | 15 6 | (-) 1169 | -0.003037 |
| 8 2 3 1 | 1 2 1 3 | 16 6 | (-) 1170 | 0.004599 |
| 2 2 5 1 | 1 1 1 2 | 17 3 | (-) 1111 | 0.003949 |
| 2 2 5 1 | 2 1 1 2 | 18 3 | (-) 1112 | 0.004676 |
| 2 2 5 1 | 2 1 2 2 | 20 3 | (-) 1114 | -0.005745 |
| 2 2 5 1 | 1 2 1 3 | 17 6 | (-) 1171 | -0.006781 |
| 2 2 5 1 | 2 2 1 3 | 18 6 | (-) 1172 | -0.003249 |
| 6 1 1 2 | 2 3 3 1 | 8 9 | (+) 1222 | 0.002957 |
| 6 1 1 2 | 2 4 2 1 | 5 10 | (+) 1239 | 0.003000 |
| 6 1 1 2 | 3 4 2 1 | 6 10 | (+) 1240 | -0.006083 |
| 5 1 2 2 | 5 1 1 1 | 14 7 | (-) 1188 | 0.002981 |
| 5 1 2 2 | 5 3 1 1 | 14 9 | (-) 1228 | -0.005969 |
| 5 1 2 2 | 3 4 1 1 | 12 10 | (-) 1246 | 0.004539 |
| 5 1 2 2 | 5 5 1 1 | 14 11 | (-) 1268 | -0.004356 |
| 8 1 3 2 | 1 4 1 1 | 16 10 | (+) 1250 | -0.003935 |
| 8 1 3 2 | 1 4 1 1 | 16 10 | (-) 1250 | 0.006121 |
| 2 1 5 2 | 2 2 2 1 | 20 8 | (-) 1214 | 0.003280 |
| 2 1 5 2 | 2 3 1 1 | 18 9 | (+) 1232 | 0.003558 |
| 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | -0.014242 |
| 2 1 5 2 | 1 3 2 1 | 19 9 | (+) 1233 | -0.003344 |
| 2 1 5 2 | 1 3 2 1 | 19 9 | (-) 1233 | -0.004370 |
| 6 4 1 3 | 2 1 1 1 | 2 12 | (-) 1276 | -0.003123 |
| 6 4 1 3 | 2 1 3 1 | 8 12 | (-) 1282 | -0.003828 |
| 5 4 2 3 | 3 1 1 1 | 12 12 | (-) 1286 | -0.011062 |
| 8 6 3 5 | 1 2 1 1 | 16 14 | (-) 1330 | -0.003424 |
| 2 6 5 5 | 1 2 2 1 | 19 14 | (-) 1333 | -0.004139 |
| 2 6 5 5 | 2 2 2 1 | 20 14 | (-) 1334 | -0.003008 |
| 2 6 5 5 | 2 3 1 2 | 18 18 | (-) 1412 | 0.004970 |
| 7 3 1 1 | 1 2 1 2 | 1 4 | (-) 1475 | 0.003837 |
| 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 1476 | 0.003219 |
| 7 3 1 1 | 3 2 1 2 | 3 4 | (-) 1477 | -0.003139 |
| 7 3 1 1 | 1 2 2 2 | 4 4 | (-) 1478 | -0.011374 |
| 7 3 1 1 | 2 2 2 2 | 5 4 | (-) 1479 | 0.003936 |
| 8 3 2 1 | 1 2 1 2 | 10 4 | (-) 1484 | 0.005428 |
| 5 3 3 1 | 1 2 1 2 | 11 4 | (-) 1485 | 0.003251 |
| 5 3 3 1 | 2 2 1 3 | 12 6 | (+) 1526 | 0.003754 |
| 5 3 3 1 | 4 2 1 3 | 14 6 | (-) 1528 | 0.003986 |
| 5 3 3 1 | 6 2 1 3 | 16 6 | (-) 1530 | 0.003037 |
| 3 3 5 1 | 1 1 1 2 | 17 3 | (-) 1471 | -0.003949 |
| 3 3 5 1 | 2 1 1 2 | 18 3 | (-) 1472 | -0.004676 |
| 3 3 5 1 | 2 1 2 2 | 20 3 | (-) 1474 | 0.005745 |
| 3 3 5 1 | 1 2 1 3 | 17 6 | (-) 1531 | -0.004599 |
| 3 3 5 1 | 2 2 1 3 | 18 6 | (-) 1532 | -0.006781 |
| 3 3 5 1 | 1 2 2 3 | 19 6 | (-) 1533 | 0.003249 |
| 5 4 3 2 | 5 1 1 1 | 15 7 | (-) 1549 | -0.002981 |
| 7 1 1 3 | 2 2 3 1 | 8 9 | (-) 1582 | 0.003424 |
| 7 1 1 3 | 3 3 2 1 | 6 10 | (+) 1600 | -0.002957 |
| 7 1 1 3 | 1 3 3 1 | 7 10 | (-) 1601 | 0.005969 |
| 7 1 1 3 | 3 4 1 1 | 3 11 | (+) 1617 | -0.003000 |
| 7 1 1 3 | 1 4 2 1 | 4 11 | (+) 1618 | 0.006083 |
| 7 1 1 3 | 2 4 2 1 | 5 11 | (-) 1619 | -0.004539 |
| 5 1 3 3 | 2 2 1 1 | 12 9 | (-) 1586 | -0.004139 |
| 5 1 3 3 | 3 2 1 1 | 13 9 | (-) 1587 | 0.003008 |
| 5 1 3 3 | 6 3 1 1 | 16 10 | (+) 1610 | -0.003558 |
| 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | 0.014242 |
| 5 1 3 3 | 4 4 1 1 | 14 11 | (+) 1628 | 0.003935 |
| 5 1 3 3 | 4 4 1 1 | 14 11 | (-) 1628 | -0.006121 |
| 5 1 3 3 | 2 5 1 1 | 12 12 | (-) 1646 | 0.004356 |
| 3 1 5 3 | 2 1 2 1 | 20 8 | (-) 1574 | -0.003280 |
| 3 1 5 3 | 1 3 1 1 | 17 10 | (+) 1611 | 0.003344 |
| 3 1 5 3 | 1 3 1 1 | 17 10 | (-) 1611 | 0.004370 |
| 3 1 5 3 | 2 5 2 1 | 20 12 | (-) 1654 | -0.003123 |
| 7 7 1 5 | 1 1 1 1 | 1 13 | (-) 1655 | -0.003828 |
| 8 7 2 5 | 1 1 1 1 | 10 13 | (-) 1664 | -0.011062 |
| 3 7 5 5 | 2 3 1 2 | 18 18 | (-) 1772 | -0.004970 |
| 6 4 3 1 | 1 1 1 3 | 7 3 | (+) 1803 | 0.004836 |
| 6 4 3 1 | 1 1 1 3 | 7 3 | (-) 1803 | 0.006598 |
| 6 4 3 1 | 2 1 1 3 | 8 3 | (+) 1804 | 0.003042 |
| 6 4 3 1 | 2 1 1 3 | 8 3 | (-) 1804 | 0.003996 |
| 4 4 5 1 | 1 1 2 3 | 11 3 | (-) 1807 | -0.004508 |
| 8 3 1 2 | 1 1 3 1 | 3 4 | (+) 1810 | 0.004332 |
| 8 3 1 2 | 1 1 3 1 | 3 4 | (-) 1810 | 0.007052 |
| 6 3 3 2 | 3 1 1 1 | 9 4 | (-) 1816 | -0.003563 |
| 8 2 1 3 | 1 1 1 1 | 1 6 | (+) 1830 | -0.004836 |
| 8 2 1 3 | 1 1 1 1 | 1 6 | (-) 1830 | -0.006598 |
| 8 2 1 3 | 1 1 2 1 | 2 6 | (+) 1831 | -0.003042 |
| 8 2 1 3 | 1 1 2 1 | 2 6 | (-) 1831 | -0.003996 |
| 8 2 1 3 | 1 1 3 1 | 3 6 | (+) 1832 | 0.006696 |
| 8 2 1 3 | 1 1 3 1 | 3 6 | (-) 1832 | 0.004508 |
| 8 2 1 3 | 1 2 1 1 | 1 7 | (-) 1841 | 0.003563 |
| 7 2 2 3 | 1 1 1 1 | 4 6 | (+) 1833 | -0.004113 |
| 6 2 3 3 | 2 1 1 1 | 8 6 | (+) 1837 | -0.004332 |
| 6 2 3 3 | 2 1 1 1 | 8 6 | (-) 1837 | -0.007052 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9899
Printed all single excitations greater than 0.199454
Printed all double excitations greater than 0.002954
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.276008
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.276115 7.513461
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.276115
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.276114 7.513456
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -109.011779679891589
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5135 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4842 %
Double Excitation Contribution (+/-): 0.1311 % / 0.3847 %
||T1||/||T2|| : 13.8880
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 | | 0.696282 |
| 7 3 | 1 1 | 22 | | 0.696282 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 5 3 2 3 | 11 13 | (-) 419 | -0.006099 |
| 5 1 1 1 | 6 3 2 3 | 12 13 | (-) 420 | 0.005658 |
| 5 1 1 1 | 1 3 3 3 | 13 13 | (-) 421 | -0.006099 |
| 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 422 | 0.005658 |
| 1 1 5 1 | 3 1 2 2 | 32 6 | (-) 202 | -0.003942 |
| 1 1 5 1 | 5 1 2 2 | 34 6 | (-) 204 | -0.003942 |
| 1 1 5 1 | 2 3 1 2 | 26 8 | (-) 264 | -0.003756 |
| 1 1 5 1 | 4 3 1 2 | 28 8 | (-) 266 | -0.003756 |
| 6 2 2 2 | 2 2 1 1 | 20 17 | (+) 564 | -0.003731 |
| 7 2 3 2 | 1 2 1 1 | 22 17 | (+) 566 | -0.002987 |
| 1 2 5 2 | 1 2 1 1 | 25 17 | (-) 569 | -0.004570 |
| 1 2 5 2 | 1 2 2 1 | 30 17 | (-) 574 | 0.010325 |
| 1 2 5 2 | 3 2 2 1 | 32 17 | (-) 576 | 0.008347 |
| 1 2 5 2 | 4 2 2 1 | 33 17 | (-) 577 | -0.002914 |
| 5 3 1 3 | 1 1 2 1 | 7 18 | (-) 585 | -0.003335 |
| 5 3 1 3 | 5 1 3 1 | 17 18 | (-) 595 | -0.002976 |
| 5 3 1 3 | 3 2 1 1 | 3 19 | (-) 615 | -0.005990 |
| 5 3 1 3 | 4 2 1 1 | 4 19 | (-) 616 | -0.003484 |
| 5 3 1 3 | 5 2 1 1 | 5 19 | (-) 617 | -0.003620 |
| 7 3 3 3 | 2 1 1 1 | 23 18 | (+) 601 | 0.005730 |
| 7 3 3 3 | 2 1 1 1 | 23 18 | (-) 601 | -0.008182 |
| 5 5 1 5 | 5 1 2 1 | 11 20 | (+) 657 | -0.003731 |
| 5 5 1 5 | 1 1 3 1 | 13 20 | (+) 659 | 0.002987 |
| 5 5 1 5 | 4 1 3 1 | 16 20 | (-) 662 | -0.004570 |
| 5 5 1 5 | 2 2 2 1 | 8 21 | (-) 688 | -0.002976 |
| 5 5 1 5 | 2 2 3 1 | 14 21 | (+) 694 | 0.005730 |
| 5 5 1 5 | 2 2 3 1 | 14 21 | (-) 694 | -0.008182 |
| 5 5 1 5 | 6 2 3 1 | 18 21 | (+) 698 | 0.011174 |
| 6 5 2 5 | 3 1 1 1 | 21 20 | (+) 667 | 0.004033 |
| 6 5 2 5 | 3 1 1 1 | 21 20 | (-) 667 | 0.008347 |
| 7 5 3 5 | 1 1 1 1 | 22 20 | (+) 668 | -0.009877 |
| 7 5 3 5 | 1 1 1 1 | 22 20 | (-) 668 | -0.002914 |
| 7 5 3 5 | 2 1 1 1 | 23 20 | (-) 669 | 0.010325 |
| 1 5 5 5 | 3 1 2 1 | 32 20 | (-) 678 | -0.003335 |
| 1 5 5 5 | 4 2 1 1 | 28 21 | (-) 708 | -0.005990 |
| 1 5 5 5 | 5 2 1 1 | 29 21 | (-) 709 | -0.003484 |
| 1 5 5 5 | 1 2 2 1 | 30 21 | (-) 710 | -0.003620 |
| 1 5 5 5 | 4 3 1 2 | 28 28 | (-) 946 | -0.005419 |
| 1 5 5 5 | 5 3 1 2 | 29 28 | (-) 947 | 0.003901 |
| 1 5 5 5 | 1 3 2 2 | 30 28 | (-) 948 | -0.005419 |
| 1 5 5 5 | 2 3 2 2 | 31 28 | (-) 949 | 0.003901 |
| 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 1115 | -0.003272 |
| 6 2 1 1 | 2 2 1 2 | 2 4 | (-) 1116 | 0.003044 |
| 6 2 1 1 | 3 2 1 2 | 3 4 | (-) 1117 | -0.011194 |
| 6 2 1 1 | 1 2 2 2 | 4 4 | (-) 1118 | -0.003891 |
| 6 2 1 1 | 3 2 2 2 | 6 4 | (-) 1120 | -0.011194 |
| 5 2 2 1 | 1 2 1 2 | 10 4 | (-) 1124 | -0.005792 |
| 5 2 2 1 | 2 2 1 2 | 11 4 | (-) 1125 | -0.003103 |
| 5 2 2 1 | 3 2 1 3 | 12 6 | (+) 1166 | -0.003448 |
| 5 2 2 1 | 5 2 1 3 | 14 6 | (-) 1168 | -0.003953 |
| 5 2 2 1 | 6 2 1 3 | 15 6 | (-) 1169 | -0.003199 |
| 8 2 3 1 | 1 2 1 3 | 16 6 | (-) 1170 | 0.004495 |
| 2 2 5 1 | 1 1 1 2 | 17 3 | (-) 1111 | 0.003855 |
| 2 2 5 1 | 2 1 1 2 | 18 3 | (-) 1112 | 0.004615 |
| 2 2 5 1 | 2 1 2 2 | 20 3 | (-) 1114 | -0.005818 |
| 2 2 5 1 | 1 2 1 3 | 17 6 | (-) 1171 | -0.006984 |
| 2 2 5 1 | 2 2 1 3 | 18 6 | (-) 1172 | -0.003251 |
| 2 2 5 1 | 2 2 2 3 | 20 6 | (-) 1174 | -0.006984 |
| 6 1 1 2 | 2 3 3 1 | 8 9 | (+) 1222 | 0.002913 |
| 6 1 1 2 | 2 4 2 1 | 5 10 | (+) 1239 | 0.003425 |
| 6 1 1 2 | 3 4 2 1 | 6 10 | (+) 1240 | -0.006274 |
| 5 1 2 2 | 5 1 1 1 | 14 7 | (-) 1188 | 0.003018 |
| 5 1 2 2 | 5 5 1 1 | 14 11 | (-) 1268 | -0.004230 |
| 8 1 3 2 | 1 4 1 1 | 16 10 | (+) 1250 | -0.004326 |
| 8 1 3 2 | 1 4 1 1 | 16 10 | (-) 1250 | 0.005845 |
| 2 1 5 2 | 2 2 2 1 | 20 8 | (-) 1214 | 0.003375 |
| 2 1 5 2 | 2 3 1 1 | 18 9 | (+) 1232 | 0.002918 |
| 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | -0.013734 |
| 2 1 5 2 | 1 3 2 1 | 19 9 | (+) 1233 | -0.003357 |
| 2 1 5 2 | 1 3 2 1 | 19 9 | (-) 1233 | -0.004324 |
| 2 1 5 2 | 1 4 1 1 | 17 10 | (+) 1251 | -0.003011 |
| 6 4 1 3 | 2 1 1 1 | 2 12 | (-) 1276 | -0.003266 |
| 5 4 2 3 | 3 1 1 1 | 12 12 | (-) 1286 | -0.011280 |
| 6 6 1 5 | 3 3 2 1 | 6 15 | (-) 1340 | 0.011280 |
| 8 6 3 5 | 1 2 1 1 | 16 14 | (-) 1330 | 0.003266 |
| 2 6 5 5 | 1 2 2 1 | 19 14 | (+) 1333 | -0.008066 |
| 2 6 5 5 | 2 3 1 2 | 18 18 | (-) 1412 | 0.005048 |
| 7 3 1 1 | 1 2 1 2 | 1 4 | (-) 1475 | -0.011194 |
| 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 1476 | -0.003272 |
| 7 3 1 1 | 3 2 1 2 | 3 4 | (-) 1477 | 0.003044 |
| 7 3 1 1 | 1 2 2 2 | 4 4 | (-) 1478 | 0.011194 |
| 7 3 1 1 | 2 2 2 2 | 5 4 | (-) 1479 | -0.003891 |
| 8 3 2 1 | 1 2 1 2 | 10 4 | (-) 1484 | -0.005792 |
| 5 3 3 1 | 1 2 1 2 | 11 4 | (-) 1485 | -0.003103 |
| 5 3 3 1 | 2 2 1 3 | 12 6 | (+) 1526 | -0.003448 |
| 5 3 3 1 | 4 2 1 3 | 14 6 | (-) 1528 | -0.003953 |
| 5 3 3 1 | 5 2 1 3 | 15 6 | (-) 1529 | -0.006984 |
| 5 3 3 1 | 6 2 1 3 | 16 6 | (-) 1530 | -0.003199 |
| 3 3 5 1 | 1 1 1 2 | 17 3 | (-) 1471 | 0.003855 |
| 3 3 5 1 | 2 1 1 2 | 18 3 | (-) 1472 | 0.004615 |
| 3 3 5 1 | 2 1 2 2 | 20 3 | (-) 1474 | -0.005818 |
| 3 3 5 1 | 1 2 1 3 | 17 6 | (-) 1531 | 0.004495 |
| 3 3 5 1 | 2 2 1 3 | 18 6 | (-) 1532 | 0.006984 |
| 3 3 5 1 | 1 2 2 3 | 19 6 | (-) 1533 | -0.003251 |
| 5 4 3 2 | 5 1 1 1 | 15 7 | (-) 1549 | 0.003018 |
| 7 1 1 3 | 2 2 3 1 | 8 9 | (-) 1582 | 0.003266 |
| 7 1 1 3 | 3 3 2 1 | 6 10 | (+) 1600 | 0.002913 |
| 7 1 1 3 | 3 4 1 1 | 3 11 | (+) 1617 | 0.003425 |
| 7 1 1 3 | 1 4 2 1 | 4 11 | (+) 1618 | -0.006274 |
| 5 1 3 3 | 6 3 1 1 | 16 10 | (+) 1610 | 0.002918 |
| 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | -0.013734 |
| 5 1 3 3 | 4 4 1 1 | 14 11 | (+) 1628 | -0.004326 |
| 5 1 3 3 | 4 4 1 1 | 14 11 | (-) 1628 | 0.005845 |
| 5 1 3 3 | 5 4 1 1 | 15 11 | (+) 1629 | -0.003011 |
| 5 1 3 3 | 2 5 1 1 | 12 12 | (-) 1646 | -0.004230 |
| 3 1 5 3 | 2 1 2 1 | 20 8 | (-) 1574 | 0.003375 |
| 3 1 5 3 | 2 2 1 1 | 18 9 | (-) 1592 | 0.011280 |
| 3 1 5 3 | 1 3 1 1 | 17 10 | (+) 1611 | -0.003357 |
| 3 1 5 3 | 1 3 1 1 | 17 10 | (-) 1611 | -0.004324 |
| 3 1 5 3 | 2 5 2 1 | 20 12 | (-) 1654 | 0.003266 |
| 7 7 1 5 | 1 1 1 1 | 1 13 | (+) 1655 | -0.008066 |
| 8 7 2 5 | 1 1 1 1 | 10 13 | (-) 1664 | 0.011280 |
| 3 7 5 5 | 2 3 1 2 | 18 18 | (-) 1772 | 0.005048 |
| 6 4 3 1 | 1 1 1 3 | 7 3 | (+) 1803 | -0.002987 |
| 8 2 1 3 | 1 1 1 1 | 1 6 | (+) 1830 | -0.002987 |
| 8 2 1 3 | 1 1 3 1 | 3 6 | (+) 1832 | -0.004033 |
| 8 2 1 3 | 1 2 1 1 | 1 7 | (+) 1841 | -0.011174 |
| 7 2 2 3 | 1 1 1 1 | 4 6 | (+) 1833 | 0.009877 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9868
Printed all single excitations greater than 0.199484
Printed all double excitations greater than 0.002873
*******************************************************************************
--------------------------
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= 0.910421
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3438328815 9.3561686421
2 0.8249693520 22.4485579995
3 0.8578099531 23.3421962118
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -108.944061231517338
@@ 6 2 -108.462924760971205
@@ 6 3 -108.430084159943647
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.3562 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6904 %
Double Excitation Contribution : 7.3096 %
||T1||/||T2|| : 3.5610
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 | | 0.954983 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 6 2 2 1 | 12 8 | 250 | -0.059443 |
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.175477 |
| 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.110440 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.066284 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9813
Printed all single excitations greater than 0.192552
Printed all double excitations greater than 0.054073
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.4486 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 46.5770 %
Double Excitation Contribution : 53.4230 %
||T1||/||T2|| : 0.9337
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 | | 0.519776 |
| 6 1 | 1 2 | 4 | | 0.403880 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.560715 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.392919 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9498
Printed all single excitations greater than 0.136495
Printed all double excitations greater than 0.146182
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.3422 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 68.3590 %
Double Excitation Contribution : 31.6410 %
||T1||/||T2|| : 1.4698
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 | | -0.790098 |
| 6 1 | 1 2 | 4 | | 0.207693 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.262812 |
| 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.143619 |
| 7 4 2 2 | 1 1 1 1 | 4 7 | 1482 | -0.235279 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.354471 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9686
Printed all single excitations greater than 0.165359
Printed all double excitations greater than 0.112501
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= 0.857810
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.343947 9.359269
2 0.826099 22.479309
3 0.858568 23.362813
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= 0.858568
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.343945 9.359233
2 0.826083 22.478871
3 0.858557 23.362527
Converged root to diff. 0.000011 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -108.429337034319786
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.3592 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7254 %
Double Excitation Contribution : 7.2746 %
||T1||/||T2|| : 3.5702
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 | | 0.955166 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 6 2 2 1 | 12 8 | 250 | -0.059371 |
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.174968 |
| 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.110089 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.066087 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9813
Printed all single excitations greater than 0.192588
Printed all double excitations greater than 0.053943
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.4789 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 47.7721 %
Double Excitation Contribution : 52.2279 %
||T1||/||T2|| : 0.9564
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 | | 0.532957 |
| 6 1 | 1 2 | 4 | | 0.401673 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.554795 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.386479 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9500
Printed all single excitations greater than 0.138235
Printed all double excitations greater than 0.144538
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.3625 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 67.5131 %
Double Excitation Contribution : 32.4869 %
||T1||/||T2|| : 1.4416
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 | | -0.782455 |
| 6 1 | 1 2 | 4 | | 0.215782 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.272488 |
| 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.145473 |
| 7 4 2 2 | 1 1 1 1 | 4 7 | 1482 | -0.232982 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.359997 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9685
Printed all single excitations greater than 0.164333
Printed all double excitations greater than 0.113995
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= 0.826083
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.344015 9.361126
2 0.826743 22.496828
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= 0.826743
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.344014 9.361095
2 0.826730 22.496467
Converged root to diff. 0.000013 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -108.461164130733692
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.3611 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7459 %
Double Excitation Contribution : 7.2541 %
||T1||/||T2|| : 3.5757
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 | | 0.955274 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 6 2 2 1 | 12 8 | 250 | -0.059337 |
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.174671 |
| 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.109870 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.065980 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9813
Printed all single excitations greater than 0.192609
Printed all double excitations greater than 0.053867
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.4965 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 48.5008 %
Double Excitation Contribution : 51.4992 %
||T1||/||T2|| : 0.9705
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 | | 0.540934 |
| 6 1 | 1 2 | 4 | | 0.400202 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.551129 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.382534 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9502
Printed all single excitations greater than 0.139285
Printed all double excitations greater than 0.143526
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.344014
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.344984 9.387487
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.344984
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.344982 9.387447
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 -108.942911770143112
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.3874 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9950 %
Double Excitation Contribution : 7.0050 %
||T1||/||T2|| : 3.6436
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 | | 0.956588 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 6 2 2 1 | 12 8 | 250 | -0.058864 |
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.171041 |
| 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.107278 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.064617 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9816
Printed all single excitations greater than 0.192868
Printed all double excitations greater than 0.052934
*******************************************************************************
--------------------------
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= 0.861909
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2917397003 7.9386410737
2 0.7759164673 21.1137611069
3 0.8077996036 21.9813453780
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -108.996154412717232
@@ 6 2 -108.511977645687068
@@ 6 3 -108.480094509407920
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9386 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5371 %
Double Excitation Contribution (+/-): 0.2751 % / 1.1879 %
||T1||/||T2|| : 8.2071
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 | | 0.983786 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | 0.036065 |
| 6 4 2 3 | 2 1 1 1 | 20 12 | (-) 394 | 0.063683 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | -0.034319 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | (-) 1536 | -0.028432 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9875
Printed all single excitations greater than 0.198532
Printed all double excitations greater than 0.024190
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.1138 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 17.3059 %
Double Excitation Contribution (+/-): 15.7207 % / 66.9734 %
||T1||/||T2|| : 0.4575
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 | | 0.342981 |
| 6 1 | 1 2 | 4 | | 0.192420 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | -0.534743 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | -0.385936 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | (-) 1536 | -0.584121 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9648
Printed all single excitations greater than 0.083201
Printed all double excitations greater than 0.181873
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.9813 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5699 %
Double Excitation Contribution (+/-): 0.2351 % / 5.1949 %
||T1||/||T2|| : 4.1732
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 | | 0.920117 |
| 6 1 | 1 2 | 4 | | -0.227034 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | -0.050141 |
| 7 4 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.154555 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | (-) 1536 | 0.122196 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9693
Printed all single excitations greater than 0.194494
Printed all double excitations greater than 0.046605
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= 0.807800
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.291873 7.942269
2 0.777527 21.157576
3 0.808281 21.994439
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= 0.808281
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.291873 7.942257
2 0.777514 21.157221
3 0.808278 21.994373
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 -108.479615764248251
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9423 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5422 %
Double Excitation Contribution (+/-): 0.2741 % / 1.1836 %
||T1||/||T2|| : 8.2218
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 | | 0.983810 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | 0.036006 |
| 6 4 2 3 | 2 1 1 1 | 20 12 | (-) 394 | 0.063517 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | -0.034231 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | (-) 1536 | -0.028331 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9875
Printed all single excitations greater than 0.198537
Printed all double excitations greater than 0.024148
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.1572 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 18.0098 %
Double Excitation Contribution (+/-): 15.5123 % / 66.4779 %
||T1||/||T2|| : 0.4687
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 | | 0.353002 |
| 6 1 | 1 2 | 4 | | 0.192074 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | -0.532636 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | -0.383306 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | (-) 1536 | -0.582147 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9649
Printed all single excitations greater than 0.084876
Printed all double excitations greater than 0.181097
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.9944 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6396 %
Double Excitation Contribution (+/-): 0.2424 % / 5.1181 %
||T1||/||T2|| : 4.2018
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 | | 0.920249 |
| 6 1 | 1 2 | 4 | | -0.228019 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | -0.046882 |
| 7 4 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.152438 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | (-) 1536 | 0.123220 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9693
Printed all single excitations greater than 0.194566
Printed all double excitations greater than 0.046305
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= 0.777514
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.291943 7.944180
2 0.778395 21.181207
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= 0.778395
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.291942 7.944158
2 0.778373 21.180612
Converged root to diff. 0.000022 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -108.509520936196225
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9442 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5446 %
Double Excitation Contribution (+/-): 0.2738 % / 1.1816 %
||T1||/||T2|| : 8.2286
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 | | 0.983821 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | 0.035976 |
| 6 4 2 3 | 2 1 1 1 | 20 12 | (-) 394 | 0.063441 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | -0.034200 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | (-) 1536 | -0.028280 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9875
Printed all single excitations greater than 0.198539
Printed all double excitations greater than 0.024128
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.1806 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 18.4293 %
Double Excitation Contribution (+/-): 15.3862 % / 66.1845 %
||T1||/||T2|| : 0.4753
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 | | 0.358932 |
| 6 1 | 1 2 | 4 | | 0.191709 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | -0.531469 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | -0.381704 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | (-) 1536 | -0.580906 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9650
Printed all single excitations greater than 0.085859
Printed all double excitations greater than 0.180633
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.291942
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.292985 7.972536
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.292985
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.292985 7.972516
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -108.994909526691146
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9725 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5832 %
Double Excitation Contribution (+/-): 0.2668 % / 1.1500 %
||T1||/||T2|| : 8.3416
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 7 | | 0.984004 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | 0.035515 |
| 6 4 2 3 | 2 1 1 1 | 20 12 | (-) 394 | 0.062154 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | -0.033481 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | (-) 1536 | -0.027548 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9876
Printed all single excitations greater than 0.198578
Printed all double excitations greater than 0.023806
*******************************************************************************
--------------------------
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= 0.910421
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3438328815 9.3561686421
2 0.8249693520 22.4485579995
3 0.8578099531 23.3421962118
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -108.944061231517338
@@ 7 2 -108.462924760971205
@@ 7 3 -108.430084159943647
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.3562 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6904 %
Double Excitation Contribution : 7.3096 %
||T1||/||T2|| : 3.5610
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 | | 0.954983 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 1 2 1 | 12 8 | 250 | -0.059443 |
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.175477 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.110440 |
| 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.066284 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9813
Printed all single excitations greater than 0.192552
Printed all double excitations greater than 0.054073
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.4486 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 46.5770 %
Double Excitation Contribution : 53.4230 %
||T1||/||T2|| : 0.9337
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 | | 0.519776 |
| 7 1 | 1 2 | 4 | | 0.403880 |
+-----------------------------------------------------------------------------+
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.560715 |
| 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.392919 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9498
Printed all single excitations greater than 0.136495
Printed all double excitations greater than 0.146182
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.3422 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 68.3590 %
Double Excitation Contribution : 31.6410 %
||T1||/||T2|| : 1.4698
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 | | -0.790098 |
| 7 1 | 1 2 | 4 | | 0.207693 |
+-----------------------------------------------------------------------------+
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.262812 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.143619 |
| 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.354471 |
| 8 4 1 3 | 1 1 3 1 | 3 12 | 1536 | -0.235279 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9686
Printed all single excitations greater than 0.165359
Printed all double excitations greater than 0.112501
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= 0.857810
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.343947 9.359269
2 0.826099 22.479309
3 0.858568 23.362813
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= 0.858568
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.343945 9.359233
2 0.826083 22.478871
3 0.858557 23.362527
Converged root to diff. 0.000011 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -108.429337034319786
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.3592 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7254 %
Double Excitation Contribution : 7.2746 %
||T1||/||T2|| : 3.5702
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 | | 0.955166 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 1 2 1 | 12 8 | 250 | -0.059371 |
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.174968 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.110089 |
| 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.066087 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9813
Printed all single excitations greater than 0.192588
Printed all double excitations greater than 0.053943
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.4789 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 47.7721 %
Double Excitation Contribution : 52.2279 %
||T1||/||T2|| : 0.9564
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 | | 0.532957 |
| 7 1 | 1 2 | 4 | | 0.401673 |
+-----------------------------------------------------------------------------+
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.554795 |
| 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.386479 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9500
Printed all single excitations greater than 0.138235
Printed all double excitations greater than 0.144538
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.3625 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 67.5131 %
Double Excitation Contribution : 32.4869 %
||T1||/||T2|| : 1.4416
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 | | -0.782455 |
| 7 1 | 1 2 | 4 | | 0.215782 |
+-----------------------------------------------------------------------------+
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.272488 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.145473 |
| 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.359997 |
| 8 4 1 3 | 1 1 3 1 | 3 12 | 1536 | -0.232982 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9685
Printed all single excitations greater than 0.164333
Printed all double excitations greater than 0.113995
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= 0.826083
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.344015 9.361126
2 0.826743 22.496828
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= 0.826743
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.344014 9.361095
2 0.826730 22.496467
Converged root to diff. 0.000013 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -108.461164130733692
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.3611 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7459 %
Double Excitation Contribution : 7.2541 %
||T1||/||T2|| : 3.5757
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 | | 0.955274 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 1 2 1 | 12 8 | 250 | -0.059337 |
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.174671 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.109870 |
| 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.065980 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9813
Printed all single excitations greater than 0.192609
Printed all double excitations greater than 0.053867
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.4965 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 48.5008 %
Double Excitation Contribution : 51.4992 %
||T1||/||T2|| : 0.9705
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 | | 0.540934 |
| 7 1 | 1 2 | 4 | | 0.400202 |
+-----------------------------------------------------------------------------+
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.551129 |
| 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.382534 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9502
Printed all single excitations greater than 0.139285
Printed all double excitations greater than 0.143526
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.344014
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.344984 9.387487
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.344984
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.344982 9.387447
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 -108.942911770143112
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.3874 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9950 %
Double Excitation Contribution : 7.0050 %
||T1||/||T2|| : 3.6436
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 | | 0.956588 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 1 2 1 | 12 8 | 250 | -0.058864 |
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.171041 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.107278 |
| 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.064617 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9816
Printed all single excitations greater than 0.192868
Printed all double excitations greater than 0.052934
*******************************************************************************
--------------------------
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= 0.861909
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2917397003 7.9386410737
2 0.7759164673 21.1137611069
3 0.8077996036 21.9813453780
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -108.996154412717232
@@ 7 2 -108.511977645687068
@@ 7 3 -108.480094509407920
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9386 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5371 %
Double Excitation Contribution (+/-): 0.2751 % / 1.1879 %
||T1||/||T2|| : 8.2071
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 | | 0.983786 |
+-----------------------------------------------------------------------------+
| 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | 0.036065 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | 0.034319 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | (-) 340 | 0.063683 |
| 7 1 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.028432 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9875
Printed all single excitations greater than 0.198532
Printed all double excitations greater than 0.024190
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.1138 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 17.3059 %
Double Excitation Contribution (+/-): 15.7207 % / 66.9734 %
||T1||/||T2|| : 0.4575
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 | | 0.342981 |
| 7 1 | 1 2 | 4 | | 0.192420 |
+-----------------------------------------------------------------------------+
| 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | -0.534743 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | 0.385936 |
| 7 1 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.584121 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9648
Printed all single excitations greater than 0.083201
Printed all double excitations greater than 0.181873
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.9813 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5699 %
Double Excitation Contribution (+/-): 0.2351 % / 5.1949 %
||T1||/||T2|| : 4.1732
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 | | 0.920117 |
| 7 1 | 1 2 | 4 | | -0.227034 |
+-----------------------------------------------------------------------------+
| 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | -0.050141 |
| 7 1 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | 0.122196 |
| 8 4 1 3 | 1 1 3 1 | 3 12 | (-) 1536 | -0.154555 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9693
Printed all single excitations greater than 0.194494
Printed all double excitations greater than 0.046605
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= 0.807800
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.291873 7.942269
2 0.777527 21.157576
3 0.808281 21.994439
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= 0.808281
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.291873 7.942257
2 0.777514 21.157221
3 0.808278 21.994373
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 -108.479615764248237
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9423 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5422 %
Double Excitation Contribution (+/-): 0.2741 % / 1.1836 %
||T1||/||T2|| : 8.2218
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 | | 0.983810 |
+-----------------------------------------------------------------------------+
| 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | 0.036006 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | 0.034231 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | (-) 340 | 0.063517 |
| 7 1 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.028331 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9875
Printed all single excitations greater than 0.198537
Printed all double excitations greater than 0.024148
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.1572 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 18.0098 %
Double Excitation Contribution (+/-): 15.5123 % / 66.4779 %
||T1||/||T2|| : 0.4687
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 | | 0.353002 |
| 7 1 | 1 2 | 4 | | 0.192074 |
+-----------------------------------------------------------------------------+
| 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | -0.532636 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | 0.383306 |
| 7 1 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.582147 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9649
Printed all single excitations greater than 0.084876
Printed all double excitations greater than 0.181097
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.9944 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6396 %
Double Excitation Contribution (+/-): 0.2424 % / 5.1181 %
||T1||/||T2|| : 4.2018
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 | | 0.920249 |
| 7 1 | 1 2 | 4 | | -0.228019 |
+-----------------------------------------------------------------------------+
| 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | -0.046882 |
| 7 1 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | 0.123220 |
| 8 4 1 3 | 1 1 3 1 | 3 12 | (-) 1536 | -0.152438 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9693
Printed all single excitations greater than 0.194566
Printed all double excitations greater than 0.046305
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= 0.777514
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.291943 7.944180
2 0.778395 21.181207
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= 0.778395
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.291942 7.944158
2 0.778373 21.180612
Converged root to diff. 0.000022 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -108.509520936196225
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9442 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5446 %
Double Excitation Contribution (+/-): 0.2738 % / 1.1816 %
||T1||/||T2|| : 8.2286
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 | | 0.983821 |
+-----------------------------------------------------------------------------+
| 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | 0.035976 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | 0.034200 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | (-) 340 | 0.063441 |
| 7 1 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.028280 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9875
Printed all single excitations greater than 0.198539
Printed all double excitations greater than 0.024128
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.1806 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 18.4293 %
Double Excitation Contribution (+/-): 15.3862 % / 66.1845 %
||T1||/||T2|| : 0.4753
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 | | 0.358932 |
| 7 1 | 1 2 | 4 | | 0.191709 |
+-----------------------------------------------------------------------------+
| 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | -0.531469 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | 0.381704 |
| 7 1 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.580906 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9650
Printed all single excitations greater than 0.085859
Printed all double excitations greater than 0.180633
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.291942
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.292985 7.972536
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.292985
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.292985 7.972516
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -108.994909526691146
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9725 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5832 %
Double Excitation Contribution (+/-): 0.2668 % / 1.1500 %
||T1||/||T2|| : 8.3416
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 7 | | 0.984004 |
+-----------------------------------------------------------------------------+
| 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | 0.035515 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | 0.033481 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | (-) 340 | 0.062154 |
| 7 1 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.027548 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9876
Printed all single excitations greater than 0.198578
Printed all double excitations greater than 0.023806
*******************************************************************************
--------------------------
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= 1.033494
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3630542955 9.8792099240
2 0.3771497569 10.2627669385
3 0.9252930460 25.1785045822
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -108.924839817499091
@@ 8 2 -108.910744356145798
@@ 8 3 -108.362601066974591
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.8792 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9686 %
Double Excitation Contribution : 2.0314 %
||T1||/||T2|| : 6.9445
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 | | -0.694969 |
| 7 2 | 1 1 | 4 | | 0.694969 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 2 1 2 3 | 8 3 | 76 | -0.007406 |
| 5 4 1 1 | 4 1 2 3 | 10 3 | 78 | 0.007406 |
| 7 4 3 1 | 3 1 1 2 | 24 2 | 58 | -0.006371 |
| 1 4 5 1 | 2 1 1 2 | 26 2 | 60 | 0.006371 |
| 6 3 2 2 | 1 1 1 1 | 19 4 | 121 | -0.011048 |
| 6 3 2 2 | 2 1 1 1 | 20 4 | 122 | 0.010755 |
| 6 3 2 2 | 3 1 1 1 | 21 4 | 123 | 0.011048 |
| 7 3 3 2 | 1 1 1 1 | 22 4 | 124 | -0.010755 |
| 1 3 5 2 | 4 2 1 1 | 28 5 | 164 | -0.012762 |
| 1 3 5 2 | 5 2 1 1 | 29 5 | 165 | -0.008063 |
| 1 3 5 2 | 1 2 2 1 | 30 5 | 166 | 0.018790 |
| 1 3 5 2 | 2 2 2 1 | 31 5 | 167 | -0.014598 |
| 1 3 5 2 | 3 2 2 1 | 32 5 | 168 | -0.015490 |
| 1 3 5 2 | 4 2 2 1 | 33 5 | 169 | 0.020798 |
| 5 2 1 3 | 1 1 1 1 | 1 6 | 171 | -0.014211 |
| 5 2 1 3 | 5 1 1 1 | 5 6 | 175 | 0.015784 |
| 5 2 1 3 | 6 1 1 1 | 6 6 | 176 | -0.005811 |
| 5 2 1 3 | 1 1 2 1 | 7 6 | 177 | -0.014455 |
| 5 2 1 3 | 2 1 2 1 | 8 6 | 178 | 0.006813 |
| 5 2 1 3 | 1 2 1 1 | 1 7 | 205 | 0.005811 |
| 6 2 2 3 | 3 1 1 1 | 21 6 | 191 | 0.012762 |
| 7 2 3 3 | 1 1 1 1 | 22 6 | 192 | 0.008063 |
| 7 2 3 3 | 2 1 1 1 | 23 6 | 193 | 0.015490 |
| 7 2 3 3 | 3 1 1 1 | 24 6 | 194 | -0.020798 |
| 1 2 5 3 | 1 1 1 1 | 25 6 | 195 | -0.018790 |
| 1 2 5 3 | 2 1 1 1 | 26 6 | 196 | 0.014598 |
| 1 2 5 3 | 4 1 1 1 | 28 6 | 198 | 0.014211 |
| 1 2 5 3 | 3 1 2 1 | 32 6 | 202 | 0.014455 |
| 1 2 5 3 | 4 1 2 1 | 33 6 | 203 | -0.006813 |
| 1 2 5 3 | 5 1 2 1 | 34 6 | 204 | -0.015784 |
| 5 8 1 5 | 2 1 1 2 | 2 9 | 274 | -0.009911 |
| 5 8 1 5 | 3 1 1 2 | 3 9 | 275 | 0.007137 |
| 5 8 1 5 | 4 1 1 2 | 4 9 | 276 | 0.009911 |
| 5 8 1 5 | 5 1 1 2 | 5 9 | 277 | -0.007137 |
| 6 3 1 1 | 1 2 1 2 | 1 4 | 367 | -0.022122 |
| 6 3 1 1 | 2 2 1 2 | 2 4 | 368 | -0.006812 |
| 6 3 1 1 | 1 2 2 2 | 4 4 | 370 | 0.022122 |
| 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | -0.010651 |
| 5 3 2 1 | 2 2 1 2 | 11 4 | 377 | -0.006704 |
| 5 3 2 1 | 5 2 1 3 | 14 6 | 420 | -0.008071 |
| 5 3 2 1 | 6 2 1 3 | 15 6 | 421 | -0.013709 |
| 2 3 5 1 | 1 1 1 2 | 17 3 | 363 | 0.007755 |
| 2 3 5 1 | 2 1 1 2 | 18 3 | 364 | 0.009568 |
| 2 3 5 1 | 2 1 2 2 | 20 3 | 366 | -0.011234 |
| 2 3 5 1 | 2 2 1 3 | 18 6 | 424 | 0.013709 |
| 6 1 1 3 | 3 2 3 1 | 9 9 | 475 | 0.011936 |
| 6 1 1 3 | 2 3 2 1 | 5 10 | 491 | -0.005823 |
| 6 1 1 3 | 1 3 3 1 | 7 10 | 493 | -0.009141 |
| 6 1 1 3 | 2 5 1 1 | 2 12 | 528 | -0.006564 |
| 6 1 1 3 | 1 5 3 1 | 7 12 | 533 | -0.005916 |
| 5 1 2 3 | 3 2 1 1 | 12 9 | 478 | -0.011936 |
| 5 1 2 3 | 1 3 1 1 | 10 10 | 496 | 0.009141 |
| 5 1 2 3 | 3 5 1 1 | 12 12 | 538 | -0.022643 |
| 2 1 5 3 | 2 1 2 1 | 20 8 | 466 | 0.006839 |
| 6 7 1 5 | 1 3 1 1 | 1 15 | 587 | 0.005916 |
| 6 7 1 5 | 3 3 2 1 | 6 15 | 592 | 0.022643 |
| 8 7 3 5 | 1 2 1 1 | 16 14 | 582 | 0.006564 |
| 2 7 5 5 | 2 3 1 2 | 18 18 | 664 | 0.010435 |
| 7 2 1 1 | 1 2 1 2 | 1 4 | 727 | 0.006812 |
| 7 2 1 1 | 3 2 1 2 | 3 4 | 729 | 0.022122 |
| 7 2 1 1 | 3 2 2 2 | 6 4 | 732 | 0.022122 |
| 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | 0.010651 |
| 5 2 3 1 | 1 2 1 2 | 11 4 | 737 | 0.006704 |
| 5 2 3 1 | 4 2 1 3 | 14 6 | 780 | 0.008071 |
| 3 2 5 1 | 1 1 1 2 | 17 3 | 723 | -0.007755 |
| 3 2 5 1 | 2 1 1 2 | 18 3 | 724 | -0.009568 |
| 3 2 5 1 | 2 1 2 2 | 20 3 | 726 | 0.011234 |
| 3 2 5 1 | 1 2 1 3 | 17 6 | 783 | 0.013709 |
| 3 2 5 1 | 2 2 2 3 | 20 6 | 786 | 0.013709 |
| 7 1 1 2 | 2 3 3 1 | 8 9 | 834 | -0.006564 |
| 7 1 1 2 | 3 4 3 1 | 9 10 | 855 | -0.011936 |
| 7 1 1 2 | 3 5 1 1 | 3 11 | 869 | 0.005823 |
| 7 1 1 2 | 1 5 3 1 | 7 11 | 873 | 0.009141 |
| 8 1 2 2 | 1 5 1 1 | 10 11 | 876 | 0.009141 |
| 5 1 3 2 | 2 3 1 1 | 12 9 | 838 | -0.005916 |
| 5 1 3 2 | 2 4 1 1 | 12 10 | 858 | -0.011936 |
| 3 1 5 2 | 2 2 2 1 | 20 8 | 826 | -0.006839 |
| 3 1 5 2 | 2 3 1 1 | 18 9 | 844 | -0.022643 |
| 3 4 5 3 | 2 1 2 1 | 20 12 | 906 | -0.006564 |
| 7 6 1 5 | 1 1 2 1 | 4 13 | 910 | -0.005916 |
| 8 6 2 5 | 1 1 1 1 | 10 13 | 916 | -0.022643 |
| 3 6 5 5 | 2 3 1 2 | 18 18 | 1024 | -0.010435 |
| 8 1 1 1 | 1 5 2 2 | 2 10 | 1127 | 0.012762 |
| 8 1 1 1 | 1 1 2 3 | 2 11 | 1138 | -0.010677 |
| 8 1 1 1 | 1 2 1 3 | 1 12 | 1148 | -0.014211 |
| 7 1 2 1 | 2 5 1 2 | 5 10 | 1130 | 0.011313 |
| 7 1 2 1 | 1 3 1 3 | 4 13 | 1162 | 0.016005 |
| 6 1 3 1 | 1 5 1 2 | 7 10 | 1132 | 0.008063 |
| 6 1 3 1 | 3 1 1 3 | 9 11 | 1145 | -0.008567 |
| 6 1 3 1 | 3 2 1 3 | 9 12 | 1156 | 0.006603 |
| 6 1 3 1 | 2 3 1 3 | 8 13 | 1166 | 0.019569 |
| 6 1 3 1 | 1 4 1 3 | 7 14 | 1176 | 0.011259 |
| 6 1 3 1 | 2 4 1 3 | 8 14 | 1177 | 0.006880 |
| 6 1 3 1 | 3 4 1 3 | 9 14 | 1178 | 0.007452 |
| 4 1 5 1 | 1 5 2 2 | 11 10 | 1136 | -0.016878 |
| 4 1 5 1 | 1 1 1 3 | 10 11 | 1146 | 0.007730 |
| 4 1 5 1 | 1 3 1 3 | 10 13 | 1168 | 0.020899 |
| 8 3 1 3 | 1 2 1 1 | 1 19 | 1225 | 0.008063 |
| 7 3 2 3 | 2 2 1 1 | 5 19 | 1229 | 0.010677 |
| 6 3 3 3 | 1 1 1 1 | 7 18 | 1220 | 0.012762 |
| 6 3 3 3 | 1 2 1 1 | 7 19 | 1231 | 0.016878 |
| 4 3 5 3 | 1 1 1 1 | 10 18 | 1223 | -0.011313 |
| 8 5 1 5 | 1 1 3 1 | 3 20 | 1238 | 0.008567 |
| 8 5 1 5 | 1 2 3 1 | 3 21 | 1249 | -0.006603 |
| 8 5 1 5 | 1 3 2 1 | 2 22 | 1259 | -0.020899 |
| 8 5 1 5 | 1 4 1 1 | 1 23 | 1269 | -0.011259 |
| 8 5 1 5 | 1 4 2 1 | 2 23 | 1270 | -0.006880 |
| 8 5 1 5 | 1 4 3 1 | 3 23 | 1271 | -0.007452 |
| 7 5 2 5 | 1 1 1 1 | 4 20 | 1239 | -0.007730 |
| 7 5 2 5 | 3 1 1 1 | 6 20 | 1241 | -0.014211 |
| 7 5 2 5 | 1 3 1 1 | 4 22 | 1261 | -0.019569 |
| 6 5 3 5 | 3 2 1 1 | 9 21 | 1255 | -0.016005 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9918
Printed all single excitations greater than 0.197958
Printed all double excitations greater than 0.005701
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.2628 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2976 %
Double Excitation Contribution : 3.7024 %
||T1||/||T2|| : 5.1000
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 | | 0.689916 |
| 7 2 | 1 1 | 4 | | 0.689916 |
+-----------------------------------------------------------------------------+
| 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | 0.049931 |
| 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | 0.076707 |
| 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | 0.049931 |
| 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | 0.076707 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9842
Printed all single excitations greater than 0.196263
Printed all double excitations greater than 0.038483
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.1785 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0357 %
Double Excitation Contribution : 99.9643 %
||T1||/||T2|| : 0.0189
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 | | -0.012857 |
| 7 2 | 1 1 | 4 | | 0.012857 |
+-----------------------------------------------------------------------------+
| 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | -0.683436 |
| 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | 0.683436 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9667
Printed all single excitations greater than 0.003780
Printed all double excitations greater than 0.199964
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= 0.925293
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.363893 9.902024
2 0.378133 10.289521
3 0.929209 25.285076
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= 0.929209
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.363865 9.901271
2 0.378100 10.288635
3 0.929073 25.281365
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= 0.929073
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.363866 9.901297
2 0.378102 10.288666
3 0.929078 25.281494
Converged root to diff. -0.000005 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -108.358816260581420
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.9013 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9670 %
Double Excitation Contribution : 2.0330 %
||T1||/||T2|| : 6.9417
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 | | -0.694941 |
| 7 2 | 1 1 | 4 | | 0.694941 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 2 1 2 3 | 8 3 | 76 | -0.007412 |
| 5 4 1 1 | 4 1 2 3 | 10 3 | 78 | 0.007412 |
| 7 4 3 1 | 3 1 1 2 | 24 2 | 58 | -0.006384 |
| 1 4 5 1 | 2 1 1 2 | 26 2 | 60 | 0.006384 |
| 6 3 2 2 | 1 1 1 1 | 19 4 | 121 | -0.011056 |
| 6 3 2 2 | 2 1 1 1 | 20 4 | 122 | 0.010765 |
| 6 3 2 2 | 3 1 1 1 | 21 4 | 123 | 0.011056 |
| 7 3 3 2 | 1 1 1 1 | 22 4 | 124 | -0.010765 |
| 1 3 5 2 | 4 2 1 1 | 28 5 | 164 | -0.012754 |
| 1 3 5 2 | 5 2 1 1 | 29 5 | 165 | -0.008056 |
| 1 3 5 2 | 1 2 2 1 | 30 5 | 166 | 0.018880 |
| 1 3 5 2 | 2 2 2 1 | 31 5 | 167 | -0.014693 |
| 1 3 5 2 | 3 2 2 1 | 32 5 | 168 | -0.015559 |
| 1 3 5 2 | 4 2 2 1 | 33 5 | 169 | 0.020873 |
| 5 2 1 3 | 1 1 1 1 | 1 6 | 171 | -0.014201 |
| 5 2 1 3 | 5 1 1 1 | 5 6 | 175 | 0.015780 |
| 5 2 1 3 | 6 1 1 1 | 6 6 | 176 | -0.005819 |
| 5 2 1 3 | 1 1 2 1 | 7 6 | 177 | -0.014447 |
| 5 2 1 3 | 2 1 2 1 | 8 6 | 178 | 0.006816 |
| 5 2 1 3 | 1 2 1 1 | 1 7 | 205 | 0.005819 |
| 6 2 2 3 | 3 1 1 1 | 21 6 | 191 | 0.012754 |
| 7 2 3 3 | 1 1 1 1 | 22 6 | 192 | 0.008056 |
| 7 2 3 3 | 2 1 1 1 | 23 6 | 193 | 0.015559 |
| 7 2 3 3 | 3 1 1 1 | 24 6 | 194 | -0.020873 |
| 1 2 5 3 | 1 1 1 1 | 25 6 | 195 | -0.018880 |
| 1 2 5 3 | 2 1 1 1 | 26 6 | 196 | 0.014693 |
| 1 2 5 3 | 4 1 1 1 | 28 6 | 198 | 0.014201 |
| 1 2 5 3 | 3 1 2 1 | 32 6 | 202 | 0.014447 |
| 1 2 5 3 | 4 1 2 1 | 33 6 | 203 | -0.006816 |
| 1 2 5 3 | 5 1 2 1 | 34 6 | 204 | -0.015780 |
| 5 8 1 5 | 2 1 1 2 | 2 9 | 274 | -0.009924 |
| 5 8 1 5 | 3 1 1 2 | 3 9 | 275 | 0.007148 |
| 5 8 1 5 | 4 1 1 2 | 4 9 | 276 | 0.009924 |
| 5 8 1 5 | 5 1 1 2 | 5 9 | 277 | -0.007148 |
| 6 3 1 1 | 1 2 1 2 | 1 4 | 367 | -0.022112 |
| 6 3 1 1 | 2 2 1 2 | 2 4 | 368 | -0.006816 |
| 6 3 1 1 | 1 2 2 2 | 4 4 | 370 | 0.022112 |
| 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | -0.010630 |
| 5 3 2 1 | 2 2 1 2 | 11 4 | 377 | -0.006688 |
| 5 3 2 1 | 5 2 1 3 | 14 6 | 420 | -0.008069 |
| 5 3 2 1 | 6 2 1 3 | 15 6 | 421 | -0.013704 |
| 2 3 5 1 | 1 1 1 2 | 17 3 | 363 | 0.007753 |
| 2 3 5 1 | 2 1 1 2 | 18 3 | 364 | 0.009566 |
| 2 3 5 1 | 2 1 2 2 | 20 3 | 366 | -0.011233 |
| 2 3 5 1 | 2 2 1 3 | 18 6 | 424 | 0.013704 |
| 6 1 1 3 | 3 2 3 1 | 9 9 | 475 | 0.011935 |
| 6 1 1 3 | 2 3 2 1 | 5 10 | 491 | -0.005819 |
| 6 1 1 3 | 1 3 3 1 | 7 10 | 493 | -0.009147 |
| 6 1 1 3 | 2 5 1 1 | 2 12 | 528 | -0.006565 |
| 6 1 1 3 | 1 5 3 1 | 7 12 | 533 | -0.005912 |
| 5 1 2 3 | 3 2 1 1 | 12 9 | 478 | -0.011935 |
| 5 1 2 3 | 1 3 1 1 | 10 10 | 496 | 0.009147 |
| 5 1 2 3 | 3 5 1 1 | 12 12 | 538 | -0.022635 |
| 2 1 5 3 | 2 1 2 1 | 20 8 | 466 | 0.006840 |
| 6 7 1 5 | 1 3 1 1 | 1 15 | 587 | 0.005912 |
| 6 7 1 5 | 3 3 2 1 | 6 15 | 592 | 0.022635 |
| 8 7 3 5 | 1 2 1 1 | 16 14 | 582 | 0.006565 |
| 2 7 5 5 | 2 3 1 2 | 18 18 | 664 | 0.010436 |
| 7 2 1 1 | 1 2 1 2 | 1 4 | 727 | 0.006816 |
| 7 2 1 1 | 3 2 1 2 | 3 4 | 729 | 0.022112 |
| 7 2 1 1 | 3 2 2 2 | 6 4 | 732 | 0.022112 |
| 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | 0.010630 |
| 5 2 3 1 | 1 2 1 2 | 11 4 | 737 | 0.006688 |
| 5 2 3 1 | 4 2 1 3 | 14 6 | 780 | 0.008069 |
| 3 2 5 1 | 1 1 1 2 | 17 3 | 723 | -0.007753 |
| 3 2 5 1 | 2 1 1 2 | 18 3 | 724 | -0.009566 |
| 3 2 5 1 | 2 1 2 2 | 20 3 | 726 | 0.011233 |
| 3 2 5 1 | 1 2 1 3 | 17 6 | 783 | 0.013704 |
| 3 2 5 1 | 2 2 2 3 | 20 6 | 786 | 0.013704 |
| 7 1 1 2 | 2 3 3 1 | 8 9 | 834 | -0.006565 |
| 7 1 1 2 | 3 4 3 1 | 9 10 | 855 | -0.011935 |
| 7 1 1 2 | 3 5 1 1 | 3 11 | 869 | 0.005819 |
| 7 1 1 2 | 1 5 3 1 | 7 11 | 873 | 0.009147 |
| 8 1 2 2 | 1 5 1 1 | 10 11 | 876 | 0.009147 |
| 5 1 3 2 | 2 3 1 1 | 12 9 | 838 | -0.005912 |
| 5 1 3 2 | 2 4 1 1 | 12 10 | 858 | -0.011935 |
| 3 1 5 2 | 2 2 2 1 | 20 8 | 826 | -0.006840 |
| 3 1 5 2 | 2 3 1 1 | 18 9 | 844 | -0.022635 |
| 3 4 5 3 | 2 1 2 1 | 20 12 | 906 | -0.006565 |
| 7 6 1 5 | 1 1 2 1 | 4 13 | 910 | -0.005912 |
| 8 6 2 5 | 1 1 1 1 | 10 13 | 916 | -0.022635 |
| 3 6 5 5 | 2 3 1 2 | 18 18 | 1024 | -0.010436 |
| 8 1 1 1 | 1 5 2 2 | 2 10 | 1127 | 0.012754 |
| 8 1 1 1 | 1 1 2 3 | 2 11 | 1138 | -0.010786 |
| 8 1 1 1 | 1 2 1 3 | 1 12 | 1148 | -0.014201 |
| 7 1 2 1 | 2 5 1 2 | 5 10 | 1130 | 0.011255 |
| 7 1 2 1 | 1 3 1 3 | 4 13 | 1162 | 0.015988 |
| 6 1 3 1 | 1 5 1 2 | 7 10 | 1132 | 0.008056 |
| 6 1 3 1 | 3 1 1 3 | 9 11 | 1145 | -0.008504 |
| 6 1 3 1 | 3 2 1 3 | 9 12 | 1156 | 0.006598 |
| 6 1 3 1 | 2 3 1 3 | 8 13 | 1166 | 0.019543 |
| 6 1 3 1 | 1 4 1 3 | 7 14 | 1176 | 0.011248 |
| 6 1 3 1 | 2 4 1 3 | 8 14 | 1177 | 0.006879 |
| 6 1 3 1 | 3 4 1 3 | 9 14 | 1178 | 0.007448 |
| 4 1 5 1 | 1 5 2 2 | 11 10 | 1136 | -0.016966 |
| 4 1 5 1 | 1 1 1 3 | 10 11 | 1146 | 0.007690 |
| 4 1 5 1 | 1 3 1 3 | 10 13 | 1168 | 0.020877 |
| 8 3 1 3 | 1 2 1 1 | 1 19 | 1225 | 0.008056 |
| 7 3 2 3 | 2 2 1 1 | 5 19 | 1229 | 0.010786 |
| 6 3 3 3 | 1 1 1 1 | 7 18 | 1220 | 0.012754 |
| 6 3 3 3 | 1 2 1 1 | 7 19 | 1231 | 0.016966 |
| 4 3 5 3 | 1 1 1 1 | 10 18 | 1223 | -0.011255 |
| 8 5 1 5 | 1 1 3 1 | 3 20 | 1238 | 0.008504 |
| 8 5 1 5 | 1 2 3 1 | 3 21 | 1249 | -0.006598 |
| 8 5 1 5 | 1 3 2 1 | 2 22 | 1259 | -0.020877 |
| 8 5 1 5 | 1 4 1 1 | 1 23 | 1269 | -0.011248 |
| 8 5 1 5 | 1 4 2 1 | 2 23 | 1270 | -0.006879 |
| 8 5 1 5 | 1 4 3 1 | 3 23 | 1271 | -0.007448 |
| 7 5 2 5 | 1 1 1 1 | 4 20 | 1239 | -0.007690 |
| 7 5 2 5 | 3 1 1 1 | 6 20 | 1241 | -0.014201 |
| 7 5 2 5 | 1 3 1 1 | 4 22 | 1261 | -0.019543 |
| 6 5 3 5 | 3 2 1 1 | 9 21 | 1255 | -0.015988 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9918
Printed all single excitations greater than 0.197957
Printed all double excitations greater than 0.005703
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.2887 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3259 %
Double Excitation Contribution : 3.6741 %
||T1||/||T2|| : 5.1203
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 | | 0.689994 |
| 7 2 | 1 1 | 4 | | 0.689994 |
+-----------------------------------------------------------------------------+
| 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | 0.049757 |
| 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | 0.075788 |
| 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | 0.049757 |
| 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | 0.075788 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9842
Printed all single excitations greater than 0.196292
Printed all double excitations greater than 0.038336
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.2815 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0350 %
Double Excitation Contribution : 99.9650 %
||T1||/||T2|| : 0.0187
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 | | -0.012755 |
| 7 2 | 1 1 | 4 | | 0.012755 |
+-----------------------------------------------------------------------------+
| 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | -0.683483 |
| 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | 0.683483 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9668
Printed all single excitations greater than 0.003743
Printed all double excitations greater than 0.199965
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= 0.378102
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.367067 9.988412
2 0.381815 10.389705
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= 0.381815
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.367051 9.987962
2 0.381795 10.389182
Converged root to diff. 0.000019 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -108.906098674500015
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.9880 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9635 %
Double Excitation Contribution : 2.0365 %
||T1||/||T2|| : 6.9357
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 | | -0.694839 |
| 7 2 | 1 1 | 4 | | 0.694839 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 2 1 2 3 | 8 3 | 76 | -0.007438 |
| 5 4 1 1 | 4 1 2 3 | 10 3 | 78 | 0.007438 |
| 7 4 3 1 | 3 1 1 2 | 24 2 | 58 | -0.006435 |
| 1 4 5 1 | 2 1 1 2 | 26 2 | 60 | 0.006435 |
| 6 3 2 2 | 1 1 1 1 | 19 4 | 121 | -0.011085 |
| 6 3 2 2 | 2 1 1 1 | 20 4 | 122 | 0.010811 |
| 6 3 2 2 | 3 1 1 1 | 21 4 | 123 | 0.011085 |
| 7 3 3 2 | 1 1 1 1 | 22 4 | 124 | -0.010811 |
| 1 3 5 2 | 4 2 1 1 | 28 5 | 164 | -0.012717 |
| 1 3 5 2 | 5 2 1 1 | 29 5 | 165 | -0.008027 |
| 1 3 5 2 | 1 2 2 1 | 30 5 | 166 | 0.019186 |
| 1 3 5 2 | 2 2 2 1 | 31 5 | 167 | -0.015005 |
| 1 3 5 2 | 3 2 2 1 | 32 5 | 168 | -0.015798 |
| 1 3 5 2 | 4 2 2 1 | 33 5 | 169 | 0.021112 |
| 5 2 1 3 | 1 1 1 1 | 1 6 | 171 | -0.014160 |
| 5 2 1 3 | 5 1 1 1 | 5 6 | 175 | 0.015758 |
| 5 2 1 3 | 6 1 1 1 | 6 6 | 176 | -0.005848 |
| 5 2 1 3 | 1 1 2 1 | 7 6 | 177 | -0.014409 |
| 5 2 1 3 | 2 1 2 1 | 8 6 | 178 | 0.006828 |
| 5 2 1 3 | 1 2 1 1 | 1 7 | 205 | 0.005848 |
| 6 2 2 3 | 3 1 1 1 | 21 6 | 191 | 0.012717 |
| 7 2 3 3 | 1 1 1 1 | 22 6 | 192 | 0.008027 |
| 7 2 3 3 | 2 1 1 1 | 23 6 | 193 | 0.015798 |
| 7 2 3 3 | 3 1 1 1 | 24 6 | 194 | -0.021112 |
| 1 2 5 3 | 1 1 1 1 | 25 6 | 195 | -0.019186 |
| 1 2 5 3 | 2 1 1 1 | 26 6 | 196 | 0.015005 |
| 1 2 5 3 | 4 1 1 1 | 28 6 | 198 | 0.014160 |
| 1 2 5 3 | 3 1 2 1 | 32 6 | 202 | 0.014409 |
| 1 2 5 3 | 4 1 2 1 | 33 6 | 203 | -0.006828 |
| 1 2 5 3 | 5 1 2 1 | 34 6 | 204 | -0.015758 |
| 5 8 1 5 | 2 1 1 2 | 2 9 | 274 | -0.009975 |
| 5 8 1 5 | 3 1 1 2 | 3 9 | 275 | 0.007199 |
| 5 8 1 5 | 4 1 1 2 | 4 9 | 276 | 0.009975 |
| 5 8 1 5 | 5 1 1 2 | 5 9 | 277 | -0.007199 |
| 6 3 1 1 | 1 2 1 2 | 1 4 | 367 | -0.022067 |
| 6 3 1 1 | 2 2 1 2 | 2 4 | 368 | -0.006824 |
| 6 3 1 1 | 1 2 2 2 | 4 4 | 370 | 0.022067 |
| 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | -0.010525 |
| 5 3 2 1 | 2 2 1 2 | 11 4 | 377 | -0.006616 |
| 5 3 2 1 | 5 2 1 3 | 14 6 | 420 | -0.008064 |
| 5 3 2 1 | 6 2 1 3 | 15 6 | 421 | -0.013683 |
| 2 3 5 1 | 1 1 1 2 | 17 3 | 363 | 0.007744 |
| 2 3 5 1 | 2 1 1 2 | 18 3 | 364 | 0.009553 |
| 2 3 5 1 | 2 1 2 2 | 20 3 | 366 | -0.011227 |
| 2 3 5 1 | 2 2 1 3 | 18 6 | 424 | 0.013683 |
| 6 1 1 3 | 3 2 3 1 | 9 9 | 475 | 0.011924 |
| 6 1 1 3 | 2 3 2 1 | 5 10 | 491 | -0.005799 |
| 6 1 1 3 | 1 3 3 1 | 7 10 | 493 | -0.009159 |
| 6 1 1 3 | 2 5 1 1 | 2 12 | 528 | -0.006570 |
| 6 1 1 3 | 1 5 3 1 | 7 12 | 533 | -0.005897 |
| 5 1 2 3 | 3 2 1 1 | 12 9 | 478 | -0.011924 |
| 5 1 2 3 | 1 3 1 1 | 10 10 | 496 | 0.009159 |
| 5 1 2 3 | 3 5 1 1 | 12 12 | 538 | -0.022595 |
| 2 1 5 3 | 2 1 2 1 | 20 8 | 466 | 0.006845 |
| 6 7 1 5 | 1 3 1 1 | 1 15 | 587 | 0.005897 |
| 6 7 1 5 | 3 3 2 1 | 6 15 | 592 | 0.022595 |
| 8 7 3 5 | 1 2 1 1 | 16 14 | 582 | 0.006570 |
| 2 7 5 5 | 2 3 1 2 | 18 18 | 664 | 0.010432 |
| 7 2 1 1 | 1 2 1 2 | 1 4 | 727 | 0.006824 |
| 7 2 1 1 | 3 2 1 2 | 3 4 | 729 | 0.022067 |
| 7 2 1 1 | 3 2 2 2 | 6 4 | 732 | 0.022067 |
| 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | 0.010525 |
| 5 2 3 1 | 1 2 1 2 | 11 4 | 737 | 0.006616 |
| 5 2 3 1 | 4 2 1 3 | 14 6 | 780 | 0.008064 |
| 3 2 5 1 | 1 1 1 2 | 17 3 | 723 | -0.007744 |
| 3 2 5 1 | 2 1 1 2 | 18 3 | 724 | -0.009553 |
| 3 2 5 1 | 2 1 2 2 | 20 3 | 726 | 0.011227 |
| 3 2 5 1 | 1 2 1 3 | 17 6 | 783 | 0.013683 |
| 3 2 5 1 | 2 2 2 3 | 20 6 | 786 | 0.013683 |
| 7 1 1 2 | 2 3 3 1 | 8 9 | 834 | -0.006570 |
| 7 1 1 2 | 3 4 3 1 | 9 10 | 855 | -0.011924 |
| 7 1 1 2 | 3 5 1 1 | 3 11 | 869 | 0.005799 |
| 7 1 1 2 | 1 5 3 1 | 7 11 | 873 | 0.009159 |
| 8 1 2 2 | 1 5 1 1 | 10 11 | 876 | 0.009159 |
| 5 1 3 2 | 2 3 1 1 | 12 9 | 838 | -0.005897 |
| 5 1 3 2 | 2 4 1 1 | 12 10 | 858 | -0.011924 |
| 3 1 5 2 | 2 2 2 1 | 20 8 | 826 | -0.006845 |
| 3 1 5 2 | 2 3 1 1 | 18 9 | 844 | -0.022595 |
| 3 4 5 3 | 2 1 2 1 | 20 12 | 906 | -0.006570 |
| 7 6 1 5 | 1 1 2 1 | 4 13 | 910 | -0.005897 |
| 8 6 2 5 | 1 1 1 1 | 10 13 | 916 | -0.022595 |
| 3 6 5 5 | 2 3 1 2 | 18 18 | 1024 | -0.010432 |
| 8 1 1 1 | 1 5 2 2 | 2 10 | 1127 | 0.012717 |
| 8 1 1 1 | 1 1 2 3 | 2 11 | 1138 | -0.011153 |
| 8 1 1 1 | 1 2 1 3 | 1 12 | 1148 | -0.014160 |
| 7 1 2 1 | 2 5 1 2 | 5 10 | 1130 | 0.011023 |
| 7 1 2 1 | 1 3 1 3 | 4 13 | 1162 | 0.015917 |
| 6 1 3 1 | 1 5 1 2 | 7 10 | 1132 | 0.008027 |
| 6 1 3 1 | 3 1 1 3 | 9 11 | 1145 | -0.008242 |
| 6 1 3 1 | 3 2 1 3 | 9 12 | 1156 | 0.006579 |
| 6 1 3 1 | 2 3 1 3 | 8 13 | 1166 | 0.019430 |
| 6 1 3 1 | 1 4 1 3 | 7 14 | 1176 | 0.011205 |
| 6 1 3 1 | 2 4 1 3 | 8 14 | 1177 | 0.006879 |
| 6 1 3 1 | 3 4 1 3 | 9 14 | 1178 | 0.007427 |
| 4 1 5 1 | 1 5 2 2 | 11 10 | 1136 | -0.017260 |
| 4 1 5 1 | 1 1 1 3 | 10 11 | 1146 | 0.007544 |
| 4 1 5 1 | 1 3 1 3 | 10 13 | 1168 | 0.020779 |
| 8 3 1 3 | 1 2 1 1 | 1 19 | 1225 | 0.008027 |
| 7 3 2 3 | 2 2 1 1 | 5 19 | 1229 | 0.011153 |
| 6 3 3 3 | 1 1 1 1 | 7 18 | 1220 | 0.012717 |
| 6 3 3 3 | 1 2 1 1 | 7 19 | 1231 | 0.017260 |
| 4 3 5 3 | 1 1 1 1 | 10 18 | 1223 | -0.011023 |
| 8 5 1 5 | 1 1 3 1 | 3 20 | 1238 | 0.008242 |
| 8 5 1 5 | 1 2 3 1 | 3 21 | 1249 | -0.006579 |
| 8 5 1 5 | 1 3 2 1 | 2 22 | 1259 | -0.020779 |
| 8 5 1 5 | 1 4 1 1 | 1 23 | 1269 | -0.011205 |
| 8 5 1 5 | 1 4 2 1 | 2 23 | 1270 | -0.006879 |
| 8 5 1 5 | 1 4 3 1 | 3 23 | 1271 | -0.007427 |
| 7 5 2 5 | 1 1 1 1 | 4 20 | 1239 | -0.007544 |
| 7 5 2 5 | 3 1 1 1 | 6 20 | 1241 | -0.014160 |
| 7 5 2 5 | 1 3 1 1 | 4 22 | 1261 | -0.019430 |
| 6 5 3 5 | 3 2 1 1 | 9 21 | 1255 | -0.015917 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9916
Printed all single excitations greater than 0.197953
Printed all double excitations greater than 0.005708
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.3892 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4279 %
Double Excitation Contribution : 3.5721 %
||T1||/||T2|| : 5.1956
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 | | 0.690273 |
| 7 2 | 1 1 | 4 | | 0.690273 |
+-----------------------------------------------------------------------------+
| 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | 0.049072 |
| 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | 0.072500 |
| 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | 0.049072 |
| 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | 0.072500 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9840
Printed all single excitations greater than 0.196395
Printed all double excitations greater than 0.037800
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.367051
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.367116 9.989746
Converged root to diff. -0.000066 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -108.920777707686312
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.9897 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9635 %
Double Excitation Contribution : 2.0365 %
||T1||/||T2|| : 6.9357
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 | | -0.694839 |
| 7 2 | 1 1 | 4 | | 0.694839 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 2 1 2 3 | 8 3 | 76 | -0.007438 |
| 5 4 1 1 | 4 1 2 3 | 10 3 | 78 | 0.007438 |
| 7 4 3 1 | 3 1 1 2 | 24 2 | 58 | -0.006435 |
| 1 4 5 1 | 2 1 1 2 | 26 2 | 60 | 0.006435 |
| 6 3 2 2 | 1 1 1 1 | 19 4 | 121 | -0.011085 |
| 6 3 2 2 | 2 1 1 1 | 20 4 | 122 | 0.010811 |
| 6 3 2 2 | 3 1 1 1 | 21 4 | 123 | 0.011085 |
| 7 3 3 2 | 1 1 1 1 | 22 4 | 124 | -0.010811 |
| 1 3 5 2 | 4 2 1 1 | 28 5 | 164 | -0.012717 |
| 1 3 5 2 | 5 2 1 1 | 29 5 | 165 | -0.008027 |
| 1 3 5 2 | 1 2 2 1 | 30 5 | 166 | 0.019186 |
| 1 3 5 2 | 2 2 2 1 | 31 5 | 167 | -0.015005 |
| 1 3 5 2 | 3 2 2 1 | 32 5 | 168 | -0.015798 |
| 1 3 5 2 | 4 2 2 1 | 33 5 | 169 | 0.021112 |
| 5 2 1 3 | 1 1 1 1 | 1 6 | 171 | -0.014160 |
| 5 2 1 3 | 5 1 1 1 | 5 6 | 175 | 0.015758 |
| 5 2 1 3 | 6 1 1 1 | 6 6 | 176 | -0.005848 |
| 5 2 1 3 | 1 1 2 1 | 7 6 | 177 | -0.014409 |
| 5 2 1 3 | 2 1 2 1 | 8 6 | 178 | 0.006828 |
| 5 2 1 3 | 1 2 1 1 | 1 7 | 205 | 0.005848 |
| 6 2 2 3 | 3 1 1 1 | 21 6 | 191 | 0.012717 |
| 7 2 3 3 | 1 1 1 1 | 22 6 | 192 | 0.008027 |
| 7 2 3 3 | 2 1 1 1 | 23 6 | 193 | 0.015798 |
| 7 2 3 3 | 3 1 1 1 | 24 6 | 194 | -0.021112 |
| 1 2 5 3 | 1 1 1 1 | 25 6 | 195 | -0.019186 |
| 1 2 5 3 | 2 1 1 1 | 26 6 | 196 | 0.015005 |
| 1 2 5 3 | 4 1 1 1 | 28 6 | 198 | 0.014160 |
| 1 2 5 3 | 3 1 2 1 | 32 6 | 202 | 0.014409 |
| 1 2 5 3 | 4 1 2 1 | 33 6 | 203 | -0.006828 |
| 1 2 5 3 | 5 1 2 1 | 34 6 | 204 | -0.015758 |
| 5 8 1 5 | 2 1 1 2 | 2 9 | 274 | -0.009975 |
| 5 8 1 5 | 3 1 1 2 | 3 9 | 275 | 0.007199 |
| 5 8 1 5 | 4 1 1 2 | 4 9 | 276 | 0.009975 |
| 5 8 1 5 | 5 1 1 2 | 5 9 | 277 | -0.007199 |
| 6 3 1 1 | 1 2 1 2 | 1 4 | 367 | -0.022067 |
| 6 3 1 1 | 2 2 1 2 | 2 4 | 368 | -0.006824 |
| 6 3 1 1 | 1 2 2 2 | 4 4 | 370 | 0.022067 |
| 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | -0.010525 |
| 5 3 2 1 | 2 2 1 2 | 11 4 | 377 | -0.006616 |
| 5 3 2 1 | 5 2 1 3 | 14 6 | 420 | -0.008064 |
| 5 3 2 1 | 6 2 1 3 | 15 6 | 421 | -0.013683 |
| 2 3 5 1 | 1 1 1 2 | 17 3 | 363 | 0.007744 |
| 2 3 5 1 | 2 1 1 2 | 18 3 | 364 | 0.009553 |
| 2 3 5 1 | 2 1 2 2 | 20 3 | 366 | -0.011227 |
| 2 3 5 1 | 2 2 1 3 | 18 6 | 424 | 0.013683 |
| 6 1 1 3 | 3 2 3 1 | 9 9 | 475 | 0.011924 |
| 6 1 1 3 | 2 3 2 1 | 5 10 | 491 | -0.005799 |
| 6 1 1 3 | 1 3 3 1 | 7 10 | 493 | -0.009159 |
| 6 1 1 3 | 2 5 1 1 | 2 12 | 528 | -0.006570 |
| 6 1 1 3 | 1 5 3 1 | 7 12 | 533 | -0.005897 |
| 5 1 2 3 | 3 2 1 1 | 12 9 | 478 | -0.011924 |
| 5 1 2 3 | 1 3 1 1 | 10 10 | 496 | 0.009159 |
| 5 1 2 3 | 3 5 1 1 | 12 12 | 538 | -0.022595 |
| 2 1 5 3 | 2 1 2 1 | 20 8 | 466 | 0.006845 |
| 6 7 1 5 | 1 3 1 1 | 1 15 | 587 | 0.005897 |
| 6 7 1 5 | 3 3 2 1 | 6 15 | 592 | 0.022595 |
| 8 7 3 5 | 1 2 1 1 | 16 14 | 582 | 0.006570 |
| 2 7 5 5 | 2 3 1 2 | 18 18 | 664 | 0.010432 |
| 7 2 1 1 | 1 2 1 2 | 1 4 | 727 | 0.006824 |
| 7 2 1 1 | 3 2 1 2 | 3 4 | 729 | 0.022067 |
| 7 2 1 1 | 3 2 2 2 | 6 4 | 732 | 0.022067 |
| 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | 0.010525 |
| 5 2 3 1 | 1 2 1 2 | 11 4 | 737 | 0.006616 |
| 5 2 3 1 | 4 2 1 3 | 14 6 | 780 | 0.008064 |
| 3 2 5 1 | 1 1 1 2 | 17 3 | 723 | -0.007744 |
| 3 2 5 1 | 2 1 1 2 | 18 3 | 724 | -0.009553 |
| 3 2 5 1 | 2 1 2 2 | 20 3 | 726 | 0.011227 |
| 3 2 5 1 | 1 2 1 3 | 17 6 | 783 | 0.013683 |
| 3 2 5 1 | 2 2 2 3 | 20 6 | 786 | 0.013683 |
| 7 1 1 2 | 2 3 3 1 | 8 9 | 834 | -0.006570 |
| 7 1 1 2 | 3 4 3 1 | 9 10 | 855 | -0.011924 |
| 7 1 1 2 | 3 5 1 1 | 3 11 | 869 | 0.005799 |
| 7 1 1 2 | 1 5 3 1 | 7 11 | 873 | 0.009159 |
| 8 1 2 2 | 1 5 1 1 | 10 11 | 876 | 0.009159 |
| 5 1 3 2 | 2 3 1 1 | 12 9 | 838 | -0.005897 |
| 5 1 3 2 | 2 4 1 1 | 12 10 | 858 | -0.011924 |
| 3 1 5 2 | 2 2 2 1 | 20 8 | 826 | -0.006845 |
| 3 1 5 2 | 2 3 1 1 | 18 9 | 844 | -0.022595 |
| 3 4 5 3 | 2 1 2 1 | 20 12 | 906 | -0.006570 |
| 7 6 1 5 | 1 1 2 1 | 4 13 | 910 | -0.005897 |
| 8 6 2 5 | 1 1 1 1 | 10 13 | 916 | -0.022595 |
| 3 6 5 5 | 2 3 1 2 | 18 18 | 1024 | -0.010432 |
| 8 1 1 1 | 1 5 2 2 | 2 10 | 1127 | 0.012717 |
| 8 1 1 1 | 1 1 2 3 | 2 11 | 1138 | -0.011153 |
| 8 1 1 1 | 1 2 1 3 | 1 12 | 1148 | -0.014160 |
| 7 1 2 1 | 2 5 1 2 | 5 10 | 1130 | 0.011023 |
| 7 1 2 1 | 1 3 1 3 | 4 13 | 1162 | 0.015917 |
| 6 1 3 1 | 1 5 1 2 | 7 10 | 1132 | 0.008027 |
| 6 1 3 1 | 3 1 1 3 | 9 11 | 1145 | -0.008242 |
| 6 1 3 1 | 3 2 1 3 | 9 12 | 1156 | 0.006579 |
| 6 1 3 1 | 2 3 1 3 | 8 13 | 1166 | 0.019430 |
| 6 1 3 1 | 1 4 1 3 | 7 14 | 1176 | 0.011205 |
| 6 1 3 1 | 2 4 1 3 | 8 14 | 1177 | 0.006879 |
| 6 1 3 1 | 3 4 1 3 | 9 14 | 1178 | 0.007427 |
| 4 1 5 1 | 1 5 2 2 | 11 10 | 1136 | -0.017260 |
| 4 1 5 1 | 1 1 1 3 | 10 11 | 1146 | 0.007544 |
| 4 1 5 1 | 1 3 1 3 | 10 13 | 1168 | 0.020779 |
| 8 3 1 3 | 1 2 1 1 | 1 19 | 1225 | 0.008027 |
| 7 3 2 3 | 2 2 1 1 | 5 19 | 1229 | 0.011153 |
| 6 3 3 3 | 1 1 1 1 | 7 18 | 1220 | 0.012717 |
| 6 3 3 3 | 1 2 1 1 | 7 19 | 1231 | 0.017260 |
| 4 3 5 3 | 1 1 1 1 | 10 18 | 1223 | -0.011023 |
| 8 5 1 5 | 1 1 3 1 | 3 20 | 1238 | 0.008242 |
| 8 5 1 5 | 1 2 3 1 | 3 21 | 1249 | -0.006579 |
| 8 5 1 5 | 1 3 2 1 | 2 22 | 1259 | -0.020779 |
| 8 5 1 5 | 1 4 1 1 | 1 23 | 1269 | -0.011205 |
| 8 5 1 5 | 1 4 2 1 | 2 23 | 1270 | -0.006879 |
| 8 5 1 5 | 1 4 3 1 | 3 23 | 1271 | -0.007427 |
| 7 5 2 5 | 1 1 1 1 | 4 20 | 1239 | -0.007544 |
| 7 5 2 5 | 3 1 1 1 | 6 20 | 1241 | -0.014160 |
| 7 5 2 5 | 1 3 1 1 | 4 22 | 1261 | -0.019430 |
| 6 5 3 5 | 3 2 1 1 | 9 21 | 1255 | -0.015917 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9916
Printed all single excitations greater than 0.197953
Printed all double excitations greater than 0.005708
*******************************************************************************
--------------------------
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= 0.853248
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3228480411 8.7851420869
2 0.3526192165 9.5952569806
3 0.7686339081 20.9155925898
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -108.965046071934395
@@ 8 2 -108.935274896477409
@@ 8 3 -108.519260204910850
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.7851 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4515 %
Double Excitation Contribution (+/-): 0.0899 % / 0.4586 %
||T1||/||T2|| : 13.4659
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 | | 0.698452 |
| 7 2 | 1 1 | 4 | | 0.698452 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 2 1 2 3 | 8 3 | (-) 76 | -0.004010 |
| 5 4 1 1 | 4 1 2 3 | 10 3 | (-) 78 | -0.004010 |
| 7 4 3 1 | 3 1 1 2 | 24 2 | (-) 58 | -0.003528 |
| 1 4 5 1 | 2 1 1 2 | 26 2 | (-) 60 | -0.003528 |
| 6 3 2 2 | 1 1 1 1 | 19 4 | (-) 121 | -0.005887 |
| 6 3 2 2 | 2 1 1 1 | 20 4 | (-) 122 | 0.005650 |
| 6 3 2 2 | 3 1 1 1 | 21 4 | (-) 123 | -0.005887 |
| 7 3 3 2 | 1 1 1 1 | 22 4 | (-) 124 | 0.005650 |
| 1 3 5 2 | 4 2 1 1 | 28 5 | (+) 164 | -0.003256 |
| 1 3 5 2 | 1 2 2 1 | 30 5 | (-) 166 | 0.006200 |
| 1 3 5 2 | 2 2 2 1 | 31 5 | (-) 167 | -0.006474 |
| 1 3 5 2 | 3 2 2 1 | 32 5 | (-) 168 | 0.010308 |
| 1 3 5 2 | 4 2 2 1 | 33 5 | (-) 169 | -0.008571 |
| 5 2 1 3 | 5 1 1 1 | 5 6 | (-) 175 | 0.004419 |
| 5 2 1 3 | 1 1 2 1 | 7 6 | (-) 177 | 0.007784 |
| 5 2 1 3 | 2 1 2 1 | 8 6 | (-) 178 | -0.003305 |
| 6 2 2 3 | 3 1 1 1 | 21 6 | (+) 191 | -0.003256 |
| 7 2 3 3 | 2 1 1 1 | 23 6 | (+) 193 | 0.006853 |
| 7 2 3 3 | 2 1 1 1 | 23 6 | (-) 193 | 0.010308 |
| 7 2 3 3 | 3 1 1 1 | 24 6 | (+) 194 | -0.004176 |
| 7 2 3 3 | 3 1 1 1 | 24 6 | (-) 194 | -0.008571 |
| 1 2 5 3 | 1 1 1 1 | 25 6 | (-) 195 | 0.006200 |
| 1 2 5 3 | 2 1 1 1 | 26 6 | (-) 196 | -0.006474 |
| 1 2 5 3 | 3 1 2 1 | 32 6 | (-) 202 | 0.007784 |
| 1 2 5 3 | 4 1 2 1 | 33 6 | (-) 203 | -0.003305 |
| 1 2 5 3 | 5 1 2 1 | 34 6 | (-) 204 | 0.004419 |
| 5 8 1 5 | 2 1 1 2 | 2 9 | (-) 274 | -0.005235 |
| 5 8 1 5 | 3 1 1 2 | 3 9 | (-) 275 | 0.003748 |
| 5 8 1 5 | 4 1 1 2 | 4 9 | (-) 276 | -0.005235 |
| 5 8 1 5 | 5 1 1 2 | 5 9 | (-) 277 | 0.003748 |
| 6 3 1 1 | 1 2 1 2 | 1 4 | (-) 367 | -0.011408 |
| 6 3 1 1 | 2 2 1 2 | 2 4 | (-) 368 | -0.003241 |
| 6 3 1 1 | 3 2 1 2 | 3 4 | (-) 369 | 0.003152 |
| 6 3 1 1 | 1 2 2 2 | 4 4 | (-) 370 | 0.003849 |
| 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 371 | -0.003941 |
| 5 3 2 1 | 1 2 1 2 | 10 4 | (-) 376 | -0.005473 |
| 5 3 2 1 | 2 2 1 2 | 11 4 | (-) 377 | -0.003278 |
| 5 3 2 1 | 3 2 1 3 | 12 6 | (+) 418 | -0.003761 |
| 5 3 2 1 | 5 2 1 3 | 14 6 | (-) 420 | -0.003985 |
| 5 3 2 1 | 6 2 1 3 | 15 6 | (-) 421 | -0.006797 |
| 8 3 3 1 | 1 2 1 3 | 16 6 | (-) 422 | -0.003063 |
| 2 3 5 1 | 1 1 1 2 | 17 3 | (-) 363 | 0.003951 |
| 2 3 5 1 | 2 1 1 2 | 18 3 | (-) 364 | 0.004685 |
| 2 3 5 1 | 2 1 2 2 | 20 3 | (-) 366 | -0.005748 |
| 2 3 5 1 | 1 2 1 3 | 17 6 | (-) 423 | 0.004611 |
| 2 3 5 1 | 1 2 2 3 | 19 6 | (-) 425 | -0.003243 |
| 5 4 2 2 | 6 1 1 1 | 15 7 | (-) 441 | 0.002988 |
| 6 1 1 3 | 2 3 2 1 | 5 10 | (+) 491 | 0.002978 |
| 6 1 1 3 | 3 3 2 1 | 6 10 | (+) 492 | -0.006070 |
| 6 1 1 3 | 2 5 1 1 | 2 12 | (-) 528 | 0.003417 |
| 6 1 1 3 | 3 5 1 1 | 3 12 | (-) 529 | 0.004143 |
| 6 1 1 3 | 1 5 3 1 | 7 12 | (-) 533 | 0.003015 |
| 5 1 2 3 | 3 2 1 1 | 12 9 | (-) 478 | 0.005978 |
| 5 1 2 3 | 1 3 1 1 | 10 10 | (-) 496 | -0.004540 |
| 5 1 2 3 | 5 4 1 1 | 14 11 | (-) 520 | -0.004381 |
| 5 1 2 3 | 3 5 1 1 | 12 12 | (+) 538 | -0.004341 |
| 8 1 3 3 | 1 3 1 1 | 16 10 | (+) 502 | -0.004040 |
| 8 1 3 3 | 1 3 1 1 | 16 10 | (-) 502 | 0.006193 |
| 2 1 5 3 | 2 1 2 1 | 20 8 | (-) 466 | 0.003281 |
| 2 1 5 3 | 2 2 1 1 | 18 9 | (+) 484 | 0.003691 |
| 2 1 5 3 | 2 2 1 1 | 18 9 | (-) 484 | -0.014403 |
| 2 1 5 3 | 1 2 2 1 | 19 9 | (+) 485 | -0.003355 |
| 2 1 5 3 | 1 2 2 1 | 19 9 | (-) 485 | -0.004404 |
| 6 7 1 5 | 3 3 2 1 | 6 15 | (-) 592 | 0.011096 |
| 8 7 3 5 | 1 2 1 1 | 16 14 | (-) 582 | 0.003123 |
| 2 7 5 5 | 2 2 2 1 | 20 14 | (-) 586 | -0.003835 |
| 2 7 5 5 | 2 3 1 2 | 18 18 | (-) 664 | 0.004975 |
| 7 2 1 1 | 1 2 1 2 | 1 4 | (-) 727 | -0.003241 |
| 7 2 1 1 | 2 2 1 2 | 2 4 | (-) 728 | 0.003152 |
| 7 2 1 1 | 3 2 1 2 | 3 4 | (-) 729 | -0.003849 |
| 7 2 1 1 | 1 2 2 2 | 4 4 | (-) 730 | -0.003941 |
| 7 2 1 1 | 3 2 2 2 | 6 4 | (-) 732 | -0.011408 |
| 8 2 2 1 | 1 2 1 2 | 10 4 | (-) 736 | -0.005473 |
| 5 2 3 1 | 1 2 1 2 | 11 4 | (-) 737 | -0.003278 |
| 5 2 3 1 | 2 2 1 3 | 12 6 | (+) 778 | -0.003761 |
| 5 2 3 1 | 4 2 1 3 | 14 6 | (-) 780 | -0.003985 |
| 5 2 3 1 | 5 2 1 3 | 15 6 | (-) 781 | -0.003063 |
| 5 2 3 1 | 6 2 1 3 | 16 6 | (-) 782 | 0.004611 |
| 3 2 5 1 | 1 1 1 2 | 17 3 | (-) 723 | 0.003951 |
| 3 2 5 1 | 2 1 1 2 | 18 3 | (-) 724 | 0.004685 |
| 3 2 5 1 | 2 1 2 2 | 20 3 | (-) 726 | -0.005748 |
| 3 2 5 1 | 2 2 1 3 | 18 6 | (-) 784 | -0.003243 |
| 3 2 5 1 | 2 2 2 3 | 20 6 | (-) 786 | -0.006797 |
| 7 1 1 2 | 2 3 3 1 | 8 9 | (-) 834 | 0.003123 |
| 7 1 1 2 | 3 4 3 1 | 9 10 | (-) 855 | -0.005978 |
| 7 1 1 2 | 3 5 1 1 | 3 11 | (+) 869 | 0.002978 |
| 7 1 1 2 | 1 5 2 1 | 4 11 | (+) 870 | -0.006070 |
| 7 1 1 2 | 1 5 3 1 | 7 11 | (-) 873 | 0.004540 |
| 5 1 3 2 | 4 1 1 1 | 14 7 | (-) 800 | 0.002988 |
| 5 1 3 2 | 1 3 1 1 | 11 9 | (-) 837 | 0.003835 |
| 5 1 3 2 | 6 4 1 1 | 16 10 | (+) 862 | 0.003691 |
| 5 1 3 2 | 6 4 1 1 | 16 10 | (-) 862 | -0.014403 |
| 5 1 3 2 | 4 5 1 1 | 14 11 | (+) 880 | -0.004040 |
| 5 1 3 2 | 4 5 1 1 | 14 11 | (-) 880 | 0.006193 |
| 3 1 5 2 | 2 2 2 1 | 20 8 | (-) 826 | 0.003281 |
| 3 1 5 2 | 2 3 1 1 | 18 9 | (-) 844 | 0.011096 |
| 3 1 5 2 | 1 4 1 1 | 17 10 | (+) 863 | -0.003355 |
| 3 1 5 2 | 1 4 1 1 | 17 10 | (-) 863 | -0.004404 |
| 5 4 3 3 | 2 1 1 1 | 12 12 | (-) 898 | -0.004381 |
| 3 4 5 3 | 2 1 2 1 | 20 12 | (-) 906 | -0.003417 |
| 7 6 1 5 | 1 1 2 1 | 4 13 | (-) 910 | -0.003015 |
| 7 6 1 5 | 3 1 2 1 | 6 13 | (-) 912 | -0.004143 |
| 8 6 2 5 | 1 1 1 1 | 10 13 | (+) 916 | 0.004341 |
| 3 6 5 5 | 2 3 1 2 | 18 18 | (-) 1024 | 0.004975 |
| 8 1 1 1 | 1 5 2 2 | 2 10 | (+) 1127 | -0.004843 |
| 8 1 1 1 | 1 5 2 2 | 2 10 | (-) 1127 | -0.006618 |
| 8 1 1 1 | 1 1 2 3 | 2 11 | (-) 1138 | 0.005024 |
| 8 1 1 1 | 1 2 1 3 | 1 12 | (-) 1148 | 0.007073 |
| 7 1 2 1 | 2 5 1 2 | 5 10 | (-) 1130 | -0.005240 |
| 7 1 2 1 | 1 3 1 3 | 4 13 | (+) 1162 | 0.005537 |
| 7 1 2 1 | 1 3 1 3 | 4 13 | (-) 1162 | -0.008141 |
| 6 1 3 1 | 1 5 1 2 | 7 10 | (+) 1132 | -0.003042 |
| 6 1 3 1 | 1 5 1 2 | 7 10 | (-) 1132 | -0.004012 |
| 6 1 3 1 | 3 1 1 3 | 9 11 | (-) 1145 | 0.003716 |
| 6 1 3 1 | 3 2 1 3 | 9 12 | (-) 1156 | -0.003338 |
| 6 1 3 1 | 2 3 1 3 | 8 13 | (-) 1166 | -0.006560 |
| 6 1 3 1 | 1 4 1 3 | 7 14 | (-) 1176 | -0.005664 |
| 6 1 3 1 | 2 4 1 3 | 8 14 | (-) 1177 | -0.003681 |
| 6 1 3 1 | 3 4 1 3 | 9 14 | (-) 1178 | -0.003730 |
| 4 1 5 1 | 1 4 2 2 | 11 9 | (+) 1125 | -0.004212 |
| 4 1 5 1 | 1 5 1 2 | 10 10 | (-) 1135 | 0.004307 |
| 4 1 5 1 | 1 5 2 2 | 11 10 | (-) 1136 | 0.005720 |
| 4 1 5 1 | 1 1 1 3 | 10 11 | (-) 1146 | -0.004011 |
| 4 1 5 1 | 1 3 1 3 | 10 13 | (-) 1168 | -0.010370 |
| 8 3 1 3 | 1 2 1 1 | 1 19 | (+) 1225 | 0.003042 |
| 8 3 1 3 | 1 2 1 1 | 1 19 | (-) 1225 | 0.004012 |
| 7 3 2 3 | 2 1 1 1 | 5 18 | (+) 1218 | -0.004212 |
| 7 3 2 3 | 1 2 1 1 | 4 19 | (+) 1228 | -0.006853 |
| 7 3 2 3 | 2 2 1 1 | 5 19 | (+) 1229 | 0.004176 |
| 7 3 2 3 | 2 2 1 1 | 5 19 | (-) 1229 | 0.005024 |
| 7 3 2 3 | 3 2 1 1 | 6 19 | (-) 1230 | 0.004307 |
| 6 3 3 3 | 1 1 1 1 | 7 18 | (+) 1220 | 0.004843 |
| 6 3 3 3 | 1 1 1 1 | 7 18 | (-) 1220 | 0.006618 |
| 6 3 3 3 | 1 2 1 1 | 7 19 | (-) 1231 | 0.005720 |
| 4 3 5 3 | 1 1 1 1 | 10 18 | (-) 1223 | -0.005240 |
| 8 5 1 5 | 1 1 3 1 | 3 20 | (-) 1238 | 0.003716 |
| 8 5 1 5 | 1 2 3 1 | 3 21 | (-) 1249 | -0.003338 |
| 8 5 1 5 | 1 3 2 1 | 2 22 | (-) 1259 | -0.010370 |
| 8 5 1 5 | 1 4 1 1 | 1 23 | (-) 1269 | -0.005664 |
| 8 5 1 5 | 1 4 2 1 | 2 23 | (-) 1270 | -0.003681 |
| 8 5 1 5 | 1 4 3 1 | 3 23 | (-) 1271 | -0.003730 |
| 7 5 2 5 | 1 1 1 1 | 4 20 | (-) 1239 | -0.004011 |
| 7 5 2 5 | 3 1 1 1 | 6 20 | (-) 1241 | -0.007073 |
| 7 5 2 5 | 1 3 1 1 | 4 22 | (-) 1261 | -0.006560 |
| 6 5 3 5 | 3 2 1 1 | 9 21 | (+) 1255 | 0.005537 |
| 6 5 3 5 | 3 2 1 1 | 9 21 | (-) 1255 | -0.008141 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9900
Printed all single excitations greater than 0.199451
Printed all double excitations greater than 0.002962
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.5953 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9338 %
Double Excitation Contribution (+/-): 0.1141 % / 0.9521 %
||T1||/||T2|| : 9.6328
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 | | -0.698156 |
| 7 2 | 1 1 | 4 | | 0.698156 |
+-----------------------------------------------------------------------------+
| 5 3 2 1 | 1 2 1 2 | 10 4 | (-) 376 | 0.025327 |
| 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | 0.038804 |
| 8 2 2 1 | 1 2 1 2 | 10 4 | (-) 736 | -0.025327 |
| 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | -0.038804 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9895
Printed all single excitations greater than 0.198931
Printed all double excitations greater than 0.020651
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.9156 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.1219 %
Double Excitation Contribution (+/-): 0.4075 % / 98.4705 %
||T1||/||T2|| : 0.1065
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 | | -0.056770 |
| 8 1 | 1 3 | 3 | | 0.089050 |
+-----------------------------------------------------------------------------+
| 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | 0.690797 |
| 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | 0.690797 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9826
Printed all single excitations greater than 0.021184
Printed all double excitations greater than 0.198875
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= 0.768634
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.323284 8.796998
2 0.353229 9.611844
3 0.770786 20.974152
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= 0.770786
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.323274 8.796726
2 0.353216 9.611503
3 0.770734 20.972727
Converged root to diff. 0.000052 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -108.517160538655546
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.7967 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4521 %
Double Excitation Contribution (+/-): 0.0897 % / 0.4582 %
||T1||/||T2|| : 13.4731
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 | | 0.698441 |
| 7 2 | 1 1 | 4 | | 0.698441 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 2 1 2 3 | 8 3 | (-) 76 | -0.004011 |
| 5 4 1 1 | 4 1 2 3 | 10 3 | (-) 78 | -0.004011 |
| 7 4 3 1 | 3 1 1 2 | 24 2 | (-) 58 | -0.003532 |
| 1 4 5 1 | 2 1 1 2 | 26 2 | (-) 60 | -0.003532 |
| 6 3 2 2 | 1 1 1 1 | 19 4 | (-) 121 | -0.005888 |
| 6 3 2 2 | 2 1 1 1 | 20 4 | (-) 122 | 0.005653 |
| 6 3 2 2 | 3 1 1 1 | 21 4 | (-) 123 | -0.005888 |
| 7 3 3 2 | 1 1 1 1 | 22 4 | (-) 124 | 0.005653 |
| 1 3 5 2 | 4 2 1 1 | 28 5 | (+) 164 | -0.003253 |
| 1 3 5 2 | 1 2 2 1 | 30 5 | (-) 166 | 0.006209 |
| 1 3 5 2 | 2 2 2 1 | 31 5 | (-) 167 | -0.006495 |
| 1 3 5 2 | 3 2 2 1 | 32 5 | (-) 168 | 0.010306 |
| 1 3 5 2 | 4 2 2 1 | 33 5 | (-) 169 | -0.008586 |
| 5 2 1 3 | 5 1 1 1 | 5 6 | (-) 175 | 0.004415 |
| 5 2 1 3 | 1 1 2 1 | 7 6 | (-) 177 | 0.007774 |
| 5 2 1 3 | 2 1 2 1 | 8 6 | (-) 178 | -0.003305 |
| 6 2 2 3 | 3 1 1 1 | 21 6 | (+) 191 | -0.003253 |
| 7 2 3 3 | 2 1 1 1 | 23 6 | (+) 193 | 0.006820 |
| 7 2 3 3 | 2 1 1 1 | 23 6 | (-) 193 | 0.010306 |
| 7 2 3 3 | 3 1 1 1 | 24 6 | (+) 194 | -0.004164 |
| 7 2 3 3 | 3 1 1 1 | 24 6 | (-) 194 | -0.008586 |
| 1 2 5 3 | 1 1 1 1 | 25 6 | (-) 195 | 0.006209 |
| 1 2 5 3 | 2 1 1 1 | 26 6 | (-) 196 | -0.006495 |
| 1 2 5 3 | 3 1 2 1 | 32 6 | (-) 202 | 0.007774 |
| 1 2 5 3 | 4 1 2 1 | 33 6 | (-) 203 | -0.003305 |
| 1 2 5 3 | 5 1 2 1 | 34 6 | (-) 204 | 0.004415 |
| 5 8 1 5 | 2 1 1 2 | 2 9 | (-) 274 | -0.005239 |
| 5 8 1 5 | 3 1 1 2 | 3 9 | (-) 275 | 0.003752 |
| 5 8 1 5 | 4 1 1 2 | 4 9 | (-) 276 | -0.005239 |
| 5 8 1 5 | 5 1 1 2 | 5 9 | (-) 277 | 0.003752 |
| 6 3 1 1 | 1 2 1 2 | 1 4 | (-) 367 | -0.011401 |
| 6 3 1 1 | 2 2 1 2 | 2 4 | (-) 368 | -0.003236 |
| 6 3 1 1 | 3 2 1 2 | 3 4 | (-) 369 | 0.003150 |
| 6 3 1 1 | 1 2 2 2 | 4 4 | (-) 370 | 0.003848 |
| 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 371 | -0.003941 |
| 5 3 2 1 | 1 2 1 2 | 10 4 | (-) 376 | -0.005465 |
| 5 3 2 1 | 2 2 1 2 | 11 4 | (-) 377 | -0.003276 |
| 5 3 2 1 | 3 2 1 3 | 12 6 | (+) 418 | -0.003759 |
| 5 3 2 1 | 5 2 1 3 | 14 6 | (-) 420 | -0.003985 |
| 5 3 2 1 | 6 2 1 3 | 15 6 | (-) 421 | -0.006794 |
| 8 3 3 1 | 1 2 1 3 | 16 6 | (-) 422 | -0.003061 |
| 2 3 5 1 | 1 1 1 2 | 17 3 | (-) 363 | 0.003950 |
| 2 3 5 1 | 2 1 1 2 | 18 3 | (-) 364 | 0.004684 |
| 2 3 5 1 | 2 1 2 2 | 20 3 | (-) 366 | -0.005748 |
| 2 3 5 1 | 1 2 1 3 | 17 6 | (-) 423 | 0.004611 |
| 2 3 5 1 | 1 2 2 3 | 19 6 | (-) 425 | -0.003244 |
| 5 4 2 2 | 6 1 1 1 | 15 7 | (-) 441 | 0.002988 |
| 6 1 1 3 | 2 3 2 1 | 5 10 | (+) 491 | 0.002982 |
| 6 1 1 3 | 3 3 2 1 | 6 10 | (+) 492 | -0.006073 |
| 6 1 1 3 | 2 5 1 1 | 2 12 | (-) 528 | 0.003418 |
| 6 1 1 3 | 3 5 1 1 | 3 12 | (-) 529 | 0.004142 |
| 6 1 1 3 | 1 5 3 1 | 7 12 | (-) 533 | 0.003014 |
| 5 1 2 3 | 3 2 1 1 | 12 9 | (-) 478 | 0.005975 |
| 5 1 2 3 | 1 3 1 1 | 10 10 | (-) 496 | -0.004539 |
| 5 1 2 3 | 5 4 1 1 | 14 11 | (-) 520 | -0.004377 |
| 5 1 2 3 | 3 5 1 1 | 12 12 | (+) 538 | -0.004339 |
| 8 1 3 3 | 1 3 1 1 | 16 10 | (+) 502 | -0.004022 |
| 8 1 3 3 | 1 3 1 1 | 16 10 | (-) 502 | 0.006181 |
| 2 1 5 3 | 2 1 2 1 | 20 8 | (-) 466 | 0.003281 |
| 2 1 5 3 | 2 2 1 1 | 18 9 | (+) 484 | 0.003664 |
| 2 1 5 3 | 2 2 1 1 | 18 9 | (-) 484 | -0.014377 |
| 2 1 5 3 | 1 2 2 1 | 19 9 | (+) 485 | -0.003354 |
| 2 1 5 3 | 1 2 2 1 | 19 9 | (-) 485 | -0.004399 |
| 6 7 1 5 | 3 3 2 1 | 6 15 | (-) 592 | 0.011089 |
| 8 7 3 5 | 1 2 1 1 | 16 14 | (-) 582 | 0.003122 |
| 2 7 5 5 | 2 2 2 1 | 20 14 | (-) 586 | -0.003833 |
| 2 7 5 5 | 2 3 1 2 | 18 18 | (-) 664 | 0.004973 |
| 7 2 1 1 | 1 2 1 2 | 1 4 | (-) 727 | -0.003236 |
| 7 2 1 1 | 2 2 1 2 | 2 4 | (-) 728 | 0.003150 |
| 7 2 1 1 | 3 2 1 2 | 3 4 | (-) 729 | -0.003848 |
| 7 2 1 1 | 1 2 2 2 | 4 4 | (-) 730 | -0.003941 |
| 7 2 1 1 | 3 2 2 2 | 6 4 | (-) 732 | -0.011401 |
| 8 2 2 1 | 1 2 1 2 | 10 4 | (-) 736 | -0.005465 |
| 5 2 3 1 | 1 2 1 2 | 11 4 | (-) 737 | -0.003276 |
| 5 2 3 1 | 2 2 1 3 | 12 6 | (+) 778 | -0.003759 |
| 5 2 3 1 | 4 2 1 3 | 14 6 | (-) 780 | -0.003985 |
| 5 2 3 1 | 5 2 1 3 | 15 6 | (-) 781 | -0.003061 |
| 5 2 3 1 | 6 2 1 3 | 16 6 | (-) 782 | 0.004611 |
| 3 2 5 1 | 1 1 1 2 | 17 3 | (-) 723 | 0.003950 |
| 3 2 5 1 | 2 1 1 2 | 18 3 | (-) 724 | 0.004684 |
| 3 2 5 1 | 2 1 2 2 | 20 3 | (-) 726 | -0.005748 |
| 3 2 5 1 | 2 2 1 3 | 18 6 | (-) 784 | -0.003244 |
| 3 2 5 1 | 2 2 2 3 | 20 6 | (-) 786 | -0.006794 |
| 7 1 1 2 | 2 3 3 1 | 8 9 | (-) 834 | 0.003122 |
| 7 1 1 2 | 3 4 3 1 | 9 10 | (-) 855 | -0.005975 |
| 7 1 1 2 | 3 5 1 1 | 3 11 | (+) 869 | 0.002982 |
| 7 1 1 2 | 1 5 2 1 | 4 11 | (+) 870 | -0.006073 |
| 7 1 1 2 | 1 5 3 1 | 7 11 | (-) 873 | 0.004539 |
| 5 1 3 2 | 4 1 1 1 | 14 7 | (-) 800 | 0.002988 |
| 5 1 3 2 | 1 3 1 1 | 11 9 | (-) 837 | 0.003833 |
| 5 1 3 2 | 6 4 1 1 | 16 10 | (+) 862 | 0.003664 |
| 5 1 3 2 | 6 4 1 1 | 16 10 | (-) 862 | -0.014377 |
| 5 1 3 2 | 4 5 1 1 | 14 11 | (+) 880 | -0.004022 |
| 5 1 3 2 | 4 5 1 1 | 14 11 | (-) 880 | 0.006181 |
| 3 1 5 2 | 2 2 2 1 | 20 8 | (-) 826 | 0.003281 |
| 3 1 5 2 | 2 3 1 1 | 18 9 | (-) 844 | 0.011089 |
| 3 1 5 2 | 1 4 1 1 | 17 10 | (+) 863 | -0.003354 |
| 3 1 5 2 | 1 4 1 1 | 17 10 | (-) 863 | -0.004399 |
| 5 4 3 3 | 2 1 1 1 | 12 12 | (-) 898 | -0.004377 |
| 3 4 5 3 | 2 1 2 1 | 20 12 | (-) 906 | -0.003418 |
| 7 6 1 5 | 1 1 2 1 | 4 13 | (-) 910 | -0.003014 |
| 7 6 1 5 | 3 1 2 1 | 6 13 | (-) 912 | -0.004142 |
| 8 6 2 5 | 1 1 1 1 | 10 13 | (+) 916 | 0.004339 |
| 3 6 5 5 | 2 3 1 2 | 18 18 | (-) 1024 | 0.004973 |
| 8 1 1 1 | 1 5 2 2 | 2 10 | (+) 1127 | -0.004842 |
| 8 1 1 1 | 1 5 2 2 | 2 10 | (-) 1127 | -0.006614 |
| 8 1 1 1 | 1 1 2 3 | 2 11 | (-) 1138 | 0.005046 |
| 8 1 1 1 | 1 2 1 3 | 1 12 | (-) 1148 | 0.007069 |
| 7 1 2 1 | 2 5 1 2 | 5 10 | (-) 1130 | -0.005228 |
| 7 1 2 1 | 1 3 1 3 | 4 13 | (+) 1162 | 0.005535 |
| 7 1 2 1 | 1 3 1 3 | 4 13 | (-) 1162 | -0.008136 |
| 6 1 3 1 | 1 5 1 2 | 7 10 | (+) 1132 | -0.003041 |
| 6 1 3 1 | 1 5 1 2 | 7 10 | (-) 1132 | -0.004009 |
| 6 1 3 1 | 3 1 1 3 | 9 11 | (-) 1145 | 0.003710 |
| 6 1 3 1 | 3 2 1 3 | 9 12 | (-) 1156 | -0.003337 |
| 6 1 3 1 | 2 3 1 3 | 8 13 | (-) 1166 | -0.006550 |
| 6 1 3 1 | 1 4 1 3 | 7 14 | (-) 1176 | -0.005658 |
| 6 1 3 1 | 2 4 1 3 | 8 14 | (-) 1177 | -0.003682 |
| 6 1 3 1 | 3 4 1 3 | 9 14 | (-) 1178 | -0.003728 |
| 4 1 5 1 | 1 4 2 2 | 11 9 | (+) 1125 | -0.004211 |
| 4 1 5 1 | 1 5 1 2 | 10 10 | (-) 1135 | 0.004272 |
| 4 1 5 1 | 1 5 2 2 | 11 10 | (-) 1136 | 0.005741 |
| 4 1 5 1 | 1 1 1 3 | 10 11 | (-) 1146 | -0.004004 |
| 4 1 5 1 | 1 3 1 3 | 10 13 | (-) 1168 | -0.010356 |
| 8 3 1 3 | 1 2 1 1 | 1 19 | (+) 1225 | 0.003041 |
| 8 3 1 3 | 1 2 1 1 | 1 19 | (-) 1225 | 0.004009 |
| 7 3 2 3 | 2 1 1 1 | 5 18 | (+) 1218 | -0.004211 |
| 7 3 2 3 | 1 2 1 1 | 4 19 | (+) 1228 | -0.006820 |
| 7 3 2 3 | 2 2 1 1 | 5 19 | (+) 1229 | 0.004164 |
| 7 3 2 3 | 2 2 1 1 | 5 19 | (-) 1229 | 0.005046 |
| 7 3 2 3 | 3 2 1 1 | 6 19 | (-) 1230 | 0.004272 |
| 6 3 3 3 | 1 1 1 1 | 7 18 | (+) 1220 | 0.004842 |
| 6 3 3 3 | 1 1 1 1 | 7 18 | (-) 1220 | 0.006614 |
| 6 3 3 3 | 1 2 1 1 | 7 19 | (-) 1231 | 0.005741 |
| 4 3 5 3 | 1 1 1 1 | 10 18 | (-) 1223 | -0.005228 |
| 8 5 1 5 | 1 1 3 1 | 3 20 | (-) 1238 | 0.003710 |
| 8 5 1 5 | 1 2 3 1 | 3 21 | (-) 1249 | -0.003337 |
| 8 5 1 5 | 1 3 2 1 | 2 22 | (-) 1259 | -0.010356 |
| 8 5 1 5 | 1 4 1 1 | 1 23 | (-) 1269 | -0.005658 |
| 8 5 1 5 | 1 4 2 1 | 2 23 | (-) 1270 | -0.003682 |
| 8 5 1 5 | 1 4 3 1 | 3 23 | (-) 1271 | -0.003728 |
| 7 5 2 5 | 1 1 1 1 | 4 20 | (-) 1239 | -0.004004 |
| 7 5 2 5 | 3 1 1 1 | 6 20 | (-) 1241 | -0.007069 |
| 7 5 2 5 | 1 3 1 1 | 4 22 | (-) 1261 | -0.006550 |
| 6 5 3 5 | 3 2 1 1 | 9 21 | (+) 1255 | 0.005535 |
| 6 5 3 5 | 3 2 1 1 | 9 21 | (-) 1255 | -0.008136 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9900
Printed all single excitations greater than 0.199451
Printed all double excitations greater than 0.002961
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.6115 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9403 %
Double Excitation Contribution (+/-): 0.1139 % / 0.9458 %
||T1||/||T2|| : 9.6624
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 | | -0.698164 |
| 7 2 | 1 1 | 4 | | 0.698164 |
+-----------------------------------------------------------------------------+
| 5 3 2 1 | 1 2 1 2 | 10 4 | (-) 376 | 0.025249 |
| 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | 0.038476 |
| 8 2 2 1 | 1 2 1 2 | 10 4 | (-) 736 | -0.025249 |
| 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | -0.038476 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9895
Printed all single excitations greater than 0.198937
Printed all double excitations greater than 0.020589
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.9727 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.1283 %
Double Excitation Contribution (+/-): 0.4056 % / 98.4662 %
||T1||/||T2|| : 0.1068
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 | | -0.057002 |
| 8 1 | 1 3 | 3 | | 0.089267 |
+-----------------------------------------------------------------------------+
| 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | 0.690781 |
| 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | 0.690781 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9826
Printed all single excitations greater than 0.021244
Printed all double excitations greater than 0.198869
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= 0.353216
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.325011 8.843987
2 0.355650 9.677716
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= 0.355650
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.325002 8.843768
2 0.355640 9.677443
Converged root to diff. 0.000010 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -108.932254609269975
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.8438 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4546 %
Double Excitation Contribution (+/-): 0.0889 % / 0.4566 %
||T1||/||T2|| : 13.5035
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 | | 0.698384 |
| 7 2 | 1 1 | 4 | | 0.698384 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 2 1 2 3 | 8 3 | (-) 76 | -0.004020 |
| 5 4 1 1 | 4 1 2 3 | 10 3 | (-) 78 | -0.004020 |
| 7 4 3 1 | 3 1 1 2 | 24 2 | (-) 58 | -0.003550 |
| 1 4 5 1 | 2 1 1 2 | 26 2 | (-) 60 | -0.003550 |
| 6 3 2 2 | 1 1 1 1 | 19 4 | (-) 121 | -0.005897 |
| 6 3 2 2 | 2 1 1 1 | 20 4 | (-) 122 | 0.005662 |
| 6 3 2 2 | 3 1 1 1 | 21 4 | (-) 123 | -0.005897 |
| 7 3 3 2 | 1 1 1 1 | 22 4 | (-) 124 | 0.005662 |
| 1 3 5 2 | 4 2 1 1 | 28 5 | (+) 164 | -0.003246 |
| 1 3 5 2 | 1 2 2 1 | 30 5 | (-) 166 | 0.006265 |
| 1 3 5 2 | 2 2 2 1 | 31 5 | (-) 167 | -0.006561 |
| 1 3 5 2 | 3 2 2 1 | 32 5 | (-) 168 | 0.010323 |
| 1 3 5 2 | 4 2 2 1 | 33 5 | (-) 169 | -0.008627 |
| 5 2 1 3 | 5 1 1 1 | 5 6 | (-) 175 | 0.004407 |
| 5 2 1 3 | 1 1 2 1 | 7 6 | (-) 177 | 0.007746 |
| 5 2 1 3 | 2 1 2 1 | 8 6 | (-) 178 | -0.003303 |
| 6 2 2 3 | 3 1 1 1 | 21 6 | (+) 191 | -0.003246 |
| 7 2 3 3 | 2 1 1 1 | 23 6 | (+) 193 | 0.006703 |
| 7 2 3 3 | 2 1 1 1 | 23 6 | (-) 193 | 0.010323 |
| 7 2 3 3 | 3 1 1 1 | 24 6 | (+) 194 | -0.004116 |
| 7 2 3 3 | 3 1 1 1 | 24 6 | (-) 194 | -0.008627 |
| 1 2 5 3 | 1 1 1 1 | 25 6 | (-) 195 | 0.006265 |
| 1 2 5 3 | 2 1 1 1 | 26 6 | (-) 196 | -0.006561 |
| 1 2 5 3 | 3 1 2 1 | 32 6 | (-) 202 | 0.007746 |
| 1 2 5 3 | 4 1 2 1 | 33 6 | (-) 203 | -0.003303 |
| 1 2 5 3 | 5 1 2 1 | 34 6 | (-) 204 | 0.004407 |
| 5 8 1 5 | 2 1 1 2 | 2 9 | (-) 274 | -0.005256 |
| 5 8 1 5 | 3 1 1 2 | 3 9 | (-) 275 | 0.003767 |
| 5 8 1 5 | 4 1 1 2 | 4 9 | (-) 276 | -0.005256 |
| 5 8 1 5 | 5 1 1 2 | 5 9 | (-) 277 | 0.003767 |
| 6 3 1 1 | 1 2 1 2 | 1 4 | (-) 367 | -0.011376 |
| 6 3 1 1 | 2 2 1 2 | 2 4 | (-) 368 | -0.003220 |
| 6 3 1 1 | 3 2 1 2 | 3 4 | (-) 369 | 0.003140 |
| 6 3 1 1 | 1 2 2 2 | 4 4 | (-) 370 | 0.003838 |
| 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 371 | -0.003937 |
| 5 3 2 1 | 1 2 1 2 | 10 4 | (-) 376 | -0.005431 |
| 5 3 2 1 | 2 2 1 2 | 11 4 | (-) 377 | -0.003252 |
| 5 3 2 1 | 3 2 1 3 | 12 6 | (+) 418 | -0.003755 |
| 5 3 2 1 | 5 2 1 3 | 14 6 | (-) 420 | -0.003987 |
| 5 3 2 1 | 6 2 1 3 | 15 6 | (-) 421 | -0.006782 |
| 8 3 3 1 | 1 2 1 3 | 16 6 | (-) 422 | -0.003039 |
| 2 3 5 1 | 1 1 1 2 | 17 3 | (-) 363 | 0.003949 |
| 2 3 5 1 | 2 1 1 2 | 18 3 | (-) 364 | 0.004677 |
| 2 3 5 1 | 2 1 2 2 | 20 3 | (-) 366 | -0.005745 |
| 2 3 5 1 | 1 2 1 3 | 17 6 | (-) 423 | 0.004600 |
| 2 3 5 1 | 1 2 2 3 | 19 6 | (-) 425 | -0.003248 |
| 5 4 2 2 | 6 1 1 1 | 15 7 | (-) 441 | 0.002981 |
| 6 1 1 3 | 2 2 3 1 | 8 9 | (+) 474 | 0.002956 |
| 6 1 1 3 | 2 3 2 1 | 5 10 | (+) 491 | 0.002999 |
| 6 1 1 3 | 3 3 2 1 | 6 10 | (+) 492 | -0.006082 |
| 6 1 1 3 | 2 5 1 1 | 2 12 | (-) 528 | 0.003423 |
| 6 1 1 3 | 3 5 1 1 | 3 12 | (-) 529 | 0.004139 |
| 6 1 1 3 | 1 5 3 1 | 7 12 | (-) 533 | 0.003009 |
| 5 1 2 3 | 3 2 1 1 | 12 9 | (-) 478 | 0.005970 |
| 5 1 2 3 | 1 3 1 1 | 10 10 | (-) 496 | -0.004539 |
| 5 1 2 3 | 5 4 1 1 | 14 11 | (-) 520 | -0.004357 |
| 5 1 2 3 | 3 5 1 1 | 12 12 | (+) 538 | -0.004333 |
| 8 1 3 3 | 1 3 1 1 | 16 10 | (+) 502 | -0.003940 |
| 8 1 3 3 | 1 3 1 1 | 16 10 | (-) 502 | 0.006125 |
| 2 1 5 3 | 2 1 2 1 | 20 8 | (-) 466 | 0.003280 |
| 2 1 5 3 | 2 2 1 1 | 18 9 | (+) 484 | 0.003564 |
| 2 1 5 3 | 2 2 1 1 | 18 9 | (-) 484 | -0.014249 |
| 2 1 5 3 | 1 2 2 1 | 19 9 | (+) 485 | -0.003345 |
| 2 1 5 3 | 1 2 2 1 | 19 9 | (-) 485 | -0.004372 |
| 6 7 1 5 | 3 3 2 1 | 6 15 | (-) 592 | 0.011064 |
| 8 7 3 5 | 1 2 1 1 | 16 14 | (-) 582 | 0.003123 |
| 2 7 5 5 | 2 2 2 1 | 20 14 | (-) 586 | -0.003828 |
| 2 7 5 5 | 2 3 1 2 | 18 18 | (-) 664 | 0.004970 |
| 7 2 1 1 | 1 2 1 2 | 1 4 | (-) 727 | -0.003220 |
| 7 2 1 1 | 2 2 1 2 | 2 4 | (-) 728 | 0.003140 |
| 7 2 1 1 | 3 2 1 2 | 3 4 | (-) 729 | -0.003838 |
| 7 2 1 1 | 1 2 2 2 | 4 4 | (-) 730 | -0.003937 |
| 7 2 1 1 | 3 2 2 2 | 6 4 | (-) 732 | -0.011376 |
| 8 2 2 1 | 1 2 1 2 | 10 4 | (-) 736 | -0.005431 |
| 5 2 3 1 | 1 2 1 2 | 11 4 | (-) 737 | -0.003252 |
| 5 2 3 1 | 2 2 1 3 | 12 6 | (+) 778 | -0.003755 |
| 5 2 3 1 | 4 2 1 3 | 14 6 | (-) 780 | -0.003987 |
| 5 2 3 1 | 5 2 1 3 | 15 6 | (-) 781 | -0.003039 |
| 5 2 3 1 | 6 2 1 3 | 16 6 | (-) 782 | 0.004600 |
| 3 2 5 1 | 1 1 1 2 | 17 3 | (-) 723 | 0.003949 |
| 3 2 5 1 | 2 1 1 2 | 18 3 | (-) 724 | 0.004677 |
| 3 2 5 1 | 2 1 2 2 | 20 3 | (-) 726 | -0.005745 |
| 3 2 5 1 | 2 2 1 3 | 18 6 | (-) 784 | -0.003248 |
| 3 2 5 1 | 2 2 2 3 | 20 6 | (-) 786 | -0.006782 |
| 7 1 1 2 | 2 3 3 1 | 8 9 | (-) 834 | 0.003123 |
| 7 1 1 2 | 3 4 2 1 | 6 10 | (+) 852 | 0.002956 |
| 7 1 1 2 | 3 4 3 1 | 9 10 | (-) 855 | -0.005970 |
| 7 1 1 2 | 3 5 1 1 | 3 11 | (+) 869 | 0.002999 |
| 7 1 1 2 | 1 5 2 1 | 4 11 | (+) 870 | -0.006082 |
| 7 1 1 2 | 1 5 3 1 | 7 11 | (-) 873 | 0.004539 |
| 5 1 3 2 | 4 1 1 1 | 14 7 | (-) 800 | 0.002981 |
| 5 1 3 2 | 1 3 1 1 | 11 9 | (-) 837 | 0.003828 |
| 5 1 3 2 | 6 4 1 1 | 16 10 | (+) 862 | 0.003564 |
| 5 1 3 2 | 6 4 1 1 | 16 10 | (-) 862 | -0.014249 |
| 5 1 3 2 | 4 5 1 1 | 14 11 | (+) 880 | -0.003940 |
| 5 1 3 2 | 4 5 1 1 | 14 11 | (-) 880 | 0.006125 |
| 3 1 5 2 | 2 2 2 1 | 20 8 | (-) 826 | 0.003280 |
| 3 1 5 2 | 2 3 1 1 | 18 9 | (-) 844 | 0.011064 |
| 3 1 5 2 | 1 4 1 1 | 17 10 | (+) 863 | -0.003345 |
| 3 1 5 2 | 1 4 1 1 | 17 10 | (-) 863 | -0.004372 |
| 5 4 3 3 | 2 1 1 1 | 12 12 | (-) 898 | -0.004357 |
| 3 4 5 3 | 2 1 2 1 | 20 12 | (-) 906 | -0.003423 |
| 7 6 1 5 | 1 1 2 1 | 4 13 | (-) 910 | -0.003009 |
| 7 6 1 5 | 3 1 2 1 | 6 13 | (-) 912 | -0.004139 |
| 8 6 2 5 | 1 1 1 1 | 10 13 | (+) 916 | 0.004333 |
| 3 6 5 5 | 2 3 1 2 | 18 18 | (-) 1024 | 0.004970 |
| 8 1 1 1 | 1 5 2 2 | 2 10 | (+) 1127 | -0.004836 |
| 8 1 1 1 | 1 5 2 2 | 2 10 | (-) 1127 | -0.006599 |
| 8 1 1 1 | 1 1 2 3 | 2 11 | (-) 1138 | 0.005120 |
| 8 1 1 1 | 1 2 1 3 | 1 12 | (-) 1148 | 0.007053 |
| 7 1 2 1 | 2 5 1 2 | 5 10 | (-) 1130 | -0.005156 |
| 7 1 2 1 | 1 3 1 3 | 4 13 | (+) 1162 | 0.005515 |
| 7 1 2 1 | 1 3 1 3 | 4 13 | (-) 1162 | -0.008112 |
| 6 1 3 1 | 1 5 1 2 | 7 10 | (+) 1132 | -0.003042 |
| 6 1 3 1 | 1 5 1 2 | 7 10 | (-) 1132 | -0.003997 |
| 6 1 3 1 | 3 1 1 3 | 9 11 | (-) 1145 | 0.003653 |
| 6 1 3 1 | 3 2 1 3 | 9 12 | (-) 1156 | -0.003330 |
| 6 1 3 1 | 2 3 1 3 | 8 13 | (-) 1166 | -0.006517 |
| 6 1 3 1 | 1 4 1 3 | 7 14 | (-) 1176 | -0.005638 |
| 6 1 3 1 | 2 4 1 3 | 8 14 | (-) 1177 | -0.003683 |
| 6 1 3 1 | 3 4 1 3 | 9 14 | (-) 1178 | -0.003721 |
| 4 1 5 1 | 1 4 2 2 | 11 9 | (+) 1125 | -0.004209 |
| 4 1 5 1 | 1 5 1 2 | 10 10 | (-) 1135 | 0.004130 |
| 4 1 5 1 | 1 5 2 2 | 11 10 | (-) 1136 | 0.005813 |
| 4 1 5 1 | 1 1 1 3 | 10 11 | (-) 1146 | -0.003967 |
| 4 1 5 1 | 1 3 1 3 | 10 13 | (-) 1168 | -0.010306 |
| 8 3 1 3 | 1 2 1 1 | 1 19 | (+) 1225 | 0.003042 |
| 8 3 1 3 | 1 2 1 1 | 1 19 | (-) 1225 | 0.003997 |
| 7 3 2 3 | 2 1 1 1 | 5 18 | (+) 1218 | -0.004209 |
| 7 3 2 3 | 1 2 1 1 | 4 19 | (+) 1228 | -0.006703 |
| 7 3 2 3 | 2 2 1 1 | 5 19 | (+) 1229 | 0.004116 |
| 7 3 2 3 | 2 2 1 1 | 5 19 | (-) 1229 | 0.005120 |
| 7 3 2 3 | 3 2 1 1 | 6 19 | (-) 1230 | 0.004130 |
| 6 3 3 3 | 1 1 1 1 | 7 18 | (+) 1220 | 0.004836 |
| 6 3 3 3 | 1 1 1 1 | 7 18 | (-) 1220 | 0.006599 |
| 6 3 3 3 | 1 2 1 1 | 7 19 | (-) 1231 | 0.005813 |
| 4 3 5 3 | 1 1 1 1 | 10 18 | (-) 1223 | -0.005156 |
| 8 5 1 5 | 1 1 3 1 | 3 20 | (-) 1238 | 0.003653 |
| 8 5 1 5 | 1 2 3 1 | 3 21 | (-) 1249 | -0.003330 |
| 8 5 1 5 | 1 3 2 1 | 2 22 | (-) 1259 | -0.010306 |
| 8 5 1 5 | 1 4 1 1 | 1 23 | (-) 1269 | -0.005638 |
| 8 5 1 5 | 1 4 2 1 | 2 23 | (-) 1270 | -0.003683 |
| 8 5 1 5 | 1 4 3 1 | 3 23 | (-) 1271 | -0.003721 |
| 7 5 2 5 | 1 1 1 1 | 4 20 | (-) 1239 | -0.003967 |
| 7 5 2 5 | 3 1 1 1 | 6 20 | (-) 1241 | -0.007053 |
| 7 5 2 5 | 1 3 1 1 | 4 22 | (-) 1261 | -0.006517 |
| 6 5 3 5 | 3 2 1 1 | 9 21 | (+) 1255 | 0.005515 |
| 6 5 3 5 | 3 2 1 1 | 9 21 | (-) 1255 | -0.008112 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9899
Printed all single excitations greater than 0.199454
Printed all double excitations greater than 0.002954
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.6774 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9659 %
Double Excitation Contribution (+/-): 0.1129 % / 0.9212 %
||T1||/||T2|| : 9.7829
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 | | -0.698193 |
| 7 2 | 1 1 | 4 | | 0.698193 |
+-----------------------------------------------------------------------------+
| 5 3 2 1 | 1 2 1 2 | 10 4 | (-) 376 | 0.024970 |
| 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | 0.037173 |
| 8 2 2 1 | 1 2 1 2 | 10 4 | (-) 736 | -0.024970 |
| 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | -0.037173 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9894
Printed all single excitations greater than 0.198963
Printed all double excitations greater than 0.020338
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.325002
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.325103 8.846499
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.325103
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.325103 8.846490
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -108.962791581060984
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.8465 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4546 %
Double Excitation Contribution (+/-): 0.0889 % / 0.4566 %
||T1||/||T2|| : 13.5035
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 | | 0.698384 |
| 7 2 | 1 1 | 4 | | 0.698384 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 2 1 2 3 | 8 3 | (-) 76 | -0.004020 |
| 5 4 1 1 | 4 1 2 3 | 10 3 | (-) 78 | -0.004020 |
| 7 4 3 1 | 3 1 1 2 | 24 2 | (-) 58 | -0.003550 |
| 1 4 5 1 | 2 1 1 2 | 26 2 | (-) 60 | -0.003550 |
| 6 3 2 2 | 1 1 1 1 | 19 4 | (-) 121 | -0.005897 |
| 6 3 2 2 | 2 1 1 1 | 20 4 | (-) 122 | 0.005662 |
| 6 3 2 2 | 3 1 1 1 | 21 4 | (-) 123 | -0.005897 |
| 7 3 3 2 | 1 1 1 1 | 22 4 | (-) 124 | 0.005662 |
| 1 3 5 2 | 4 2 1 1 | 28 5 | (+) 164 | -0.003246 |
| 1 3 5 2 | 1 2 2 1 | 30 5 | (-) 166 | 0.006265 |
| 1 3 5 2 | 2 2 2 1 | 31 5 | (-) 167 | -0.006561 |
| 1 3 5 2 | 3 2 2 1 | 32 5 | (-) 168 | 0.010323 |
| 1 3 5 2 | 4 2 2 1 | 33 5 | (-) 169 | -0.008627 |
| 5 2 1 3 | 5 1 1 1 | 5 6 | (-) 175 | 0.004407 |
| 5 2 1 3 | 1 1 2 1 | 7 6 | (-) 177 | 0.007746 |
| 5 2 1 3 | 2 1 2 1 | 8 6 | (-) 178 | -0.003303 |
| 6 2 2 3 | 3 1 1 1 | 21 6 | (+) 191 | -0.003246 |
| 7 2 3 3 | 2 1 1 1 | 23 6 | (+) 193 | 0.006703 |
| 7 2 3 3 | 2 1 1 1 | 23 6 | (-) 193 | 0.010323 |
| 7 2 3 3 | 3 1 1 1 | 24 6 | (+) 194 | -0.004116 |
| 7 2 3 3 | 3 1 1 1 | 24 6 | (-) 194 | -0.008627 |
| 1 2 5 3 | 1 1 1 1 | 25 6 | (-) 195 | 0.006265 |
| 1 2 5 3 | 2 1 1 1 | 26 6 | (-) 196 | -0.006561 |
| 1 2 5 3 | 3 1 2 1 | 32 6 | (-) 202 | 0.007746 |
| 1 2 5 3 | 4 1 2 1 | 33 6 | (-) 203 | -0.003303 |
| 1 2 5 3 | 5 1 2 1 | 34 6 | (-) 204 | 0.004407 |
| 5 8 1 5 | 2 1 1 2 | 2 9 | (-) 274 | -0.005256 |
| 5 8 1 5 | 3 1 1 2 | 3 9 | (-) 275 | 0.003767 |
| 5 8 1 5 | 4 1 1 2 | 4 9 | (-) 276 | -0.005256 |
| 5 8 1 5 | 5 1 1 2 | 5 9 | (-) 277 | 0.003767 |
| 6 3 1 1 | 1 2 1 2 | 1 4 | (-) 367 | -0.011376 |
| 6 3 1 1 | 2 2 1 2 | 2 4 | (-) 368 | -0.003220 |
| 6 3 1 1 | 3 2 1 2 | 3 4 | (-) 369 | 0.003140 |
| 6 3 1 1 | 1 2 2 2 | 4 4 | (-) 370 | 0.003838 |
| 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 371 | -0.003937 |
| 5 3 2 1 | 1 2 1 2 | 10 4 | (-) 376 | -0.005431 |
| 5 3 2 1 | 2 2 1 2 | 11 4 | (-) 377 | -0.003252 |
| 5 3 2 1 | 3 2 1 3 | 12 6 | (+) 418 | -0.003755 |
| 5 3 2 1 | 5 2 1 3 | 14 6 | (-) 420 | -0.003987 |
| 5 3 2 1 | 6 2 1 3 | 15 6 | (-) 421 | -0.006782 |
| 8 3 3 1 | 1 2 1 3 | 16 6 | (-) 422 | -0.003039 |
| 2 3 5 1 | 1 1 1 2 | 17 3 | (-) 363 | 0.003949 |
| 2 3 5 1 | 2 1 1 2 | 18 3 | (-) 364 | 0.004677 |
| 2 3 5 1 | 2 1 2 2 | 20 3 | (-) 366 | -0.005745 |
| 2 3 5 1 | 1 2 1 3 | 17 6 | (-) 423 | 0.004600 |
| 2 3 5 1 | 1 2 2 3 | 19 6 | (-) 425 | -0.003248 |
| 5 4 2 2 | 6 1 1 1 | 15 7 | (-) 441 | 0.002981 |
| 6 1 1 3 | 2 2 3 1 | 8 9 | (+) 474 | 0.002956 |
| 6 1 1 3 | 2 3 2 1 | 5 10 | (+) 491 | 0.002999 |
| 6 1 1 3 | 3 3 2 1 | 6 10 | (+) 492 | -0.006082 |
| 6 1 1 3 | 2 5 1 1 | 2 12 | (-) 528 | 0.003423 |
| 6 1 1 3 | 3 5 1 1 | 3 12 | (-) 529 | 0.004139 |
| 6 1 1 3 | 1 5 3 1 | 7 12 | (-) 533 | 0.003009 |
| 5 1 2 3 | 3 2 1 1 | 12 9 | (-) 478 | 0.005970 |
| 5 1 2 3 | 1 3 1 1 | 10 10 | (-) 496 | -0.004539 |
| 5 1 2 3 | 5 4 1 1 | 14 11 | (-) 520 | -0.004357 |
| 5 1 2 3 | 3 5 1 1 | 12 12 | (+) 538 | -0.004333 |
| 8 1 3 3 | 1 3 1 1 | 16 10 | (+) 502 | -0.003940 |
| 8 1 3 3 | 1 3 1 1 | 16 10 | (-) 502 | 0.006125 |
| 2 1 5 3 | 2 1 2 1 | 20 8 | (-) 466 | 0.003280 |
| 2 1 5 3 | 2 2 1 1 | 18 9 | (+) 484 | 0.003564 |
| 2 1 5 3 | 2 2 1 1 | 18 9 | (-) 484 | -0.014249 |
| 2 1 5 3 | 1 2 2 1 | 19 9 | (+) 485 | -0.003345 |
| 2 1 5 3 | 1 2 2 1 | 19 9 | (-) 485 | -0.004372 |
| 6 7 1 5 | 3 3 2 1 | 6 15 | (-) 592 | 0.011064 |
| 8 7 3 5 | 1 2 1 1 | 16 14 | (-) 582 | 0.003123 |
| 2 7 5 5 | 2 2 2 1 | 20 14 | (-) 586 | -0.003828 |
| 2 7 5 5 | 2 3 1 2 | 18 18 | (-) 664 | 0.004970 |
| 7 2 1 1 | 1 2 1 2 | 1 4 | (-) 727 | -0.003220 |
| 7 2 1 1 | 2 2 1 2 | 2 4 | (-) 728 | 0.003140 |
| 7 2 1 1 | 3 2 1 2 | 3 4 | (-) 729 | -0.003838 |
| 7 2 1 1 | 1 2 2 2 | 4 4 | (-) 730 | -0.003937 |
| 7 2 1 1 | 3 2 2 2 | 6 4 | (-) 732 | -0.011376 |
| 8 2 2 1 | 1 2 1 2 | 10 4 | (-) 736 | -0.005431 |
| 5 2 3 1 | 1 2 1 2 | 11 4 | (-) 737 | -0.003252 |
| 5 2 3 1 | 2 2 1 3 | 12 6 | (+) 778 | -0.003755 |
| 5 2 3 1 | 4 2 1 3 | 14 6 | (-) 780 | -0.003987 |
| 5 2 3 1 | 5 2 1 3 | 15 6 | (-) 781 | -0.003039 |
| 5 2 3 1 | 6 2 1 3 | 16 6 | (-) 782 | 0.004600 |
| 3 2 5 1 | 1 1 1 2 | 17 3 | (-) 723 | 0.003949 |
| 3 2 5 1 | 2 1 1 2 | 18 3 | (-) 724 | 0.004677 |
| 3 2 5 1 | 2 1 2 2 | 20 3 | (-) 726 | -0.005745 |
| 3 2 5 1 | 2 2 1 3 | 18 6 | (-) 784 | -0.003248 |
| 3 2 5 1 | 2 2 2 3 | 20 6 | (-) 786 | -0.006782 |
| 7 1 1 2 | 2 3 3 1 | 8 9 | (-) 834 | 0.003123 |
| 7 1 1 2 | 3 4 2 1 | 6 10 | (+) 852 | 0.002956 |
| 7 1 1 2 | 3 4 3 1 | 9 10 | (-) 855 | -0.005970 |
| 7 1 1 2 | 3 5 1 1 | 3 11 | (+) 869 | 0.002999 |
| 7 1 1 2 | 1 5 2 1 | 4 11 | (+) 870 | -0.006082 |
| 7 1 1 2 | 1 5 3 1 | 7 11 | (-) 873 | 0.004539 |
| 5 1 3 2 | 4 1 1 1 | 14 7 | (-) 800 | 0.002981 |
| 5 1 3 2 | 1 3 1 1 | 11 9 | (-) 837 | 0.003828 |
| 5 1 3 2 | 6 4 1 1 | 16 10 | (+) 862 | 0.003564 |
| 5 1 3 2 | 6 4 1 1 | 16 10 | (-) 862 | -0.014249 |
| 5 1 3 2 | 4 5 1 1 | 14 11 | (+) 880 | -0.003940 |
| 5 1 3 2 | 4 5 1 1 | 14 11 | (-) 880 | 0.006125 |
| 3 1 5 2 | 2 2 2 1 | 20 8 | (-) 826 | 0.003280 |
| 3 1 5 2 | 2 3 1 1 | 18 9 | (-) 844 | 0.011064 |
| 3 1 5 2 | 1 4 1 1 | 17 10 | (+) 863 | -0.003345 |
| 3 1 5 2 | 1 4 1 1 | 17 10 | (-) 863 | -0.004372 |
| 5 4 3 3 | 2 1 1 1 | 12 12 | (-) 898 | -0.004357 |
| 3 4 5 3 | 2 1 2 1 | 20 12 | (-) 906 | -0.003423 |
| 7 6 1 5 | 1 1 2 1 | 4 13 | (-) 910 | -0.003009 |
| 7 6 1 5 | 3 1 2 1 | 6 13 | (-) 912 | -0.004139 |
| 8 6 2 5 | 1 1 1 1 | 10 13 | (+) 916 | 0.004333 |
| 3 6 5 5 | 2 3 1 2 | 18 18 | (-) 1024 | 0.004970 |
| 8 1 1 1 | 1 5 2 2 | 2 10 | (+) 1127 | -0.004836 |
| 8 1 1 1 | 1 5 2 2 | 2 10 | (-) 1127 | -0.006599 |
| 8 1 1 1 | 1 1 2 3 | 2 11 | (-) 1138 | 0.005120 |
| 8 1 1 1 | 1 2 1 3 | 1 12 | (-) 1148 | 0.007053 |
| 7 1 2 1 | 2 5 1 2 | 5 10 | (-) 1130 | -0.005156 |
| 7 1 2 1 | 1 3 1 3 | 4 13 | (+) 1162 | 0.005515 |
| 7 1 2 1 | 1 3 1 3 | 4 13 | (-) 1162 | -0.008112 |
| 6 1 3 1 | 1 5 1 2 | 7 10 | (+) 1132 | -0.003042 |
| 6 1 3 1 | 1 5 1 2 | 7 10 | (-) 1132 | -0.003997 |
| 6 1 3 1 | 3 1 1 3 | 9 11 | (-) 1145 | 0.003653 |
| 6 1 3 1 | 3 2 1 3 | 9 12 | (-) 1156 | -0.003330 |
| 6 1 3 1 | 2 3 1 3 | 8 13 | (-) 1166 | -0.006517 |
| 6 1 3 1 | 1 4 1 3 | 7 14 | (-) 1176 | -0.005638 |
| 6 1 3 1 | 2 4 1 3 | 8 14 | (-) 1177 | -0.003683 |
| 6 1 3 1 | 3 4 1 3 | 9 14 | (-) 1178 | -0.003721 |
| 4 1 5 1 | 1 4 2 2 | 11 9 | (+) 1125 | -0.004209 |
| 4 1 5 1 | 1 5 1 2 | 10 10 | (-) 1135 | 0.004130 |
| 4 1 5 1 | 1 5 2 2 | 11 10 | (-) 1136 | 0.005813 |
| 4 1 5 1 | 1 1 1 3 | 10 11 | (-) 1146 | -0.003967 |
| 4 1 5 1 | 1 3 1 3 | 10 13 | (-) 1168 | -0.010306 |
| 8 3 1 3 | 1 2 1 1 | 1 19 | (+) 1225 | 0.003042 |
| 8 3 1 3 | 1 2 1 1 | 1 19 | (-) 1225 | 0.003997 |
| 7 3 2 3 | 2 1 1 1 | 5 18 | (+) 1218 | -0.004209 |
| 7 3 2 3 | 1 2 1 1 | 4 19 | (+) 1228 | -0.006703 |
| 7 3 2 3 | 2 2 1 1 | 5 19 | (+) 1229 | 0.004116 |
| 7 3 2 3 | 2 2 1 1 | 5 19 | (-) 1229 | 0.005120 |
| 7 3 2 3 | 3 2 1 1 | 6 19 | (-) 1230 | 0.004130 |
| 6 3 3 3 | 1 1 1 1 | 7 18 | (+) 1220 | 0.004836 |
| 6 3 3 3 | 1 1 1 1 | 7 18 | (-) 1220 | 0.006599 |
| 6 3 3 3 | 1 2 1 1 | 7 19 | (-) 1231 | 0.005813 |
| 4 3 5 3 | 1 1 1 1 | 10 18 | (-) 1223 | -0.005156 |
| 8 5 1 5 | 1 1 3 1 | 3 20 | (-) 1238 | 0.003653 |
| 8 5 1 5 | 1 2 3 1 | 3 21 | (-) 1249 | -0.003330 |
| 8 5 1 5 | 1 3 2 1 | 2 22 | (-) 1259 | -0.010306 |
| 8 5 1 5 | 1 4 1 1 | 1 23 | (-) 1269 | -0.005638 |
| 8 5 1 5 | 1 4 2 1 | 2 23 | (-) 1270 | -0.003683 |
| 8 5 1 5 | 1 4 3 1 | 3 23 | (-) 1271 | -0.003721 |
| 7 5 2 5 | 1 1 1 1 | 4 20 | (-) 1239 | -0.003967 |
| 7 5 2 5 | 3 1 1 1 | 6 20 | (-) 1241 | -0.007053 |
| 7 5 2 5 | 1 3 1 1 | 4 22 | (-) 1261 | -0.006517 |
| 6 5 3 5 | 3 2 1 1 | 9 21 | (+) 1255 | 0.005515 |
| 6 5 3 5 | 3 2 1 1 | 9 21 | (-) 1255 | -0.008112 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9899
Printed all single excitations greater than 0.199454
Printed all double excitations greater than 0.002954
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -108.9523427046
Total MP2 energy: -109.2736759951
Total CC2 energy: -109.2792286621
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.9391012 | 25.55424 | 206108.879 | 93.16 |
| ^1Ag | 2 | 1.0095419 | 27.47103 | 221568.823 | 95.98 |
| ^1Ag | 3 | 1.0551439 | 28.71193 | 231577.319 | 93.79 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.8814521 | 23.98553 | 193456.367 | 98.76 |
| ^3Ag | 2 | 0.9694520 | 26.38013 | 212770.113 | 98.73 |
| ^3Ag | 3 | 0.9936171 | 27.03770 | 218073.743 | 97.46 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.5302585 | 14.42907 | 116378.285 | 92.73 |
| ^1B3u | 2 | 1.0141101 | 27.59534 | 222571.443 | 94.38 |
| ^1B3u | 3 | 1.0639444 | 28.95140 | 233508.792 | 98.15 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.4274233 | 11.63078 | 93808.562 | 98.50 |
| ^3B3u | 2 | 0.9894593 | 26.92456 | 217161.210 | 98.38 |
| ^3B3u | 3 | 1.0215730 | 27.79841 | 224209.351 | 99.34 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.5302585 | 14.42907 | 116378.285 | 92.73 |
| ^1B2u | 2 | 1.0141101 | 27.59534 | 222571.443 | 94.38 |
| ^1B2u | 3 | 1.0639444 | 28.95140 | 233508.792 | 98.15 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.4274233 | 11.63078 | 93808.562 | 98.50 |
| ^3B2u | 2 | 0.9894593 | 26.92456 | 217161.210 | 98.38 |
| ^3B2u | 3 | 1.0215730 | 27.79841 | 224209.351 | 99.34 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 1.0679063 | 29.05921 | 234378.340 | 95.19 |
| ^1B1g | 2 | 1.0715421 | 29.15814 | 235176.307 | 95.69 |
| ^1B1g | 3 | 1.5216138 | 41.40522 | 333955.620 | 5.83 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 1.0478371 | 28.51310 | 229973.664 | 98.90 |
| ^3B1g | 2 | 1.0715468 | 29.15827 | 235177.327 | 98.69 |
| ^3B1g | 3 | 1.5239753 | 41.46948 | 334473.908 | 18.01 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.4015677 | 10.92721 | 88133.929 | 98.11 |
| ^1B1u | 2 | 0.6108580 | 16.62229 | 134067.833 | 97.85 |
| ^1B1u | 3 | 0.8107186 | 22.06078 | 177932.163 | 95.26 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.2945599 | 8.01538 | 64648.419 | 99.59 |
| ^3B1u | 2 | 0.3395876 | 9.24065 | 74530.860 | 99.57 |
| ^3B1u | 3 | 0.7597340 | 20.67341 | 166742.342 | 98.60 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.3488642 | 9.49308 | 76566.843 | 95.62 |
| ^1B2g | 2 | 0.8779641 | 23.89062 | 192690.852 | 97.23 |
| ^1B2g | 3 | 1.0733639 | 29.20772 | 235576.149 | 89.20 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.2981025 | 8.11178 | 65425.931 | 98.91 |
| ^3B2g | 2 | 0.8385058 | 22.81690 | 184030.753 | 99.31 |
| ^3B2g | 3 | 1.0414601 | 28.33957 | 228574.079 | 98.44 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.3488642 | 9.49308 | 76566.843 | 95.62 |
| ^1B3g | 2 | 0.8779641 | 23.89062 | 192690.852 | 97.23 |
| ^1B3g | 3 | 1.0733639 | 29.20772 | 235576.149 | 89.20 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.2981025 | 8.11178 | 65425.931 | 98.91 |
| ^3B3g | 2 | 0.8385058 | 22.81690 | 184030.753 | 99.31 |
| ^3B3g | 3 | 1.0414601 | 28.33957 | 228574.079 | 98.44 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.3805203 | 10.35448 | 83514.542 | 98.51 |
| ^1Au | 2 | 0.4015676 | 10.92721 | 88133.907 | 98.11 |
| ^1Au | 3 | 1.2336548 | 33.56945 | 270755.921 | 94.39 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.3395878 | 9.24065 | 74530.903 | 99.57 |
| ^3Au | 2 | 0.3770759 | 10.26076 | 82758.595 | 99.42 |
| ^3Au | 3 | 1.2198439 | 33.19364 | 267724.798 | 98.64 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -108.3401275023
2 ^1Ag -108.2696868118
3 ^1Ag -108.2240847513
1 ^3Ag -108.3977765901
2 ^3Ag -108.3097766860
3 ^3Ag -108.2856115722
1 ^1B3u -108.7489701759
2 ^1B3u -108.2651185391
3 ^1B3u -108.2152843111
1 ^3B3u -108.8518054006
2 ^3B3u -108.2897693785
3 ^3B3u -108.2576556836
1 ^1B2u -108.7489701759
2 ^1B2u -108.2651185391
3 ^1B2u -108.2152843111
1 ^3B2u -108.8518054006
2 ^3B2u -108.2897693785
3 ^3B2u -108.2576556836
1 ^1B1g -108.2113223615
2 ^1B1g -108.2076865550
3 ^1B1g -107.7576148847
1 ^3B1g -108.2313915396
2 ^3B1g -108.2076819069
3 ^3B1g -107.7552533890
1 ^1B1u -108.8776609304
2 ^1B1u -108.6683706617
3 ^1B1u -108.4685100679
1 ^3B1u -108.9846687892
2 ^3B1u -108.9396410751
3 ^3B1u -108.5194946454
1 ^1B2g -108.9303644530
2 ^1B2g -108.4012645316
3 ^1B2g -108.2058647402
1 ^3B2g -108.9811261827
2 ^3B2g -108.4407228490
3 ^3B2g -108.2377685183
1 ^1B3g -108.9303644530
2 ^1B3g -108.4012645316
3 ^1B3g -108.2058647402
1 ^3B3g -108.9811261827
2 ^3B3g -108.4407228490
3 ^3B3g -108.2377685183
1 ^1Au -108.8987084090
2 ^1Au -108.8776610292
3 ^1Au -108.0455739037
1 ^3Au -108.9396408781
2 ^3Au -108.9021527550
3 ^3Au -108.0593847134
Total SCF energy: -108.9523427046
Total RSTAR energy: -109.2792286621
Total CCSD energy: -109.2745377659
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.7255142 | 19.74224 | 159231.951 | 1.07 |
| ^1Ag | 2 | 0.8116793 | 22.08692 | 178143.008 | 4.19 |
| ^1Ag | 3 | 0.9042066 | 24.60471 | 198450.397 | 8.11 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.7264292 | 19.76714 | 159432.775 | 0.40 |
| ^3Ag | 2 | 0.8757011 | 23.82904 | 192194.174 | 97.91 |
| ^3Ag | 3 | 0.9167699 | 24.94658 | 201207.732 | 45.88 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.5101683 | 13.88239 | 111968.996 | 83.68 |
| ^1B3u | 2 | 0.8063814 | 21.94275 | 176980.249 | 9.66 |
| ^1B3u | 3 | 0.8685101 | 23.63336 | 190615.932 | 2.11 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.4207137 | 11.44820 | 92335.987 | 97.90 |
| ^3B3u | 2 | 0.7235201 | 19.68798 | 158794.300 | 2.47 |
| ^3B3u | 3 | 0.7947351 | 21.62584 | 174424.183 | 3.70 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.5101683 | 13.88239 | 111968.996 | 83.68 |
| ^1B2u | 2 | 0.8063814 | 21.94275 | 176980.249 | 9.66 |
| ^1B2u | 3 | 0.8685101 | 23.63336 | 190615.932 | 2.11 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.4207137 | 11.44820 | 92335.987 | 97.90 |
| ^3B2u | 2 | 0.7235201 | 19.68798 | 158794.300 | 2.47 |
| ^3B2u | 3 | 0.7947351 | 21.62584 | 174424.183 | 3.70 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.7919587 | 21.55029 | 173814.831 | 0.26 |
| ^1B1g | 2 | 0.7969004 | 21.68476 | 174899.410 | 0.00 |
| ^1B1g | 3 | 0.8793981 | 23.92964 | 193005.572 | 1.24 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.7264287 | 19.76713 | 159432.680 | 0.40 |
| ^3B1g | 2 | 0.7630557 | 20.76380 | 167471.365 | 0.00 |
| ^3B1g | 3 | 0.7848418 | 21.35663 | 172252.852 | 1.54 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.3882491 | 10.56479 | 85210.817 | 96.73 |
| ^1B1u | 2 | 0.6134044 | 16.69158 | 134626.701 | 97.09 |
| ^1B1u | 3 | 0.8144466 | 22.16222 | 178750.373 | 93.78 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.2763149 | 7.51891 | 60644.116 | 99.51 |
| ^3B1u | 2 | 0.3276163 | 8.91489 | 71903.466 | 99.47 |
| ^3B1u | 3 | 0.7535974 | 20.50643 | 165395.504 | 97.06 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.3469469 | 9.44091 | 76146.044 | 94.19 |
| ^1B2g | 2 | 0.8552212 | 23.27175 | 187699.351 | 88.37 |
| ^1B2g | 3 | 0.9104209 | 24.77381 | 199814.294 | 43.48 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.2945666 | 8.01556 | 64649.889 | 98.78 |
| ^3B2g | 2 | 0.8200043 | 22.31345 | 179970.130 | 97.69 |
| ^3B2g | 3 | 0.8619086 | 23.45373 | 189167.081 | 27.05 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.3469469 | 9.44091 | 76146.044 | 94.19 |
| ^1B3g | 2 | 0.8552212 | 23.27175 | 187699.351 | 88.37 |
| ^1B3g | 3 | 0.9104209 | 24.77381 | 199814.294 | 43.48 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.2945666 | 8.01556 | 64649.889 | 98.78 |
| ^3B3g | 2 | 0.8200043 | 22.31345 | 179970.130 | 97.69 |
| ^3B3g | 3 | 0.8619086 | 23.45373 | 189167.081 | 27.05 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.3719910 | 10.12239 | 81642.577 | 97.95 |
| ^1Au | 2 | 0.3882490 | 10.56479 | 85210.795 | 96.73 |
| ^1Au | 3 | 1.0334938 | 28.12280 | 226825.679 | 0.02 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.3276165 | 8.91490 | 71903.512 | 99.47 |
| ^3Au | 2 | 0.3617389 | 9.84342 | 79392.519 | 99.09 |
| ^3Au | 3 | 0.8532485 | 23.21807 | 187266.397 | 1.45 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -108.5490236089
2 ^1Ag -108.4628584891
3 ^1Ag -108.3703312156
1 ^3Ag -108.5481085845
2 ^3Ag -108.3988366695
3 ^3Ag -108.3577678761
1 ^1B3u -108.7643694754
2 ^1B3u -108.4681564111
3 ^1B3u -108.4060276659
1 ^3B3u -108.8538240513
2 ^3B3u -108.5510176911
3 ^3B3u -108.4798027044
1 ^1B2u -108.7643694754
2 ^1B2u -108.4681564111
3 ^1B2u -108.4060276659
1 ^3B2u -108.8538240513
2 ^3B2u -108.5510176911
3 ^3B2u -108.4798027044
1 ^1B1g -108.4825791154
2 ^1B1g -108.4776374124
3 ^1B1g -108.3951396640
1 ^3B1g -108.5481090172
2 ^3B1g -108.5114820760
3 ^3B1g -108.4896960151
1 ^1B1u -108.8862887139
2 ^1B1u -108.6611333774
3 ^1B1u -108.4600911333
1 ^3B1u -108.9982228393
2 ^3B1u -108.9469214638
3 ^3B1u -108.5209403926
1 ^1B2g -108.9275908586
2 ^1B2g -108.4193165890
3 ^1B2g -108.3641168472
1 ^3B2g -108.9799711959
2 ^3B2g -108.4545335097
3 ^3B2g -108.4126291194
1 ^1B3g -108.9275908586
2 ^1B3g -108.4193165890
3 ^1B3g -108.3641168472
1 ^3B3g -108.9799711959
2 ^3B3g -108.4545335097
3 ^3B3g -108.4126291194
1 ^1Au -108.9025468111
2 ^1Au -108.8862888124
3 ^1Au -108.2410439190
1 ^3Au -108.9469212550
2 ^3Au -108.9127988296
3 ^3Au -108.4212892738
Total SCF energy: -108.9523427046
Total RSTAR energy: -109.2745377659
Total CC3 energy: -109.2878941130
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.6563901 | 17.86128 | 144060.976 | 0.67 |
| ^1Ag | 2 | 0.7011142 | 19.07829 | 153876.778 | 0.36 |
| ^1Ag | 3 | 0.7280967 | 19.81252 | 159798.755 | 1.36 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.6602570 | 17.96651 | 144909.666 | 0.27 |
| ^3Ag | 2 | 0.8339571 | 22.69313 | 183032.435 | 13.19 |
| ^3Ag | 3 | 0.8413715 | 22.89488 | 184659.690 | 12.23 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.5007261 | 13.62545 | 109896.668 | 75.49 |
| ^1B3u | 2 | 0.7181863 | 19.54284 | 157623.681 | 15.26 |
| ^1B3u | 3 | 0.7802559 | 21.23184 | 171246.380 | 1.53 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.4193959 | 11.41234 | 92046.763 | 97.11 |
| ^3B3u | 2 | 0.6384335 | 17.37266 | 140119.954 | 1.74 |
| ^3B3u | 3 | 0.6955764 | 18.92760 | 152661.370 | 6.52 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.5007261 | 13.62545 | 109896.668 | 75.49 |
| ^1B2u | 2 | 0.7181863 | 19.54284 | 157623.681 | 15.26 |
| ^1B2u | 3 | 0.7802559 | 21.23184 | 171246.380 | 1.53 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.4193959 | 11.41234 | 92046.763 | 97.11 |
| ^3B2u | 2 | 0.6384335 | 17.37266 | 140119.954 | 1.74 |
| ^3B2u | 3 | 0.6955764 | 18.92760 | 152661.370 | 6.52 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.7011142 | 19.07829 | 153876.770 | 0.19 |
| ^1B1g | 2 | 0.7335784 | 19.96168 | 161001.840 | 0.00 |
| ^1B1g | 3 | 0.8027002 | 21.84258 | 176172.331 | 0.01 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.6602576 | 17.96652 | 144909.791 | 0.27 |
| ^3B1g | 2 | 0.6698394 | 18.22726 | 147012.745 | 0.01 |
| ^3B1g | 3 | 0.7141224 | 19.43226 | 156731.755 | 0.83 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.3817955 | 10.38918 | 83794.432 | 96.43 |
| ^1B1u | 2 | 0.5819885 | 15.83671 | 127731.721 | 96.83 |
| ^1B1u | 3 | 0.8095833 | 22.02988 | 177682.996 | 91.59 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.2761144 | 7.51346 | 60600.113 | 99.48 |
| ^3B1u | 2 | 0.3251094 | 8.84668 | 71353.258 | 99.45 |
| ^3B1u | 3 | 0.7422082 | 20.19651 | 162895.866 | 91.71 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.3449823 | 9.38745 | 75714.872 | 93.00 |
| ^1B2g | 2 | 0.8267300 | 22.49647 | 181446.256 | 48.50 |
| ^1B2g | 3 | 0.8585571 | 23.36253 | 188431.497 | 67.51 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.2929846 | 7.97252 | 64302.683 | 98.58 |
| ^3B2g | 2 | 0.7783732 | 21.18061 | 170833.164 | 18.43 |
| ^3B2g | 3 | 0.8082783 | 21.99437 | 177396.591 | 94.64 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.3449823 | 9.38745 | 75714.872 | 93.00 |
| ^1B3g | 2 | 0.8267300 | 22.49647 | 181446.256 | 48.50 |
| ^1B3g | 3 | 0.8585571 | 23.36253 | 188431.497 | 67.51 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.2929846 | 7.97252 | 64302.683 | 98.58 |
| ^3B3g | 2 | 0.7783732 | 21.18061 | 170833.164 | 18.43 |
| ^3B3g | 3 | 0.8082783 | 21.99437 | 177396.591 | 94.64 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.3671164 | 9.98975 | 80572.737 | 97.96 |
| ^1Au | 2 | 0.3817954 | 10.38918 | 83794.412 | 96.43 |
| ^1Au | 3 | 0.9290779 | 25.28149 | 203909.017 | 0.04 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.3251025 | 8.84649 | 71351.758 | 99.45 |
| ^3Au | 2 | 0.3556395 | 9.67744 | 78053.848 | 98.97 |
| ^3Au | 3 | 0.7707336 | 20.97273 | 169156.466 | 1.13 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -108.6315040037
2 ^1Ag -108.5867799165
3 ^1Ag -108.5597974051
1 ^3Ag -108.6276370852
2 ^3Ag -108.4539369682
3 ^3Ag -108.4465226486
1 ^1B3u -108.7871680455
2 ^1B3u -108.5697077702
3 ^1B3u -108.5076381886
1 ^3B3u -108.8684981970
2 ^3B3u -108.6494606222
3 ^3B3u -108.5923177265
1 ^1B2u -108.7871680455
2 ^1B2u -108.5697077702
3 ^1B2u -108.5076381886
1 ^3B2u -108.8684981970
2 ^3B2u -108.6494606222
3 ^3B2u -108.5923177265
1 ^1B1g -108.5867799527
2 ^1B1g -108.5543157458
3 ^1B1g -108.4851939041
1 ^3B1g -108.6276365157
2 ^3B1g -108.6180547523
3 ^3B1g -108.5737716874
1 ^1B1u -108.9060985832
2 ^1B1u -108.7059055665
3 ^1B1u -108.4783108064
1 ^3B1u -109.0117796799
2 ^3B1u -108.9627847469
3 ^3B1u -108.5456859300
1 ^1B2g -108.9429117701
2 ^1B2g -108.4611641307
3 ^1B2g -108.4293370343
1 ^3B2g -108.9949095267
2 ^3B2g -108.5095209362
3 ^3B2g -108.4796157642
1 ^1B3g -108.9429117701
2 ^1B3g -108.4611641307
3 ^1B3g -108.4293370343
1 ^3B3g -108.9949095267
2 ^3B3g -108.5095209362
3 ^3B3g -108.4796157642
1 ^1Au -108.9207777077
2 ^1Au -108.9060986745
3 ^1Au -108.3588162606
1 ^3Au -108.9627915811
2 ^3Au -108.9322546093
3 ^3Au -108.5171605387
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 1867.708 406.653
Date and time (Linux) : Wed Oct 9 08:32:45 2019
Host name : nazare090.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 31 minutes 8 seconds
Total wall time used in DALTON: 6 minutes 47 seconds
Date and time (Linux) : Wed Oct 9 08:32:45 2019
Host name : nazare090.cluster
Reference in New Issue Copy Permalink