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************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Wed Oct 9 09:39:53 2019
Host name : nazare014.cluster
* Work memory size : 6400000000 = 47.684 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/F2/DZ
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
*CCEXCI
.NCCEXCI
3 3 3 3 3 3 3 3
3 3 3 3 3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVDZ
N2/Scan
Dalton Run w/o symmetry
AtomTypes=1 Charge=0 Cartesian
Charge=9.0 Atoms=2
F 0.0000000 0.0000000000 0.000
F 0.00000000 0.0000000000 1.400
*******************************************************************
*********** Output from DALTON general input processing ***********
*******************************************************************
--------------------------------------------------------------------------------
Overall default print level: 0
Print level for DALTON.STAT: 1
HERMIT 1- and 2-electron integral sections will be executed
"Old" integral transformation used (limited to max 255 basis functions)
Wave function sections will be executed (SIRIUS module)
--------------------------------------------------------------------------------
****************************************************************************
*************** Output of molecule and basis set information ***************
****************************************************************************
The two title cards from your ".mol" input:
------------------------------------------------------------------------
1: N2/Scan
2: Dalton Run w/o symmetry
------------------------------------------------------------------------
Atomic type no. 1
--------------------
Nuclear charge: 9.00000
Number of symmetry independent centers: 2
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 9 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVDZ"
SYMADD: Requested addition of symmetry
--------------------------------------
Symmetry test threshold: 5.00E-06
@ The molecule is centered at center of mass and rotated
@ so principal axes of inertia are along coordinate axes.
Symmetry class found: D(oo,h)
Symmetry Independent Centres
----------------------------
9 : 0.00000000 0.00000000 0.70000000 Isotope 1
The following elements were found: X Y Z
SYMGRP: Point group information
-------------------------------
@ Full point group is: D(oo,h)
@ Represented as: D2h
@ * The irrep name for each symmetry: 1: Ag 2: B3u 3: B2u 4: B1g 5: B1u 6: B2g 7: B3g 8: Au
* The point group was generated by:
Reflection in the yz-plane
Reflection in the xz-plane
Reflection in the xy-plane
* Group multiplication table
| E C2z C2y C2x i Oxy Oxz Oyz
-----+----------------------------------------
E | E C2z C2y C2x i Oxy Oxz Oyz
C2z | C2z E C2x C2y Oxy i Oyz Oxz
C2y | C2y C2x E C2z Oxz Oyz i Oxy
C2x | C2x C2y C2z E Oyz Oxz Oxy i
i | i Oxy Oxz Oyz E C2z C2y C2x
Oxy | Oxy i Oyz Oxz C2z E C2x C2y
Oxz | Oxz Oyz i Oxy C2y C2x E C2z
Oyz | Oyz Oxz Oxy i C2x C2y C2z E
* Character table
| E C2z C2y C2x i Oxy Oxz Oyz
-----+----------------------------------------
Ag | 1 1 1 1 1 1 1 1
B3u | 1 -1 -1 1 -1 1 1 -1
B2u | 1 -1 1 -1 -1 1 -1 1
B1g | 1 1 -1 -1 1 1 -1 -1
B1u | 1 1 -1 -1 -1 -1 1 1
B2g | 1 -1 1 -1 1 -1 1 -1
B3g | 1 -1 -1 1 1 -1 -1 1
Au | 1 1 1 1 -1 -1 -1 -1
* Direct product table
| Ag B3u B2u B1g B1u B2g B3g Au
-----+----------------------------------------
Ag | Ag B3u B2u B1g B1u B2g B3g Au
B3u | B3u Ag B1g B2u B2g B1u Au B3g
B2u | B2u B1g Ag B3u B3g Au B1u B2g
B1g | B1g B2u B3u Ag Au B3g B2g B1u
B1u | B1u B2g B3g Au Ag B3u B2u B1g
B2g | B2g B1u Au B3g B3u Ag B1g B2u
B3g | B3g Au B1u B2g B2u B1g Ag B3u
Au | Au B3g B2g B1u B1g B2u B3u Ag
Isotopic Masses
---------------
F _1 18.998403
F _2 18.998403
Total mass: 37.996806 amu
Natural abundance: 100.000 %
Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
Atoms and basis sets
--------------------
Number of atom types : 1
Total number of atoms: 2
Basis set used is "cc-pVDZ" from the basis set library.
label atoms charge prim cont basis
----------------------------------------------------------------------
F 2 9.0000 27 15 [9s4p1d|3s2p1d]
----------------------------------------------------------------------
total: 2 18.0000 54 30
----------------------------------------------------------------------
Cartesian basis used.
(Note that d, f, ... atomic GTOs are not all normalized.)
Threshold for neglecting AO integrals: 1.00D-12
Cartesian Coordinates (a.u.)
----------------------------
Total number of coordinates: 6
F / 1 : 1 x 0.0000000000 2 y 0.0000000000 3 z 0.7000000000
F / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -0.7000000000
Symmetry Coordinates
--------------------
Number of coordinates in each symmetry: 1 1 1 0 1 1 1 0
Symmetry Ag ( 1)
1 F z [ 3 - 6 ]/2
Symmetry B3u ( 2)
2 F x [ 1 + 4 ]/2
Symmetry B2u ( 3)
3 F y [ 2 + 5 ]/2
Symmetry B1u ( 5)
4 F z [ 3 + 6 ]/2
Symmetry B2g ( 6)
5 F x [ 1 - 4 ]/2
Symmetry B3g ( 7)
6 F y [ 2 - 5 ]/2
Interatomic separations (in Angstrom):
--------------------------------------
F _1 F _2
------ ------
F _1: 0.000000
F _2: 0.740848 0.000000
Max interatomic separation is 0.7408 Angstrom ( 1.4000 Bohr)
between atoms 2 and 1, "F _2" and "F _1".
Min YX interatomic separation is 0.7408 Angstrom ( 1.4000 Bohr)
@ WARNING: Number of short HX and YX bond lengths: 0 1
@ WARNING: If not intentional, maybe your coordinates were in Angstrom,
@ WARNING: but "Angstrom" was not specified in .mol file
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: F _2 F _1 0.740848
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 5.213693 0.000000 1.000000 0.000000
IC 5.213693 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 96933.02 MHz ( 3.233338 cm-1)
@ Nuclear repulsion energy : 57.857142857143 Hartree
Symmetry Orbitals
-----------------
Number of orbitals in each symmetry: 8 3 3 1 8 3 3 1
Symmetry Ag ( 1)
1 F s 1 + 2
2 F s 3 + 4
3 F s 5 + 6
4 F pz 11 - 12
5 F pz 17 - 18
6 F dxx 19 + 20
7 F dyy 25 + 26
8 F dzz 29 + 30
Symmetry B3u( 2)
9 F px 7 + 8
10 F px 13 + 14
11 F dxz 23 - 24
Symmetry B2u( 3)
12 F py 9 + 10
13 F py 15 + 16
14 F dyz 27 - 28
Symmetry B1g( 4)
15 F dxy 21 + 22
Symmetry B1u( 5)
16 F s 1 - 2
17 F s 3 - 4
18 F s 5 - 6
19 F pz 11 + 12
20 F pz 17 + 18
21 F dxx 19 - 20
22 F dyy 25 - 26
23 F dzz 29 - 30
Symmetry B2g( 6)
24 F px 7 - 8
25 F px 13 - 14
26 F dxz 23 + 24
Symmetry B3g( 7)
27 F py 9 - 10
28 F py 15 - 16
29 F dyz 27 + 28
Symmetry Au ( 8)
30 F dxy 21 - 22
Symmetries of electric field: B3u(2) B2u(3) B1u(5)
Symmetries of magnetic field: B3g(7) B2g(6) B1g(4)
.---------------------------------------.
| Starting in Integral Section (HERMIT) |
`---------------------------------------'
***************************************************************************************
****************** Output from **INTEGRALS input processing (HERMIT) ******************
***************************************************************************************
*************************************************************************
****************** Output from HERMIT input processing ******************
*************************************************************************
Default print level: 1
* Nuclear model: Point charge
Calculation of one- and two-electron Hamiltonian integrals.
The following one-electron property integrals are calculated as requested:
- overlap integrals
- dipole length integrals
- Geometrical derivatives of overlap integrals
- Geometrical derivatives of one-electron Hamiltonian integrals
Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000
Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000
Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000
Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000
************************************************************************
************************** Output from HERINT **************************
************************************************************************
Nuclear contribution to dipole moments
--------------------------------------
All dipole components are zero by symmetry
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 15467 ( 14.3% )
HERMIT - Megabytes written: 0.179
Total CPU time used in HERMIT: 0.05 seconds
Total wall time used in HERMIT: 0.02 seconds
.----------------------------------.
| End of Integral Section (HERMIT) |
`----------------------------------'
.--------------------------------------------.
| Starting in Wave Function Section (SIRIUS) |
`--------------------------------------------'
NCCEXCI for singlet: 3 3 3 3 3 3 3 3
NCCEXCI for triplet: 3 3 3 3 3 3 3 3
*** Output from Huckel module :
Using EWMO model: F
Using EHT model: T
Number of Huckel orbitals each symmetry: 3 1 1 0 3 1 1 0
Huckel EHT eigenvalues for symmetry : 1
-26.496021 -2.263869 -0.629950
Huckel EHT eigenvalues for symmetry : 2
-0.964625
Huckel EHT eigenvalues for symmetry : 3
-0.964625
Huckel EHT eigenvalues for symmetry : 5
-26.453360 -1.260442 -0.266759
Huckel EHT eigenvalues for symmetry : 6
-0.495375
Huckel EHT eigenvalues for symmetry : 7
-0.495375
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 09:39:53 2019
Host name : nazare014.cluster
Title lines from ".mol" input file:
N2/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EHT " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 18
@ Number of electrons in active shells 0
@ Total charge of the molecule 0
@ Spin multiplicity and 2 M_S 1 0
@ Total number of symmetries 8 (point group: D2h)
@ Reference state symmetry 1 (irrep name : Ag )
Orbital specifications
======================
@ Abelian symmetry species All | 1 2 3 4 5 6 7 8
@ | Ag B3u B2u B1g B1u B2g B3g Au
--- | --- --- --- --- --- --- --- ---
@ Total number of orbitals 30 | 8 3 3 1 8 3 3 1
@ Number of basis functions 30 | 8 3 3 1 8 3 3 1
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 9 | 3 1 1 0 2 1 1 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 18 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
@ 1 -195.970064016 5.84D+00 -1.96D+02 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.959548
@ MULPOP F _1 -0.00; F _2 -0.00;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -196.944715307 1.34D+00 -9.75D-01 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.948722
@ MULPOP F _1 -0.00; F _2 -0.00;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -197.016672794 4.64D-01 -7.20D-02 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.963609
@ MULPOP F _1 0.00; F _2 0.00;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -197.024019832 5.38D-02 -7.35D-03 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.959298
@ MULPOP F _1 0.00; F _2 0.00;
-----------------------------------------------------------------------------
@ 5 -197.024211202 6.34D-03 -1.91D-04 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.959663
@ MULPOP F _1 -0.00; F _2 -0.00;
-----------------------------------------------------------------------------
@ 6 -197.024213310 7.07D-04 -2.11D-06 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.959619
@ MULPOP F _1 -0.00; F _2 -0.00;
-----------------------------------------------------------------------------
@ 7 -197.024213340 8.22D-05 -3.07D-08 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.959622
@ MULPOP F _1 -0.00; F _2 -0.00;
-----------------------------------------------------------------------------
@ 8 -197.024213341 2.26D-06 -2.18D-10 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.959621
@ MULPOP F _1 -0.00; F _2 -0.00;
-----------------------------------------------------------------------------
@ 9 -197.024213341 2.95D-07 -2.84D-13 3 1 1 0 2 1 1 0
@ *** DIIS converged in 9 iterations !
@ Converged SCF energy, gradient: -197.024213340595 2.95D-07
- total time used in SIRFCK : 0.00 seconds
*** SCF orbital energy analysis ***
Only the 20 lowest virtual orbital energies printed in each symmetry.
Number of electrons : 18
Orbital occupations : 3 1 1 0 2 1 1 0
Sym Hartree-Fock orbital energies
1 Ag -26.40895921 -2.74543879 -1.05959339 1.14832378 1.52585731
3.28000880 5.07875715 7.77039962
2 B3u -1.28789061 1.17930448 3.58799581
3 B2u -1.28789061 1.17930448 3.58799581
4 B1g 3.28000880
5 B1u -26.39719132 -1.22517159 0.88302364 2.14291870 2.97712446
4.43558246 6.53904806 8.77983206
6 B2g -0.30645087 1.52983649 5.82423043
7 B3g -0.30645087 1.52983649 5.82423043
8 Au 4.43558246
E(LUMO) : 0.88302364 au (symmetry 5)
- E(HOMO) : -0.30645087 au (symmetry 6)
------------------------------------------
gap : 1.18947452 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.023 0.006
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep Ag in D2h )
@ Total charge of molecule: 0
@ Final HF energy: -197.024213340595
@ Nuclear repulsion: 57.857142857143
@ Electronic energy: -254.881356197738
@ Final gradient norm: 0.000000295121
Date and time (Linux) : Wed Oct 9 09:39:53 2019
Host name : nazare014.cluster
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 9Oct19 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (Ag )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :s 0.7073 -0.0230 -0.0100 0.1453 0.3674 -0.0000 0.2695
2 F :s 0.0068 0.6473 0.2274 0.5093 1.5680 -0.0000 0.5634
3 F :s -0.0023 -0.2288 0.2327 -0.2715 -1.9335 0.0000 -0.7212
4 F :pz -0.0042 -0.4032 0.6607 -0.4900 0.4391 0.0000 -0.3593
5 F :pz 0.0030 0.1671 -0.1419 1.2966 -0.3569 -0.0000 0.7139
6 F :dxx -0.0011 -0.0102 0.0080 0.0066 0.0843 0.3227 0.3547
7 F :dyy -0.0011 -0.0102 0.0080 0.0066 0.0843 -0.3227 0.3547
8 F :dzz -0.0005 0.0244 -0.0239 0.0398 0.1057 0.0000 -0.3528
Orbital 8
1 F :s 0.5511
2 F :s 3.3391
3 F :s -1.2925
4 F :pz -0.1480
5 F :pz 0.1142
6 F :dxx -0.5062
7 F :dyy -0.5062
8 F :dzz -0.7074
Molecular orbitals for symmetry species 2 (B3u)
------------------------------------------------
Orbital 1 2 3
1 F :px 0.7108 -0.7956 0.4265
2 F :px -0.1466 0.9773 -0.2777
3 F :dxz -0.0483 0.0758 0.6023
Molecular orbitals for symmetry species 3 (B2u)
------------------------------------------------
Orbital 1 2 3
1 F :py 0.7108 -0.7956 0.4265
2 F :py -0.1466 0.9773 -0.2777
3 F :dyz -0.0483 0.0758 0.6023
Molecular orbitals for symmetry species 4 (B1g)
------------------------------------------------
Orbital 1
1 F :dxy 0.6454
Molecular orbitals for symmetry species 5 (B1u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :s 0.7097 -0.0038 -0.0598 0.2012 0.6754 -0.0000 -0.5232
2 F :s 0.0106 0.6258 0.1904 0.4668 2.7314 -0.0000 -2.0948
3 F :s -0.0061 0.1993 4.6469 -3.0229 -9.0297 0.0000 -0.6645
4 F :pz -0.0083 0.3321 0.0357 1.0697 -0.2277 -0.0000 2.0089
5 F :pz 0.0043 -0.0980 -2.6661 0.2609 2.9295 -0.0000 -0.1142
6 F :dxx -0.0009 0.0056 -0.0151 -0.0188 0.1407 -0.3954 0.3251
7 F :dyy -0.0009 0.0056 -0.0151 -0.0188 0.1407 0.3954 0.3251
8 F :dzz 0.0009 -0.0149 -0.0010 0.2051 -0.0309 0.0000 -0.6663
Orbital 8
1 F :s -0.1125
2 F :s 1.2652
3 F :s 3.8168
4 F :pz 0.8916
5 F :pz -1.8040
6 F :dxx -0.6393
7 F :dyy -0.6393
8 F :dzz -0.8351
Molecular orbitals for symmetry species 6 (B2g)
------------------------------------------------
Orbital 1 2 3
1 F :px 0.7943 0.9403 -0.5575
2 F :px 0.2461 -1.7718 -0.1510
3 F :dxz 0.0110 0.0501 1.1437
Molecular orbitals for symmetry species 7 (B3g)
------------------------------------------------
Orbital 1 2 3
1 F :py 0.7943 0.9403 -0.5575
2 F :py 0.2461 -1.7718 -0.1510
3 F :dyz 0.0110 0.0501 1.1437
Molecular orbitals for symmetry species 8 (Au )
------------------------------------------------
Orbital 1
1 F :dxy 0.7908
Total CPU time used in SIRIUS : 0.05 seconds
Total wall time used in SIRIUS : 0.01 seconds
Date and time (Linux) : Wed Oct 9 09:39:53 2019
Host name : nazare014.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
NOTE: 1 warnings have been issued.
Check output, result, and error files for "WARNING".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 35
Number of t2 amplitudes : 2582
Total number of amplitudes in ccsd : 2617
Iter. 1: Coupled cluster MP2 energy : -197.3637810711250040
Iter. 1: Coupled cluster CC2 energy : -197.3636747700892613
Iter. 2: Coupled cluster CC2 energy : -197.3646782565007243
Iter. 3: Coupled cluster CC2 energy : -197.3647491857259695
Iter. 4: Coupled cluster CC2 energy : -197.3647470663413515
Iter. 5: Coupled cluster CC2 energy : -197.3647471700485596
Iter. 6: Coupled cluster CC2 energy : -197.3647471751460500
CC2 energy converged to within 0.10D-07 is -197.364747175146
Final 2-norm of the CC vector function: 4.95083688D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -197.0242133406
Total MP2 energy: -197.3637810711
Total CC2 energy: -197.3647471751
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC2 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2617
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 34
Start vector guessed from diagonal
... selected element no. 32
Start vector guessed from diagonal
... selected element no. 26
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.3248927805 36.0521664880
2 1.4702999388 40.0088965379
3 1.6361239957 44.5211986617
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -196.039854394615730
@@ 1 2 -195.894447236370155
@@ 1 3 -195.728623179462488
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 36.0522 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9742 %
Double Excitation Contribution : 1.0258 %
||T1||/||T2|| : 9.8225
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 32 | | 0.701131 |
| 7 7 | 1 1 | 34 | | -0.701131 |
+-----------------------------------------------------------------------------+
| 6 1 6 1 | 1 1 1 3 | 32 11 | 507 | -0.006958 |
| 6 1 6 1 | 1 2 1 3 | 32 12 | 508 | 0.009431 |
| 7 1 7 1 | 1 1 1 3 | 34 11 | 572 | 0.006958 |
| 7 1 7 1 | 1 2 1 3 | 34 12 | 573 | -0.009431 |
| 6 2 6 2 | 1 1 1 1 | 32 16 | 512 | -0.013266 |
| 7 2 7 2 | 1 1 1 1 | 34 16 | 577 | 0.007828 |
| 6 3 6 3 | 1 1 1 1 | 32 18 | 514 | -0.007828 |
| 7 3 7 3 | 1 1 1 1 | 34 18 | 579 | 0.013266 |
| 6 5 6 5 | 1 1 1 2 | 32 26 | 522 | 0.010457 |
| 6 5 6 5 | 1 3 1 2 | 32 28 | 524 | 0.004247 |
| 7 5 7 5 | 1 1 1 2 | 34 26 | 587 | -0.010457 |
| 7 5 7 5 | 1 3 1 2 | 34 28 | 589 | -0.004247 |
| 6 6 6 6 | 1 1 1 1 | 32 32 | 528 | 0.019828 |
| 6 6 6 6 | 2 1 1 1 | 33 32 | 560 | 0.004743 |
| 7 7 7 7 | 1 1 1 1 | 34 34 | 595 | -0.019828 |
| 7 7 7 7 | 2 1 1 1 | 35 34 | 629 | -0.004743 |
| 6 2 5 1 | 1 2 2 3 | 15 6 | 741 | 0.009365 |
| 5 2 6 1 | 1 2 1 3 | 17 6 | 772 | -0.004637 |
| 5 2 6 1 | 3 2 1 3 | 19 6 | 807 | -0.004755 |
| 6 1 5 2 | 1 1 2 1 | 15 7 | 742 | -0.004522 |
| 6 1 5 2 | 1 3 2 1 | 15 9 | 744 | 0.008792 |
| 5 1 6 2 | 1 3 1 1 | 17 9 | 775 | -0.004630 |
| 5 1 6 2 | 3 3 1 1 | 19 9 | 810 | -0.006154 |
| 6 4 5 3 | 1 1 2 1 | 15 12 | 747 | 0.008991 |
| 5 4 6 3 | 1 1 1 1 | 17 12 | 778 | -0.004450 |
| 5 4 6 3 | 3 1 1 1 | 19 12 | 813 | -0.005901 |
| 5 6 6 5 | 1 1 1 2 | 17 15 | 781 | 0.007178 |
| 5 6 6 5 | 2 1 1 2 | 18 15 | 798 | -0.004504 |
| 5 6 6 5 | 4 1 1 2 | 20 15 | 835 | -0.007138 |
| 8 6 7 5 | 1 1 1 2 | 23 15 | 898 | 0.010258 |
| 5 5 6 6 | 2 1 1 1 | 18 17 | 800 | 0.006713 |
| 5 5 6 6 | 3 1 1 1 | 19 17 | 818 | -0.005410 |
| 5 5 6 6 | 4 1 1 1 | 20 17 | 837 | 0.006137 |
| 5 5 6 6 | 3 2 1 1 | 19 18 | 819 | 0.008509 |
| 5 5 6 6 | 4 3 1 1 | 20 19 | 839 | 0.007208 |
| 7 3 5 1 | 1 2 2 3 | 15 6 | 1017 | -0.009365 |
| 5 3 7 1 | 1 2 1 3 | 18 6 | 1065 | 0.004637 |
| 5 3 7 1 | 3 2 1 3 | 20 6 | 1102 | 0.004755 |
| 7 4 5 2 | 1 1 2 1 | 15 7 | 1018 | -0.008991 |
| 5 4 7 2 | 1 1 1 1 | 18 7 | 1066 | 0.004450 |
| 5 4 7 2 | 3 1 1 1 | 20 7 | 1103 | 0.005901 |
| 7 1 5 3 | 1 1 2 1 | 15 8 | 1019 | 0.004522 |
| 7 1 5 3 | 1 3 2 1 | 15 10 | 1021 | 0.008792 |
| 5 1 7 3 | 1 3 1 1 | 18 10 | 1069 | -0.004630 |
| 5 1 7 3 | 3 3 1 1 | 20 10 | 1106 | -0.006154 |
| 8 7 6 5 | 1 1 1 2 | 17 15 | 1057 | -0.010258 |
| 5 7 7 5 | 1 1 1 2 | 18 15 | 1074 | -0.007178 |
| 5 7 7 5 | 2 1 1 2 | 19 15 | 1092 | 0.004504 |
| 5 7 7 5 | 4 1 1 2 | 21 15 | 1131 | -0.007138 |
| 5 5 7 7 | 2 1 1 1 | 19 18 | 1095 | -0.006713 |
| 5 5 7 7 | 3 1 1 1 | 20 18 | 1114 | 0.005410 |
| 5 5 7 7 | 4 1 1 1 | 21 18 | 1134 | 0.006137 |
| 5 5 7 7 | 3 2 1 1 | 20 19 | 1115 | -0.008509 |
| 5 5 7 7 | 4 3 1 1 | 21 20 | 1136 | 0.007208 |
| 7 4 6 1 | 1 1 1 2 | 10 2 | 1229 | -0.004728 |
| 7 4 6 1 | 1 1 1 3 | 10 3 | 1230 | -0.004276 |
| 6 4 7 1 | 1 1 1 2 | 12 2 | 1250 | 0.004728 |
| 6 4 7 1 | 1 1 1 3 | 12 3 | 1251 | 0.004276 |
| 7 8 6 5 | 1 1 1 2 | 10 9 | 1236 | -0.005831 |
| 6 8 7 5 | 1 1 1 2 | 12 9 | 1257 | 0.005831 |
| 6 5 2 1 | 1 1 1 2 | 19 7 | 1451 | 0.006346 |
| 6 5 2 1 | 1 2 1 2 | 19 8 | 1452 | -0.009534 |
| 6 5 2 1 | 1 3 1 2 | 19 9 | 1453 | 0.008366 |
| 6 5 2 1 | 1 2 1 3 | 19 14 | 1458 | 0.014336 |
| 7 5 3 1 | 1 1 1 2 | 21 7 | 1490 | -0.006346 |
| 7 5 3 1 | 1 2 1 2 | 21 8 | 1491 | 0.009534 |
| 7 5 3 1 | 1 3 1 2 | 21 9 | 1492 | -0.008366 |
| 7 5 3 1 | 1 2 1 3 | 21 14 | 1497 | -0.014336 |
| 2 5 6 1 | 1 1 1 2 | 33 7 | 1808 | 0.004577 |
| 2 5 6 1 | 1 2 1 2 | 33 8 | 1809 | -0.007339 |
| 2 5 6 1 | 1 3 1 2 | 33 9 | 1810 | 0.005571 |
| 2 5 6 1 | 1 2 1 3 | 33 14 | 1815 | 0.011523 |
| 2 5 6 1 | 2 2 1 3 | 34 14 | 1848 | -0.004352 |
| 3 5 7 1 | 1 1 1 2 | 35 7 | 1875 | -0.004577 |
| 3 5 7 1 | 1 2 1 2 | 35 8 | 1876 | 0.007339 |
| 3 5 7 1 | 1 3 1 2 | 35 9 | 1877 | -0.005571 |
| 3 5 7 1 | 1 2 1 3 | 35 14 | 1882 | -0.011523 |
| 3 5 7 1 | 2 2 1 3 | 36 14 | 1917 | 0.004352 |
| 6 6 2 2 | 1 1 1 1 | 19 19 | 1463 | 0.015848 |
| 1 6 5 2 | 2 1 2 1 | 29 19 | 1698 | 0.012852 |
| 2 6 6 2 | 2 1 1 1 | 34 19 | 1853 | 0.010914 |
| 3 6 7 2 | 1 1 1 1 | 35 19 | 1887 | -0.020018 |
| 3 6 7 2 | 2 1 1 1 | 36 19 | 1922 | 0.015226 |
| 7 7 3 3 | 1 1 1 1 | 21 21 | 1504 | -0.015848 |
| 1 7 5 3 | 2 1 2 1 | 29 21 | 1700 | -0.012852 |
| 2 7 6 3 | 1 1 1 1 | 33 21 | 1822 | 0.020018 |
| 2 7 6 3 | 2 1 1 1 | 34 21 | 1855 | -0.015226 |
| 3 7 7 3 | 2 1 1 1 | 36 21 | 1924 | -0.010914 |
| 2 1 6 5 | 1 2 1 2 | 33 29 | 1830 | 0.008507 |
| 2 1 6 5 | 2 2 1 2 | 34 29 | 1863 | -0.004276 |
| 3 1 7 5 | 1 2 1 2 | 35 29 | 1897 | -0.008507 |
| 3 1 7 5 | 2 2 1 2 | 36 29 | 1932 | 0.004276 |
| 2 2 6 6 | 1 1 1 1 | 33 33 | 1834 | -0.006777 |
| 2 2 6 6 | 2 1 1 1 | 34 33 | 1867 | 0.014964 |
| 2 2 6 6 | 2 2 1 1 | 34 34 | 1868 | -0.004068 |
| 3 2 7 6 | 2 1 1 1 | 36 33 | 1936 | 0.007625 |
| 3 2 7 6 | 1 2 1 1 | 35 34 | 1902 | -0.007625 |
| 3 3 7 7 | 1 1 1 1 | 35 35 | 1903 | 0.006777 |
| 3 3 7 7 | 2 1 1 1 | 36 35 | 1938 | -0.014964 |
| 3 3 7 7 | 2 2 1 1 | 36 36 | 1939 | 0.004068 |
| 2 6 5 1 | 2 1 2 3 | 17 5 | 2080 | 0.006593 |
| 1 6 6 1 | 3 1 1 3 | 20 5 | 2134 | 0.004550 |
| 4 6 7 1 | 1 1 1 2 | 23 3 | 2195 | 0.004916 |
| 4 6 7 1 | 1 1 1 3 | 23 5 | 2197 | 0.006352 |
| 1 2 6 5 | 2 2 1 2 | 19 17 | 2127 | -0.004349 |
| 1 1 6 6 | 3 2 1 1 | 20 19 | 2148 | -0.006147 |
| 3 7 5 1 | 2 1 2 3 | 17 5 | 2356 | -0.006593 |
| 4 7 6 1 | 1 1 1 2 | 18 3 | 2371 | -0.004916 |
| 4 7 6 1 | 1 1 1 3 | 18 5 | 2373 | -0.006352 |
| 1 7 7 1 | 3 1 1 3 | 21 5 | 2430 | 0.004550 |
| 1 3 7 5 | 2 2 1 2 | 20 17 | 2422 | 0.004349 |
| 1 1 7 7 | 3 2 1 1 | 21 20 | 2445 | -0.006147 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9959
Printed all single excitations greater than 0.198972
Printed all double excitations greater than 0.004051
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 40.0089 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2748 %
Double Excitation Contribution : 1.7252 %
||T1||/||T2|| : 7.5474
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 | | 0.275732 |
| 5 5 | 1 2 | 26 | | -0.412151 |
| 6 6 | 1 1 | 32 | | 0.590795 |
| 7 7 | 1 1 | 34 | | 0.590795 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 34 32 | 593 | 0.028722 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9720
Printed all single excitations greater than 0.198267
Printed all double excitations greater than 0.026270
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 44.5212 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3433 %
Double Excitation Contribution : 2.6567 %
||T1||/||T2|| : 6.0532
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 | | -0.227476 |
| 2 2 | 1 1 | 16 | | 0.240758 |
| 3 3 | 1 1 | 18 | | 0.240758 |
| 5 5 | 1 2 | 26 | | 0.805257 |
| 6 6 | 1 1 | 32 | | 0.277890 |
| 7 7 | 1 1 | 34 | | 0.277890 |
+-----------------------------------------------------------------------------+
| 6 5 6 5 | 1 1 1 2 | 32 26 | 522 | 0.044584 |
| 7 5 7 5 | 1 1 1 2 | 34 26 | 587 | 0.044584 |
| 5 5 1 1 | 2 1 3 3 | 14 13 | 1377 | 0.034452 |
| 1 5 5 1 | 2 1 2 3 | 29 13 | 1692 | 0.033080 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9883
Printed all single excitations greater than 0.197325
Printed all double excitations greater than 0.032598
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 5199
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 34
Start vector guessed from diagonal
... selected element no. 32
Start vector guessed from diagonal
... selected element no. 26
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.2083040725 32.8796263603
2 1.2720237607 34.6135272767
3 1.5167236208 41.2721491853
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -196.156443102606175
@@ 1 2 -196.092723414442560
@@ 1 3 -195.848023554366790
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 32.8796 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.7241 %
Double Excitation Contribution (+/-): 0.1166 % / 0.1593 %
||T1||/||T2|| : 19.0112
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 32 | | 0.675508 |
| 7 7 | 1 1 | 34 | | 0.675508 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 34 32 | (+) 593 | 0.012780 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9554
Printed all single excitations greater than 0.199724
Printed all double excitations greater than 0.010506
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 34.6135 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6424 %
Double Excitation Contribution (+/-): 0.1103 % / 0.2473 %
||T1||/||T2|| : 16.6937
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 32 | | -0.698659 |
| 7 7 | 1 1 | 34 | | 0.698659 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 34 32 | (-) 593 | -0.015481 |
| 7 6 3 2 | 1 1 1 1 | 21 19 | (-) 1502 | -0.012183 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9882
Printed all single excitations greater than 0.199642
Printed all double excitations greater than 0.011959
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 41.2721 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3299 %
Double Excitation Contribution (+/-): 0.2009 % / 0.4692 %
||T1||/||T2|| : 12.1750
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 | | -0.505607 |
| 5 5 | 1 2 | 26 | | 0.822565 |
+-----------------------------------------------------------------------------+
| 6 5 6 5 | 1 1 1 2 | 32 26 | (-) 522 | 0.020325 |
| 7 5 7 5 | 1 1 1 2 | 34 26 | (-) 587 | 0.020325 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9660
Printed all single excitations greater than 0.199329
Printed all double excitations greater than 0.016372
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2254
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 17
Start vector guessed from diagonal
... selected element no. 5
Start vector guessed from diagonal
... selected element no. 7
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7486059243 20.3706034291
2 1.6911095134 46.0174307109
3 1.7772204623 48.3606288254
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -196.616141250804702
@@ 2 2 -195.673637661722722
@@ 2 3 -195.587526712847762
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.3706 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9127 %
Double Excitation Contribution : 2.0873 %
||T1||/||T2|| : 6.8491
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 17 | | 0.987912 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 1 1 1 2 | 1 26 | 576 | -0.033410 |
| 2 5 1 5 | 1 1 2 2 | 3 26 | 578 | -0.030362 |
| 1 5 2 5 | 5 1 1 2 | 11 26 | 586 | 0.048301 |
| 5 5 6 5 | 3 6 1 1 | 19 25 | 571 | -0.032298 |
| 5 5 6 5 | 1 1 1 2 | 17 26 | 592 | 0.057019 |
| 5 5 6 5 | 3 1 1 2 | 19 26 | 594 | 0.051539 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9936
Printed all single excitations greater than 0.197902
Printed all double excitations greater than 0.028895
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 46.0174 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3843 %
Double Excitation Contribution : 1.6157 %
||T1||/||T2|| : 7.8033
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 | | 0.960913 |
| 5 6 | 2 1 | 18 | | 0.212180 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 5 3 1 2 | 11 8 | 172 | 0.025546 |
| 6 1 5 1 | 2 2 1 2 | 14 7 | 152 | 0.036098 |
| 6 1 5 1 | 1 3 1 2 | 13 8 | 174 | 0.025877 |
| 6 1 1 5 | 2 3 1 1 | 2 25 | 1658 | 0.038962 |
| 6 1 1 5 | 1 4 1 1 | 1 26 | 1680 | 0.031173 |
| 2 1 5 5 | 2 3 2 1 | 17 25 | 1673 | 0.029961 |
| 1 1 6 5 | 5 3 1 1 | 22 25 | 1678 | 0.031253 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9876
Printed all single excitations greater than 0.198378
Printed all double excitations greater than 0.025422
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 48.3606 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6396 %
Double Excitation Contribution : 1.3604 %
||T1||/||T2|| : 8.5151
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 | | -0.245539 |
| 2 1 | 1 3 | 5 | | -0.199305 |
| 5 6 | 2 1 | 18 | | 0.932424 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 5 1 2 | 1 10 | 208 | -0.006237 |
| 2 1 1 1 | 2 1 3 3 | 6 11 | 236 | -0.008163 |
| 2 1 1 1 | 1 3 1 3 | 1 13 | 277 | 0.005923 |
| 1 1 2 1 | 5 3 1 2 | 11 8 | 172 | -0.006164 |
| 1 1 2 1 | 1 1 1 3 | 7 11 | 237 | -0.005619 |
| 1 1 2 1 | 2 4 1 3 | 8 14 | 307 | 0.011523 |
| 4 1 3 1 | 1 1 1 3 | 12 11 | 242 | -0.012434 |
| 6 1 5 1 | 2 2 1 2 | 14 7 | 152 | -0.007572 |
| 6 1 5 1 | 1 3 1 2 | 13 8 | 174 | -0.005275 |
| 6 1 5 1 | 2 5 1 2 | 14 10 | 221 | 0.010302 |
| 6 1 5 1 | 2 1 1 3 | 14 11 | 244 | -0.012309 |
| 6 1 5 1 | 2 4 1 3 | 14 14 | 313 | -0.005950 |
| 5 1 6 1 | 2 4 1 2 | 18 9 | 202 | 0.011648 |
| 5 1 6 1 | 3 5 1 2 | 19 10 | 226 | 0.011285 |
| 5 1 6 1 | 5 5 1 2 | 21 10 | 228 | 0.008226 |
| 2 3 1 3 | 2 2 2 1 | 4 19 | 418 | -0.005988 |
| 5 3 6 3 | 5 1 1 1 | 21 18 | 412 | 0.011523 |
| 2 5 1 5 | 1 1 1 2 | 1 26 | 576 | -0.010485 |
| 2 5 1 5 | 2 1 1 2 | 2 26 | 577 | -0.004925 |
| 2 5 1 5 | 1 1 2 2 | 3 26 | 578 | -0.008159 |
| 2 5 1 5 | 1 3 1 2 | 1 28 | 622 | -0.019476 |
| 2 5 1 5 | 1 3 2 2 | 3 28 | 624 | -0.004896 |
| 2 5 1 5 | 2 3 3 2 | 6 28 | 627 | -0.008562 |
| 2 5 1 5 | 2 4 1 2 | 2 29 | 646 | -0.014255 |
| 2 5 1 5 | 1 4 2 2 | 3 29 | 647 | -0.004679 |
| 2 5 1 5 | 2 4 2 2 | 4 29 | 648 | -0.014116 |
| 2 5 1 5 | 2 6 1 2 | 2 31 | 692 | -0.011239 |
| 1 5 2 5 | 5 4 1 1 | 11 23 | 517 | 0.005519 |
| 1 5 2 5 | 5 1 1 2 | 11 26 | 586 | 0.006725 |
| 1 5 2 5 | 2 2 1 2 | 8 27 | 606 | 0.007378 |
| 1 5 2 5 | 3 2 1 2 | 9 27 | 607 | -0.009086 |
| 1 5 2 5 | 5 2 1 2 | 11 27 | 609 | 0.004821 |
| 1 5 2 5 | 2 3 1 2 | 8 28 | 629 | -0.011118 |
| 1 5 2 5 | 2 6 1 2 | 8 31 | 698 | 0.005888 |
| 4 5 3 5 | 1 4 1 2 | 12 29 | 656 | 0.006462 |
| 6 5 5 5 | 1 2 1 2 | 13 27 | 611 | 0.007007 |
| 6 5 5 5 | 1 2 2 2 | 15 27 | 613 | 0.008160 |
| 6 5 5 5 | 1 4 1 2 | 13 29 | 657 | 0.004981 |
| 6 5 5 5 | 2 4 1 2 | 14 29 | 658 | 0.005291 |
| 6 5 5 5 | 2 6 2 2 | 16 31 | 706 | -0.006420 |
| 5 5 6 5 | 3 6 1 1 | 19 25 | 571 | -0.012076 |
| 5 5 6 5 | 1 1 1 2 | 17 26 | 592 | 0.019096 |
| 5 5 6 5 | 2 1 1 2 | 18 26 | 593 | -0.007031 |
| 5 5 6 5 | 3 1 1 2 | 19 26 | 594 | 0.013537 |
| 5 5 6 5 | 4 3 1 2 | 20 28 | 641 | -0.007902 |
| 5 5 6 5 | 5 3 1 2 | 21 28 | 642 | 0.005450 |
| 5 5 6 5 | 2 4 1 2 | 18 29 | 662 | 0.021948 |
| 5 5 6 5 | 3 4 1 2 | 19 29 | 663 | -0.006717 |
| 5 5 6 5 | 4 4 1 2 | 20 29 | 664 | 0.016987 |
| 5 5 6 5 | 5 6 1 2 | 21 31 | 711 | 0.007834 |
| 2 6 1 6 | 1 1 1 1 | 1 32 | 714 | -0.005667 |
| 2 6 1 6 | 1 1 2 1 | 3 32 | 716 | 0.009638 |
| 2 6 1 6 | 1 1 3 1 | 5 32 | 718 | 0.010084 |
| 6 6 5 6 | 1 1 1 1 | 13 32 | 726 | -0.004910 |
| 6 6 5 6 | 1 1 2 1 | 15 32 | 728 | -0.005275 |
| 5 6 6 6 | 3 1 1 1 | 19 32 | 732 | -0.011820 |
| 5 6 6 6 | 4 1 1 1 | 20 32 | 733 | 0.005465 |
| 5 6 6 6 | 5 1 1 1 | 21 32 | 734 | -0.010764 |
| 5 6 6 6 | 6 1 1 1 | 22 32 | 735 | 0.005392 |
| 6 7 5 7 | 1 2 2 1 | 15 35 | 797 | 0.011239 |
| 5 7 6 7 | 5 2 1 1 | 21 35 | 803 | -0.005066 |
| 8 7 5 5 | 1 2 1 2 | 8 16 | 1008 | 0.004896 |
| 4 5 1 7 | 1 2 2 1 | 2 19 | 1041 | -0.005998 |
| 4 5 1 7 | 1 2 3 1 | 3 19 | 1042 | -0.005985 |
| 3 5 2 7 | 1 1 1 1 | 4 18 | 1030 | 0.004680 |
| 3 5 2 7 | 1 3 1 1 | 4 20 | 1056 | -0.005115 |
| 2 5 3 7 | 1 1 1 1 | 6 18 | 1032 | 0.004947 |
| 2 5 3 7 | 1 2 1 1 | 6 19 | 1045 | 0.006023 |
| 6 5 7 7 | 2 2 1 1 | 13 19 | 1052 | -0.005938 |
| 6 5 1 1 | 2 6 3 2 | 6 12 | 1363 | 0.008102 |
| 6 5 1 1 | 1 1 3 3 | 5 13 | 1385 | 0.015108 |
| 5 5 2 1 | 4 3 1 2 | 10 9 | 1298 | 0.005399 |
| 5 5 2 1 | 1 6 1 2 | 7 12 | 1364 | -0.015906 |
| 5 5 2 1 | 2 6 1 2 | 8 12 | 1365 | 0.010839 |
| 5 5 2 1 | 6 6 1 2 | 12 12 | 1369 | 0.005079 |
| 5 5 2 1 | 3 1 1 3 | 9 13 | 1389 | -0.012204 |
| 5 5 2 1 | 4 1 1 3 | 10 13 | 1390 | 0.018967 |
| 5 5 2 1 | 5 1 1 3 | 11 13 | 1391 | -0.012071 |
| 5 5 2 1 | 6 1 1 3 | 12 13 | 1392 | 0.015227 |
| 8 5 3 1 | 1 6 1 2 | 13 12 | 1370 | 0.014887 |
| 2 5 5 1 | 2 4 2 2 | 17 10 | 1328 | 0.005015 |
| 2 5 5 1 | 1 5 1 2 | 14 11 | 1348 | -0.005966 |
| 2 5 5 1 | 1 3 2 3 | 16 15 | 1442 | -0.004734 |
| 1 5 6 1 | 2 5 1 2 | 19 11 | 1353 | -0.004796 |
| 1 5 6 1 | 3 5 1 2 | 20 11 | 1354 | -0.006697 |
| 1 5 6 1 | 1 6 1 2 | 18 12 | 1375 | 0.019601 |
| 1 5 6 1 | 3 6 1 2 | 20 12 | 1377 | 0.015708 |
| 5 6 2 2 | 3 2 1 1 | 9 20 | 1550 | 0.004734 |
| 6 1 1 5 | 2 3 1 1 | 2 25 | 1658 | -0.008538 |
| 6 1 1 5 | 1 4 1 1 | 1 26 | 1680 | -0.006399 |
| 6 1 1 5 | 2 2 1 2 | 2 29 | 1750 | -0.005496 |
| 6 1 1 5 | 2 3 1 2 | 2 30 | 1773 | -0.009156 |
| 6 1 1 5 | 2 4 1 2 | 2 31 | 1796 | 0.004732 |
| 5 1 2 5 | 6 2 1 2 | 12 29 | 1760 | 0.006267 |
| 5 1 2 5 | 3 3 1 2 | 9 30 | 1780 | -0.004725 |
| 5 1 2 5 | 4 3 1 2 | 10 30 | 1781 | -0.017472 |
| 5 1 2 5 | 6 3 1 2 | 12 30 | 1783 | 0.005532 |
| 5 1 2 5 | 2 4 1 2 | 8 31 | 1802 | 0.007106 |
| 2 1 5 5 | 2 3 2 1 | 17 25 | 1673 | -0.006462 |
| 2 1 5 5 | 2 4 1 1 | 15 26 | 1694 | 0.007981 |
| 2 1 5 5 | 2 3 1 2 | 15 30 | 1786 | -0.019648 |
| 2 1 5 5 | 2 3 2 2 | 17 30 | 1788 | -0.016904 |
| 1 1 6 5 | 4 3 1 1 | 21 25 | 1677 | 0.006554 |
| 1 1 6 5 | 5 3 1 1 | 22 25 | 1678 | -0.004848 |
| 1 1 6 5 | 1 2 1 2 | 18 29 | 1766 | -0.020171 |
| 1 1 6 5 | 4 5 1 2 | 21 32 | 1838 | 0.016719 |
| 4 1 7 5 | 1 2 1 2 | 23 29 | 1771 | -0.008281 |
| 6 2 1 6 | 1 1 2 1 | 3 33 | 1843 | 0.006712 |
| 6 2 1 6 | 1 1 3 1 | 5 33 | 1845 | 0.006793 |
| 8 2 3 6 | 1 1 1 1 | 13 33 | 1853 | 0.011083 |
| 2 2 5 6 | 2 1 2 1 | 17 33 | 1857 | -0.004967 |
| 1 2 6 6 | 1 1 1 1 | 18 33 | 1858 | 0.010585 |
| 1 2 6 6 | 3 1 1 1 | 20 33 | 1860 | 0.010967 |
| 6 3 1 7 | 1 2 1 1 | 1 36 | 1910 | 0.007106 |
| 1 3 6 7 | 1 1 1 1 | 18 35 | 1904 | 0.004732 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9904
Printed all single excitations greater than 0.198635
Printed all double excitations greater than 0.004665
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 4485
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 17
Start vector guessed from diagonal
... selected element no. 5
Start vector guessed from diagonal
... selected element no. 7
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7127788159 19.3956982162
2 1.6515136258 44.9399717995
3 1.7149267878 46.6655317161
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -196.651968359245245
@@ 2 2 -195.713233549351514
@@ 2 3 -195.649820387297893
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.3957 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3200 %
Double Excitation Contribution (+/-): 0.2166 % / 0.4634 %
||T1||/||T2|| : 12.0858
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 17 | | 0.992852 |
+-----------------------------------------------------------------------------+
| 5 5 6 5 | 1 1 1 2 | 17 26 | (-) 592 | -0.028920 |
| 5 5 6 5 | 3 1 1 2 | 19 26 | (+) 594 | 0.024221 |
| 5 5 6 5 | 3 1 1 2 | 19 26 | (-) 594 | -0.025216 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9939
Printed all single excitations greater than 0.199319
Printed all double excitations greater than 0.016492
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 44.9400 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5292 %
Double Excitation Contribution (+/-): 0.1330 % / 0.3377 %
||T1||/||T2|| : 14.5404
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 | | 0.922089 |
| 5 6 | 2 1 | 18 | | -0.321822 |
+-----------------------------------------------------------------------------+
| 6 1 1 5 | 2 3 1 1 | 2 25 | (-) 1658 | -0.016175 |
| 6 1 1 5 | 1 4 1 1 | 1 26 | (-) 1680 | -0.014447 |
| 1 1 6 5 | 5 3 1 1 | 22 25 | (-) 1678 | -0.014515 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.199529
Printed all double excitations greater than 0.013722
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 46.6655 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5360 %
Double Excitation Contribution (+/-): 0.1447 % / 0.3194 %
||T1||/||T2|| : 14.6458
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 | | 0.323639 |
| 5 6 | 2 1 | 18 | | 0.931820 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 5 1 2 | 1 10 | (-) 208 | -0.003167 |
| 2 1 1 1 | 1 3 1 3 | 1 13 | (+) 277 | 0.006888 |
| 1 1 2 1 | 5 3 1 2 | 11 8 | (+) 172 | 0.004652 |
| 1 1 2 1 | 5 3 1 2 | 11 8 | (-) 172 | -0.005116 |
| 1 1 2 1 | 1 1 1 3 | 7 11 | (-) 237 | -0.003049 |
| 1 1 2 1 | 2 4 1 3 | 8 14 | (+) 307 | 0.003889 |
| 1 1 2 1 | 2 4 1 3 | 8 14 | (-) 307 | 0.005654 |
| 4 1 3 1 | 1 1 1 3 | 12 11 | (+) 242 | -0.002789 |
| 6 1 5 1 | 2 2 1 2 | 14 7 | (-) 152 | -0.003616 |
| 6 1 5 1 | 1 3 1 2 | 13 8 | (+) 174 | 0.003755 |
| 6 1 5 1 | 1 3 1 2 | 13 8 | (-) 174 | -0.004371 |
| 6 1 5 1 | 2 4 1 3 | 14 14 | (-) 313 | -0.002948 |
| 5 1 6 1 | 2 2 1 2 | 18 7 | (-) 156 | 0.003552 |
| 5 1 6 1 | 4 2 1 2 | 20 7 | (+) 158 | -0.002809 |
| 5 1 6 1 | 4 2 1 2 | 20 7 | (-) 158 | 0.002824 |
| 5 1 6 1 | 2 4 1 2 | 18 9 | (-) 202 | 0.005611 |
| 5 1 6 1 | 3 2 1 3 | 19 12 | (+) 272 | -0.007068 |
| 2 2 1 2 | 2 1 1 1 | 2 16 | (+) 347 | -0.003033 |
| 2 3 1 3 | 2 2 2 1 | 4 19 | (-) 418 | -0.002949 |
| 5 3 6 3 | 5 1 1 1 | 21 18 | (+) 412 | 0.003889 |
| 5 3 6 3 | 5 1 1 1 | 21 18 | (-) 412 | 0.005654 |
| 2 5 1 5 | 1 1 1 2 | 1 26 | (+) 576 | -0.003883 |
| 2 5 1 5 | 1 1 1 2 | 1 26 | (-) 576 | 0.006088 |
| 2 5 1 5 | 1 1 2 2 | 3 26 | (+) 578 | -0.004031 |
| 2 5 1 5 | 1 1 2 2 | 3 26 | (-) 578 | 0.004846 |
| 2 5 1 5 | 1 2 2 2 | 3 27 | (-) 601 | 0.002869 |
| 2 5 1 5 | 2 2 2 2 | 4 27 | (+) 602 | -0.004340 |
| 2 5 1 5 | 2 4 1 2 | 2 29 | (+) 646 | -0.005979 |
| 2 5 1 5 | 2 4 1 2 | 2 29 | (-) 646 | 0.006710 |
| 2 5 1 5 | 2 4 2 2 | 4 29 | (+) 648 | -0.005068 |
| 2 5 1 5 | 2 4 2 2 | 4 29 | (-) 648 | 0.006723 |
| 2 5 1 5 | 2 6 1 2 | 2 31 | (+) 692 | -0.003160 |
| 2 5 1 5 | 2 6 1 2 | 2 31 | (-) 692 | -0.005562 |
| 1 5 2 5 | 5 1 1 2 | 11 26 | (-) 586 | -0.004232 |
| 1 5 2 5 | 2 2 1 2 | 8 27 | (-) 606 | -0.003568 |
| 1 5 2 5 | 3 2 1 2 | 9 27 | (+) 607 | 0.002900 |
| 1 5 2 5 | 3 2 1 2 | 9 27 | (-) 607 | 0.003672 |
| 1 5 2 5 | 5 2 1 2 | 11 27 | (+) 609 | -0.006299 |
| 1 5 2 5 | 2 3 1 2 | 8 28 | (+) 629 | -0.005719 |
| 1 5 2 5 | 2 3 1 2 | 8 28 | (-) 629 | 0.005509 |
| 4 5 3 5 | 1 1 1 2 | 12 26 | (-) 587 | 0.007231 |
| 4 5 3 5 | 1 4 1 2 | 12 29 | (-) 656 | -0.002919 |
| 6 5 5 5 | 1 6 2 1 | 15 25 | (+) 567 | 0.002888 |
| 6 5 5 5 | 1 2 1 2 | 13 27 | (+) 611 | 0.009090 |
| 6 5 5 5 | 1 2 1 2 | 13 27 | (-) 611 | -0.003559 |
| 6 5 5 5 | 2 2 1 2 | 14 27 | (+) 612 | -0.008458 |
| 6 5 5 5 | 1 2 2 2 | 15 27 | (+) 613 | 0.003751 |
| 6 5 5 5 | 1 2 2 2 | 15 27 | (-) 613 | -0.004073 |
| 6 5 5 5 | 1 3 2 2 | 15 28 | (-) 636 | -0.002973 |
| 6 5 5 5 | 2 3 2 2 | 16 28 | (+) 637 | 0.003744 |
| 6 5 5 5 | 2 4 1 2 | 14 29 | (-) 658 | -0.002817 |
| 6 5 5 5 | 2 6 2 2 | 16 31 | (-) 706 | 0.003114 |
| 5 5 6 5 | 3 6 1 1 | 19 25 | (+) 571 | -0.004840 |
| 5 5 6 5 | 3 6 1 1 | 19 25 | (-) 571 | 0.006040 |
| 5 5 6 5 | 1 1 1 2 | 17 26 | (-) 592 | -0.006359 |
| 5 5 6 5 | 3 1 1 2 | 19 26 | (+) 594 | 0.005844 |
| 5 5 6 5 | 3 1 1 2 | 19 26 | (-) 594 | -0.008141 |
| 5 5 6 5 | 2 3 1 2 | 18 28 | (+) 639 | -0.002975 |
| 5 5 6 5 | 4 3 1 2 | 20 28 | (+) 641 | -0.003335 |
| 5 5 6 5 | 4 3 1 2 | 20 28 | (-) 641 | 0.003663 |
| 5 5 6 5 | 2 4 1 2 | 18 29 | (-) 662 | -0.005389 |
| 5 5 6 5 | 4 4 1 2 | 20 29 | (+) 664 | 0.005617 |
| 5 5 6 5 | 4 4 1 2 | 20 29 | (-) 664 | -0.007976 |
| 5 5 6 5 | 5 6 1 2 | 21 31 | (+) 711 | 0.002926 |
| 5 5 6 5 | 5 6 1 2 | 21 31 | (-) 711 | -0.004217 |
| 8 5 7 5 | 1 3 1 1 | 23 22 | (+) 506 | -0.002852 |
| 8 5 7 5 | 1 2 1 2 | 23 27 | (+) 621 | -0.003626 |
| 2 6 1 6 | 1 1 1 1 | 1 32 | (-) 714 | 0.002842 |
| 2 6 1 6 | 1 1 2 1 | 3 32 | (+) 716 | 0.004446 |
| 2 6 1 6 | 1 1 2 1 | 3 32 | (-) 716 | -0.004601 |
| 2 6 1 6 | 1 1 3 1 | 5 32 | (+) 718 | 0.004380 |
| 2 6 1 6 | 1 1 3 1 | 5 32 | (-) 718 | -0.005033 |
| 6 6 5 6 | 1 1 1 1 | 13 32 | (+) 726 | -0.002981 |
| 5 6 6 6 | 3 1 1 1 | 19 32 | (-) 732 | 0.004698 |
| 5 6 6 6 | 5 1 1 1 | 21 32 | (+) 734 | -0.004779 |
| 5 6 6 6 | 5 1 1 1 | 21 32 | (-) 734 | 0.005382 |
| 6 7 5 7 | 1 2 2 1 | 15 35 | (+) 797 | 0.003160 |
| 6 7 5 7 | 1 2 2 1 | 15 35 | (-) 797 | 0.005562 |
| 7 4 6 2 | 1 1 1 1 | 10 7 | (+) 893 | 0.005325 |
| 2 1 3 3 | 2 2 1 1 | 7 9 | (+) 916 | -0.007182 |
| 6 1 7 3 | 2 3 1 1 | 13 10 | (+) 935 | -0.002978 |
| 8 8 5 6 | 1 1 1 1 | 8 17 | (+) 1021 | 0.005564 |
| 7 8 6 6 | 1 1 1 1 | 10 17 | (+) 1023 | -0.003076 |
| 4 5 1 7 | 1 2 2 1 | 2 19 | (-) 1041 | 0.003023 |
| 4 5 1 7 | 1 2 3 1 | 3 19 | (-) 1042 | 0.002989 |
| 2 5 3 7 | 1 2 1 1 | 6 19 | (-) 1045 | -0.002990 |
| 6 5 1 1 | 2 6 3 2 | 6 12 | (-) 1363 | -0.004076 |
| 6 5 1 1 | 1 1 3 3 | 5 13 | (-) 1385 | -0.007898 |
| 5 5 2 1 | 4 3 1 2 | 10 9 | (-) 1298 | 0.003001 |
| 5 5 2 1 | 1 6 1 2 | 7 12 | (-) 1364 | 0.004200 |
| 5 5 2 1 | 2 6 1 2 | 8 12 | (-) 1365 | -0.005217 |
| 5 5 2 1 | 3 1 1 3 | 9 13 | (-) 1389 | 0.008306 |
| 5 5 2 1 | 4 1 1 3 | 10 13 | (-) 1390 | -0.008610 |
| 5 5 2 1 | 5 1 1 3 | 11 13 | (-) 1391 | 0.006348 |
| 5 5 2 1 | 6 1 1 3 | 12 13 | (-) 1392 | -0.007427 |
| 8 5 3 1 | 1 6 1 2 | 13 12 | (-) 1370 | -0.009067 |
| 1 5 6 1 | 1 6 1 2 | 18 12 | (-) 1375 | -0.009744 |
| 1 5 6 1 | 3 6 1 2 | 20 12 | (+) 1377 | 0.006902 |
| 1 5 6 1 | 3 6 1 2 | 20 12 | (-) 1377 | -0.007994 |
| 1 5 6 1 | 3 1 1 3 | 20 13 | (+) 1400 | -0.003017 |
| 6 1 1 5 | 2 3 1 1 | 2 25 | (-) 1658 | -0.006197 |
| 6 1 1 5 | 1 4 1 1 | 1 26 | (+) 1680 | 0.003310 |
| 6 1 1 5 | 1 4 1 1 | 1 26 | (-) 1680 | -0.005315 |
| 6 1 1 5 | 1 1 3 2 | 5 28 | (-) 1730 | -0.004518 |
| 6 1 1 5 | 1 2 1 2 | 1 29 | (-) 1749 | 0.004020 |
| 6 1 1 5 | 1 2 2 2 | 3 29 | (+) 1751 | -0.004771 |
| 6 1 1 5 | 1 2 2 2 | 3 29 | (-) 1751 | 0.005460 |
| 6 1 1 5 | 2 3 1 2 | 2 30 | (-) 1773 | 0.004226 |
| 5 1 2 5 | 1 3 1 1 | 7 25 | (-) 1663 | -0.003405 |
| 5 1 2 5 | 3 3 1 1 | 9 25 | (-) 1665 | -0.003426 |
| 5 1 2 5 | 5 5 1 1 | 11 27 | (-) 1713 | 0.003115 |
| 5 1 2 5 | 4 1 1 2 | 10 28 | (-) 1735 | -0.002742 |
| 5 1 2 5 | 6 1 1 2 | 12 28 | (-) 1737 | -0.002882 |
| 5 1 2 5 | 3 3 1 2 | 9 30 | (+) 1780 | -0.003944 |
| 5 1 2 5 | 4 3 1 2 | 10 30 | (-) 1781 | 0.008750 |
| 5 1 2 5 | 6 3 1 2 | 12 30 | (-) 1783 | -0.002815 |
| 5 1 2 5 | 2 4 1 2 | 8 31 | (-) 1802 | 0.003579 |
| 2 1 5 5 | 2 3 2 1 | 17 25 | (-) 1673 | -0.005178 |
| 2 1 5 5 | 2 4 1 1 | 15 26 | (-) 1694 | 0.004392 |
| 2 1 5 5 | 2 3 1 2 | 15 30 | (-) 1786 | 0.006481 |
| 2 1 5 5 | 1 3 2 2 | 16 30 | (+) 1787 | 0.003894 |
| 2 1 5 5 | 2 3 2 2 | 17 30 | (+) 1788 | -0.006767 |
| 2 1 5 5 | 2 3 2 2 | 17 30 | (-) 1788 | 0.008192 |
| 2 1 5 5 | 2 5 1 2 | 15 32 | (-) 1832 | 0.002879 |
| 1 1 6 5 | 4 3 1 1 | 21 25 | (-) 1677 | 0.003788 |
| 1 1 6 5 | 5 3 1 1 | 22 25 | (+) 1678 | 0.003038 |
| 1 1 6 5 | 5 3 1 1 | 22 25 | (-) 1678 | -0.004576 |
| 1 1 6 5 | 1 2 1 2 | 18 29 | (-) 1766 | 0.012837 |
| 1 1 6 5 | 4 5 1 2 | 21 32 | (-) 1838 | -0.005441 |
| 4 1 7 5 | 1 2 1 2 | 23 29 | (-) 1771 | 0.003851 |
| 6 2 1 6 | 1 1 2 1 | 3 33 | (-) 1843 | -0.003443 |
| 6 2 1 6 | 1 1 3 1 | 5 33 | (-) 1845 | -0.003298 |
| 8 2 3 6 | 1 1 1 1 | 13 33 | (+) 1853 | 0.002775 |
| 8 2 3 6 | 1 1 1 1 | 13 33 | (-) 1853 | -0.005096 |
| 1 2 6 6 | 1 1 1 1 | 18 33 | (-) 1858 | -0.005525 |
| 1 2 6 6 | 3 1 1 1 | 20 33 | (+) 1860 | 0.005582 |
| 1 2 6 6 | 3 1 1 1 | 20 33 | (-) 1860 | -0.005387 |
| 6 3 1 7 | 1 2 1 1 | 1 36 | (-) 1910 | 0.003579 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9882
Printed all single excitations greater than 0.199535
Printed all double excitations greater than 0.002725
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2254
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 18
Start vector guessed from diagonal
... selected element no. 5
Start vector guessed from diagonal
... selected element no. 8
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7486059243 20.3706034291
2 1.6911095134 46.0174307109
3 1.7772204623 48.3606288254
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -196.616141250804674
@@ 3 2 -195.673637661722722
@@ 3 3 -195.587526712847762
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.3706 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9127 %
Double Excitation Contribution : 2.0873 %
||T1||/||T2|| : 6.8491
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 18 | | 0.987912 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 3 3 2 | 6 28 | 627 | 0.051539 |
| 1 5 3 5 | 1 2 1 2 | 8 27 | 606 | -0.032298 |
| 1 5 3 5 | 1 3 1 2 | 8 28 | 629 | 0.057019 |
| 7 5 5 5 | 1 2 1 2 | 13 27 | 611 | -0.030362 |
| 7 5 5 5 | 1 2 2 2 | 15 27 | 613 | -0.033410 |
| 5 5 7 5 | 6 2 1 2 | 23 27 | 621 | 0.048301 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9936
Printed all single excitations greater than 0.197902
Printed all double excitations greater than 0.028895
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 46.0174 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3843 %
Double Excitation Contribution : 1.6157 %
||T1||/||T2|| : 7.8033
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 | | 0.960913 |
| 5 7 | 2 1 | 19 | | 0.212180 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 4 3 1 2 | 11 8 | 172 | 0.025877 |
| 7 1 5 1 | 2 2 1 2 | 14 7 | 152 | 0.036098 |
| 7 1 5 1 | 1 3 1 2 | 13 8 | 174 | 0.025546 |
| 7 1 1 5 | 2 3 1 1 | 2 25 | 1658 | 0.038962 |
| 7 1 1 5 | 1 4 1 1 | 1 26 | 1680 | 0.031253 |
| 3 1 5 5 | 2 3 2 1 | 17 25 | 1673 | 0.029961 |
| 1 1 7 5 | 4 3 1 1 | 22 25 | 1678 | 0.031173 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9876
Printed all single excitations greater than 0.198378
Printed all double excitations greater than 0.025422
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 48.3606 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6396 %
Double Excitation Contribution : 1.3604 %
||T1||/||T2|| : 8.5151
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 | | -0.245539 |
| 3 1 | 1 3 | 5 | | -0.199305 |
| 5 7 | 2 1 | 19 | | 0.932424 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 5 2 2 | 3 10 | 210 | -0.006237 |
| 3 1 1 1 | 1 2 2 3 | 3 12 | 256 | 0.010302 |
| 3 1 1 1 | 1 3 1 3 | 1 13 | 277 | -0.012309 |
| 3 1 1 1 | 1 3 2 3 | 3 13 | 279 | -0.012434 |
| 4 1 2 1 | 1 1 1 3 | 7 11 | 237 | 0.011523 |
| 1 1 3 1 | 4 3 1 2 | 11 8 | 172 | -0.005275 |
| 1 1 3 1 | 1 2 1 3 | 8 12 | 261 | 0.008226 |
| 1 1 3 1 | 3 2 1 3 | 10 12 | 263 | 0.011285 |
| 7 1 5 1 | 2 2 1 2 | 14 7 | 152 | -0.007572 |
| 7 1 5 1 | 1 3 1 2 | 13 8 | 174 | -0.006164 |
| 7 1 5 1 | 1 1 2 3 | 15 11 | 245 | -0.005988 |
| 7 1 5 1 | 1 4 2 3 | 15 14 | 314 | 0.005923 |
| 5 1 7 1 | 1 4 1 2 | 18 9 | 202 | 0.011648 |
| 5 1 7 1 | 1 2 1 3 | 18 12 | 271 | -0.008163 |
| 5 1 7 1 | 2 2 1 3 | 19 12 | 272 | -0.005619 |
| 5 1 7 1 | 3 5 1 3 | 20 15 | 342 | -0.011523 |
| 3 2 1 2 | 1 1 3 1 | 5 16 | 350 | 0.005950 |
| 3 5 1 5 | 2 3 3 2 | 6 28 | 627 | 0.013537 |
| 3 5 1 5 | 2 4 1 2 | 2 29 | 646 | 0.008160 |
| 3 5 1 5 | 2 4 2 2 | 4 29 | 648 | 0.007007 |
| 3 5 1 5 | 1 6 1 2 | 1 31 | 691 | 0.006462 |
| 3 5 1 5 | 2 6 1 2 | 2 31 | 692 | 0.004981 |
| 3 5 1 5 | 1 6 2 2 | 3 31 | 693 | 0.005291 |
| 4 5 2 5 | 1 6 1 2 | 7 31 | 697 | 0.016987 |
| 1 5 3 5 | 4 4 1 1 | 11 23 | 517 | 0.005519 |
| 1 5 3 5 | 5 1 1 2 | 12 26 | 587 | 0.011239 |
| 1 5 3 5 | 1 2 1 2 | 8 27 | 606 | -0.012076 |
| 1 5 3 5 | 1 3 1 2 | 8 28 | 629 | 0.019096 |
| 1 5 3 5 | 2 3 1 2 | 9 28 | 630 | -0.007031 |
| 1 5 3 5 | 2 5 1 2 | 9 30 | 676 | -0.007902 |
| 1 5 3 5 | 3 5 1 2 | 10 30 | 677 | 0.005450 |
| 1 5 3 5 | 2 6 1 2 | 9 31 | 699 | 0.021948 |
| 1 5 3 5 | 3 6 1 2 | 10 31 | 700 | -0.006717 |
| 7 5 5 5 | 1 2 1 2 | 13 27 | 611 | -0.008159 |
| 7 5 5 5 | 1 2 2 2 | 15 27 | 613 | -0.010485 |
| 7 5 5 5 | 2 2 2 2 | 16 27 | 614 | -0.004925 |
| 7 5 5 5 | 1 4 1 2 | 13 29 | 657 | -0.019476 |
| 7 5 5 5 | 1 4 2 2 | 15 29 | 659 | 0.004896 |
| 7 5 5 5 | 2 5 1 2 | 14 30 | 681 | -0.014116 |
| 7 5 5 5 | 2 5 2 2 | 16 30 | 683 | -0.014255 |
| 8 5 6 5 | 1 5 1 2 | 17 30 | 684 | -0.004679 |
| 5 5 7 5 | 3 1 1 2 | 20 26 | 595 | -0.005066 |
| 5 5 7 5 | 6 2 1 2 | 23 27 | 621 | 0.006725 |
| 5 5 7 5 | 3 3 1 2 | 20 28 | 641 | 0.007378 |
| 5 5 7 5 | 4 3 1 2 | 21 28 | 642 | -0.009086 |
| 5 5 7 5 | 6 3 1 2 | 23 28 | 644 | 0.004821 |
| 5 5 7 5 | 1 4 1 2 | 18 29 | 662 | -0.011118 |
| 5 5 7 5 | 3 4 1 2 | 20 29 | 664 | -0.008562 |
| 3 6 1 6 | 1 2 3 1 | 5 33 | 741 | -0.006420 |
| 1 6 3 6 | 3 2 1 1 | 10 33 | 746 | 0.007834 |
| 7 6 5 6 | 2 1 1 1 | 14 32 | 727 | 0.011239 |
| 7 6 5 6 | 1 2 1 1 | 13 33 | 749 | -0.005667 |
| 7 6 5 6 | 1 2 2 1 | 15 33 | 751 | 0.010084 |
| 8 6 6 6 | 1 2 1 1 | 17 33 | 753 | 0.009638 |
| 5 6 7 6 | 5 1 1 1 | 22 32 | 735 | -0.005888 |
| 3 7 1 7 | 2 1 1 1 | 2 34 | 761 | -0.004910 |
| 3 7 1 7 | 2 1 2 1 | 4 34 | 763 | -0.005275 |
| 1 7 3 7 | 1 1 1 1 | 8 34 | 767 | -0.010764 |
| 1 7 3 7 | 2 1 1 1 | 9 34 | 768 | 0.005392 |
| 1 7 3 7 | 3 1 1 1 | 10 34 | 769 | -0.011820 |
| 1 7 3 7 | 4 1 1 1 | 11 34 | 770 | 0.005465 |
| 2 6 3 5 | 2 2 1 2 | 7 16 | 1007 | 0.004896 |
| 8 5 5 6 | 1 6 2 1 | 9 22 | 1087 | -0.005998 |
| 7 5 6 6 | 1 5 1 1 | 10 21 | 1075 | 0.004680 |
| 6 5 7 6 | 1 5 1 1 | 12 21 | 1077 | 0.004947 |
| 6 5 7 6 | 1 6 1 1 | 12 22 | 1090 | -0.006023 |
| 4 8 1 7 | 1 1 2 1 | 2 23 | 1093 | -0.005985 |
| 7 8 6 7 | 1 1 1 1 | 10 23 | 1101 | 0.005115 |
| 6 8 7 7 | 2 1 1 1 | 13 23 | 1104 | -0.005938 |
| 7 5 1 1 | 2 1 2 3 | 4 13 | 1384 | -0.005966 |
| 7 5 1 1 | 2 2 1 3 | 2 14 | 1405 | 0.005079 |
| 7 5 1 1 | 1 2 2 3 | 3 14 | 1406 | 0.014887 |
| 7 5 1 1 | 1 3 1 3 | 1 15 | 1427 | -0.012204 |
| 7 5 1 1 | 2 3 1 3 | 2 15 | 1428 | 0.018967 |
| 7 5 1 1 | 2 5 3 3 | 6 17 | 1478 | 0.004734 |
| 8 5 2 1 | 1 6 1 2 | 7 12 | 1364 | 0.005015 |
| 5 5 3 1 | 3 3 1 2 | 10 9 | 1298 | 0.005399 |
| 5 5 3 1 | 4 1 1 3 | 11 13 | 1391 | -0.004796 |
| 5 5 3 1 | 5 1 1 3 | 12 13 | 1392 | -0.006697 |
| 5 5 3 1 | 1 2 1 3 | 8 14 | 1411 | 0.015708 |
| 5 5 3 1 | 3 2 1 3 | 10 14 | 1413 | 0.019601 |
| 4 5 6 1 | 1 2 1 3 | 18 14 | 1421 | 0.015108 |
| 1 5 7 1 | 5 4 1 2 | 23 10 | 1334 | 0.004734 |
| 1 5 7 1 | 1 1 1 3 | 19 13 | 1399 | 0.008102 |
| 1 5 7 1 | 2 1 1 3 | 20 13 | 1400 | -0.015906 |
| 1 5 7 1 | 3 1 1 3 | 21 13 | 1401 | 0.010839 |
| 1 5 7 1 | 4 2 1 3 | 22 14 | 1425 | -0.012071 |
| 1 5 7 1 | 5 2 1 3 | 23 14 | 1426 | 0.015227 |
| 7 1 1 5 | 2 3 1 1 | 2 25 | 1658 | -0.008538 |
| 7 1 1 5 | 1 4 1 1 | 1 26 | 1680 | -0.004848 |
| 7 1 1 5 | 1 1 3 2 | 5 28 | 1730 | 0.007106 |
| 7 1 1 5 | 2 4 1 2 | 2 31 | 1796 | 0.006267 |
| 7 1 1 5 | 2 5 1 2 | 2 32 | 1819 | 0.005532 |
| 7 1 1 5 | 1 5 3 2 | 5 32 | 1822 | -0.016904 |
| 8 1 2 5 | 1 5 1 2 | 7 32 | 1824 | -0.019648 |
| 5 1 3 5 | 1 4 1 2 | 8 31 | 1802 | -0.020171 |
| 5 1 3 5 | 6 4 1 2 | 13 31 | 1807 | -0.009156 |
| 3 1 5 5 | 2 3 2 1 | 17 25 | 1673 | -0.006462 |
| 3 1 5 5 | 2 4 1 1 | 15 26 | 1694 | 0.007981 |
| 3 1 5 5 | 2 3 2 2 | 17 30 | 1788 | -0.005496 |
| 3 1 5 5 | 2 4 1 2 | 15 31 | 1809 | -0.008281 |
| 3 1 5 5 | 2 5 1 2 | 15 32 | 1832 | -0.004732 |
| 1 1 7 5 | 4 3 1 1 | 22 25 | 1678 | -0.006399 |
| 1 1 7 5 | 5 3 1 1 | 23 25 | 1679 | 0.006554 |
| 1 1 7 5 | 4 5 1 1 | 22 27 | 1724 | 0.004732 |
| 1 1 7 5 | 4 4 1 2 | 22 31 | 1816 | -0.004725 |
| 1 1 7 5 | 5 4 1 2 | 23 31 | 1817 | -0.017472 |
| 1 1 7 5 | 3 5 1 2 | 21 32 | 1838 | -0.007106 |
| 5 2 3 6 | 4 2 1 1 | 11 34 | 1874 | 0.016719 |
| 3 2 5 6 | 1 2 2 1 | 16 34 | 1879 | 0.006793 |
| 4 2 6 6 | 1 2 1 1 | 18 34 | 1881 | 0.006712 |
| 7 3 1 7 | 1 1 2 1 | 3 35 | 1889 | 0.011083 |
| 5 3 3 7 | 1 1 1 1 | 8 35 | 1894 | 0.010967 |
| 5 3 3 7 | 2 1 1 1 | 9 35 | 1895 | -0.004967 |
| 5 3 3 7 | 3 1 1 1 | 10 35 | 1896 | 0.010585 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9904
Printed all single excitations greater than 0.198635
Printed all double excitations greater than 0.004665
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 4485
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 18
Start vector guessed from diagonal
... selected element no. 5
Start vector guessed from diagonal
... selected element no. 8
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7127788159 19.3956982162
2 1.6515136258 44.9399717995
3 1.7149267878 46.6655317161
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -196.651968359245245
@@ 3 2 -195.713233549351514
@@ 3 3 -195.649820387297893
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.3957 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3200 %
Double Excitation Contribution (+/-): 0.2166 % / 0.4634 %
||T1||/||T2|| : 12.0858
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 18 | | 0.992852 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 3 3 2 | 6 28 | (-) 627 | -0.025216 |
| 1 5 3 5 | 1 3 1 2 | 8 28 | (-) 629 | -0.028920 |
| 7 5 6 6 | 1 5 1 1 | 10 21 | (+) 1075 | -0.024221 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9939
Printed all single excitations greater than 0.199319
Printed all double excitations greater than 0.016492
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 44.9400 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5292 %
Double Excitation Contribution (+/-): 0.1330 % / 0.3377 %
||T1||/||T2|| : 14.5404
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 | | 0.922089 |
| 5 7 | 2 1 | 19 | | -0.321822 |
+-----------------------------------------------------------------------------+
| 7 1 1 5 | 2 3 1 1 | 2 25 | (-) 1658 | -0.016175 |
| 7 1 1 5 | 1 4 1 1 | 1 26 | (-) 1680 | -0.014515 |
| 1 1 7 5 | 4 3 1 1 | 22 25 | (-) 1678 | -0.014447 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.199529
Printed all double excitations greater than 0.013722
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 46.6655 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5360 %
Double Excitation Contribution (+/-): 0.1447 % / 0.3194 %
||T1||/||T2|| : 14.6458
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 | | 0.323639 |
| 5 7 | 2 1 | 19 | | 0.931820 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 5 2 2 | 3 10 | (-) 210 | -0.003167 |
| 3 1 1 1 | 1 3 2 3 | 3 13 | (+) 279 | -0.002789 |
| 4 1 2 1 | 1 1 1 3 | 7 11 | (+) 237 | 0.003889 |
| 4 1 2 1 | 1 1 1 3 | 7 11 | (-) 237 | 0.005654 |
| 1 1 3 1 | 4 3 1 2 | 11 8 | (+) 172 | 0.003755 |
| 1 1 3 1 | 4 3 1 2 | 11 8 | (-) 172 | -0.004371 |
| 1 1 3 1 | 1 4 1 3 | 8 14 | (+) 307 | -0.007068 |
| 7 1 5 1 | 2 2 1 2 | 14 7 | (-) 152 | -0.003616 |
| 7 1 5 1 | 1 3 1 2 | 13 8 | (+) 174 | 0.004652 |
| 7 1 5 1 | 1 3 1 2 | 13 8 | (-) 174 | -0.005116 |
| 7 1 5 1 | 1 1 2 3 | 15 11 | (-) 245 | -0.002949 |
| 7 1 5 1 | 1 4 2 3 | 15 14 | (+) 314 | 0.006888 |
| 5 1 7 1 | 1 2 1 2 | 18 7 | (-) 156 | 0.002824 |
| 5 1 7 1 | 3 2 1 2 | 20 7 | (-) 158 | 0.003552 |
| 5 1 7 1 | 1 4 1 2 | 18 9 | (-) 202 | 0.005611 |
| 5 1 7 1 | 2 2 1 3 | 19 12 | (-) 272 | -0.003049 |
| 5 1 7 1 | 3 5 1 3 | 20 15 | (+) 342 | -0.003889 |
| 5 1 7 1 | 3 5 1 3 | 20 15 | (-) 342 | -0.005654 |
| 3 2 1 2 | 1 1 3 1 | 5 16 | (-) 350 | 0.002948 |
| 7 2 5 2 | 2 2 2 1 | 16 17 | (+) 384 | -0.003033 |
| 3 5 1 5 | 2 4 1 1 | 2 23 | (+) 508 | -0.002852 |
| 3 5 1 5 | 2 2 2 2 | 4 27 | (+) 602 | 0.002888 |
| 3 5 1 5 | 1 3 1 2 | 1 28 | (-) 622 | 0.007231 |
| 3 5 1 5 | 2 3 3 2 | 6 28 | (-) 627 | -0.008141 |
| 3 5 1 5 | 2 4 1 2 | 2 29 | (+) 646 | 0.003751 |
| 3 5 1 5 | 2 4 1 2 | 2 29 | (-) 646 | -0.004073 |
| 3 5 1 5 | 2 4 2 2 | 4 29 | (+) 648 | 0.009090 |
| 3 5 1 5 | 2 4 2 2 | 4 29 | (-) 648 | -0.003559 |
| 3 5 1 5 | 1 4 3 2 | 5 29 | (+) 649 | -0.008458 |
| 3 5 1 5 | 2 5 2 2 | 4 30 | (-) 671 | -0.002973 |
| 3 5 1 5 | 1 5 3 2 | 5 30 | (+) 672 | 0.003744 |
| 3 5 1 5 | 1 6 1 2 | 1 31 | (-) 691 | -0.002919 |
| 3 5 1 5 | 1 6 2 2 | 3 31 | (-) 693 | -0.002817 |
| 4 5 2 5 | 1 5 1 2 | 7 30 | (+) 674 | -0.002975 |
| 4 5 2 5 | 1 6 1 2 | 7 31 | (-) 697 | -0.007976 |
| 1 5 3 5 | 5 1 1 2 | 12 26 | (+) 587 | 0.003160 |
| 1 5 3 5 | 5 1 1 2 | 12 26 | (-) 587 | 0.005562 |
| 1 5 3 5 | 1 2 1 2 | 8 27 | (+) 606 | -0.004840 |
| 1 5 3 5 | 1 2 1 2 | 8 27 | (-) 606 | 0.006040 |
| 1 5 3 5 | 1 3 1 2 | 8 28 | (-) 629 | -0.006359 |
| 1 5 3 5 | 5 4 1 2 | 12 29 | (+) 656 | -0.003626 |
| 1 5 3 5 | 2 5 1 2 | 9 30 | (+) 676 | -0.003335 |
| 1 5 3 5 | 2 5 1 2 | 9 30 | (-) 676 | 0.003663 |
| 1 5 3 5 | 2 6 1 2 | 9 31 | (-) 699 | -0.005389 |
| 7 5 5 5 | 1 2 1 2 | 13 27 | (+) 611 | -0.004031 |
| 7 5 5 5 | 1 2 1 2 | 13 27 | (-) 611 | 0.004846 |
| 7 5 5 5 | 1 2 2 2 | 15 27 | (+) 613 | -0.003883 |
| 7 5 5 5 | 1 2 2 2 | 15 27 | (-) 613 | 0.006088 |
| 7 5 5 5 | 1 3 2 2 | 15 28 | (-) 636 | 0.002869 |
| 7 5 5 5 | 2 3 2 2 | 16 28 | (+) 637 | -0.004340 |
| 7 5 5 5 | 2 5 1 2 | 14 30 | (+) 681 | -0.005068 |
| 7 5 5 5 | 2 5 1 2 | 14 30 | (-) 681 | 0.006723 |
| 7 5 5 5 | 2 5 2 2 | 16 30 | (+) 683 | -0.005979 |
| 7 5 5 5 | 2 5 2 2 | 16 30 | (-) 683 | 0.006710 |
| 5 5 7 5 | 6 2 1 2 | 23 27 | (-) 621 | -0.004232 |
| 5 5 7 5 | 3 3 1 2 | 20 28 | (-) 641 | -0.003568 |
| 5 5 7 5 | 4 3 1 2 | 21 28 | (+) 642 | 0.002900 |
| 5 5 7 5 | 4 3 1 2 | 21 28 | (-) 642 | 0.003672 |
| 5 5 7 5 | 6 3 1 2 | 23 28 | (+) 644 | -0.006299 |
| 5 5 7 5 | 1 4 1 2 | 18 29 | (-) 662 | 0.005509 |
| 3 6 1 6 | 1 2 3 1 | 5 33 | (-) 741 | 0.003114 |
| 1 6 3 6 | 3 2 1 1 | 10 33 | (+) 746 | 0.002926 |
| 1 6 3 6 | 3 2 1 1 | 10 33 | (-) 746 | -0.004217 |
| 7 6 5 6 | 2 1 1 1 | 14 32 | (+) 727 | 0.003160 |
| 7 6 5 6 | 2 1 1 1 | 14 32 | (-) 727 | 0.005562 |
| 7 6 5 6 | 1 2 1 1 | 13 33 | (-) 749 | 0.002842 |
| 7 6 5 6 | 1 2 2 1 | 15 33 | (+) 751 | 0.004380 |
| 7 6 5 6 | 1 2 2 1 | 15 33 | (-) 751 | -0.005033 |
| 8 6 6 6 | 1 2 1 1 | 17 33 | (+) 753 | 0.004446 |
| 8 6 6 6 | 1 2 1 1 | 17 33 | (-) 753 | -0.004601 |
| 3 7 1 7 | 2 1 1 1 | 2 34 | (+) 761 | -0.002981 |
| 1 7 3 7 | 1 1 1 1 | 8 34 | (-) 767 | 0.005382 |
| 1 7 3 7 | 3 1 1 1 | 10 34 | (-) 769 | 0.004698 |
| 8 2 5 1 | 1 2 2 3 | 9 6 | (+) 879 | 0.002809 |
| 4 1 1 2 | 1 5 3 1 | 3 11 | (+) 938 | 0.005325 |
| 2 1 3 2 | 1 1 1 1 | 6 7 | (+) 889 | -0.002978 |
| 6 4 7 3 | 2 1 1 1 | 13 12 | (+) 961 | -0.007182 |
| 4 5 1 6 | 1 5 1 1 | 1 21 | (+) 1066 | 0.005564 |
| 4 5 1 6 | 1 5 3 1 | 3 21 | (+) 1068 | -0.003076 |
| 4 5 1 6 | 1 6 1 1 | 1 22 | (+) 1079 | 0.004779 |
| 8 5 5 6 | 1 6 2 1 | 9 22 | (-) 1087 | 0.003023 |
| 7 5 6 6 | 1 5 1 1 | 10 21 | (+) 1075 | -0.005844 |
| 7 5 6 6 | 2 5 1 1 | 11 21 | (+) 1076 | 0.005719 |
| 6 5 7 6 | 1 5 1 1 | 12 21 | (+) 1077 | -0.005617 |
| 6 5 7 6 | 1 6 1 1 | 12 22 | (-) 1090 | 0.002990 |
| 4 8 1 7 | 1 1 2 1 | 2 23 | (-) 1093 | 0.002989 |
| 7 5 1 1 | 1 2 2 3 | 3 14 | (-) 1406 | -0.009067 |
| 7 5 1 1 | 1 3 1 3 | 1 15 | (-) 1427 | 0.008306 |
| 7 5 1 1 | 2 3 1 3 | 2 15 | (-) 1428 | -0.008610 |
| 5 5 3 1 | 3 3 1 2 | 10 9 | (-) 1298 | 0.003001 |
| 5 5 3 1 | 1 2 1 3 | 8 14 | (-) 1411 | -0.007994 |
| 5 5 3 1 | 3 2 1 3 | 10 14 | (-) 1413 | -0.009744 |
| 5 5 3 1 | 3 3 1 3 | 10 15 | (+) 1436 | -0.003017 |
| 4 5 6 1 | 1 2 1 3 | 18 14 | (-) 1421 | -0.007898 |
| 1 5 7 1 | 1 1 1 3 | 19 13 | (-) 1399 | -0.004076 |
| 1 5 7 1 | 2 1 1 3 | 20 13 | (-) 1400 | 0.004200 |
| 1 5 7 1 | 3 1 1 3 | 21 13 | (-) 1401 | -0.005217 |
| 1 5 7 1 | 4 2 1 3 | 22 14 | (-) 1425 | 0.006348 |
| 1 5 7 1 | 5 2 1 3 | 23 14 | (-) 1426 | -0.007427 |
| 7 1 1 5 | 2 3 1 1 | 2 25 | (-) 1658 | -0.006197 |
| 7 1 1 5 | 1 4 1 1 | 1 26 | (+) 1680 | 0.003038 |
| 7 1 1 5 | 1 4 1 1 | 1 26 | (-) 1680 | -0.004576 |
| 7 1 1 5 | 1 1 3 2 | 5 28 | (-) 1730 | 0.003579 |
| 7 1 1 5 | 2 3 1 2 | 2 30 | (-) 1773 | -0.002742 |
| 7 1 1 5 | 2 5 1 2 | 2 32 | (-) 1819 | -0.002815 |
| 7 1 1 5 | 1 5 3 2 | 5 32 | (-) 1822 | 0.008192 |
| 8 1 2 5 | 1 3 1 1 | 7 25 | (-) 1663 | -0.003426 |
| 8 1 2 5 | 1 5 1 2 | 7 32 | (-) 1824 | 0.006481 |
| 5 1 3 5 | 2 3 1 1 | 9 25 | (-) 1665 | -0.003405 |
| 5 1 3 5 | 6 5 1 1 | 13 27 | (-) 1715 | 0.003115 |
| 5 1 3 5 | 1 4 1 2 | 8 31 | (-) 1802 | 0.012837 |
| 5 1 3 5 | 6 4 1 2 | 13 31 | (-) 1807 | 0.004226 |
| 3 1 5 5 | 2 3 2 1 | 17 25 | (-) 1673 | -0.005178 |
| 3 1 5 5 | 2 4 1 1 | 15 26 | (-) 1694 | 0.004392 |
| 3 1 5 5 | 1 3 1 2 | 14 30 | (-) 1785 | 0.005460 |
| 3 1 5 5 | 1 3 2 2 | 16 30 | (-) 1787 | 0.004020 |
| 3 1 5 5 | 2 4 1 2 | 15 31 | (-) 1809 | 0.003851 |
| 4 1 6 5 | 1 2 1 2 | 18 29 | (-) 1766 | -0.004518 |
| 1 1 7 5 | 4 3 1 1 | 22 25 | (-) 1678 | -0.005315 |
| 1 1 7 5 | 5 3 1 1 | 23 25 | (-) 1679 | 0.003788 |
| 1 1 7 5 | 5 2 1 2 | 23 29 | (-) 1771 | -0.002882 |
| 1 1 7 5 | 4 4 1 2 | 22 31 | (+) 1816 | -0.003944 |
| 1 1 7 5 | 5 4 1 2 | 23 31 | (-) 1817 | 0.008750 |
| 1 1 7 5 | 3 5 1 2 | 21 32 | (-) 1838 | -0.003579 |
| 7 2 1 6 | 1 2 3 1 | 5 34 | (-) 1868 | 0.002879 |
| 5 2 3 6 | 4 2 1 1 | 11 34 | (-) 1874 | -0.005441 |
| 3 2 5 6 | 1 2 2 1 | 16 34 | (-) 1879 | -0.003298 |
| 4 2 6 6 | 1 2 1 1 | 18 34 | (-) 1881 | -0.003443 |
| 7 3 1 7 | 1 1 2 1 | 3 35 | (+) 1889 | 0.002775 |
| 7 3 1 7 | 1 1 2 1 | 3 35 | (-) 1889 | -0.005096 |
| 5 3 3 7 | 1 1 1 1 | 8 35 | (-) 1894 | -0.005387 |
| 5 3 3 7 | 3 1 1 1 | 10 35 | (-) 1896 | -0.005525 |
| 6 5 3 2 | 1 4 1 1 | 6 10 | (+) 2055 | -0.006902 |
| 8 1 1 6 | 1 1 3 1 | 3 18 | (+) 2156 | -0.003310 |
| 3 1 6 6 | 2 4 1 1 | 11 21 | (+) 2203 | 0.004771 |
| 2 1 7 6 | 1 4 1 1 | 12 21 | (+) 2204 | -0.003894 |
| 4 4 5 7 | 1 1 2 1 | 9 23 | (+) 2227 | 0.006767 |
| 3 4 6 7 | 2 1 1 1 | 11 23 | (+) 2229 | -0.005582 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9882
Printed all single excitations greater than 0.199535
Printed all double excitations greater than 0.002725
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1994
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 10
Start vector guessed from diagonal
... selected element no. 12
Start vector guessed from diagonal
... selected element no.421
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.3120578592 35.7029105133
2 1.3248928295 36.0521678217
3 1.8752830018 51.0290462656
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -196.052689315913199
@@ 4 2 -196.039854345602748
@@ 4 3 -195.489464173299865
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 35.7029 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8841 %
Double Excitation Contribution : 1.1159 %
||T1||/||T2|| : 9.4135
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 12 | | -0.699448 |
| 7 6 | 1 1 | 10 | | 0.699448 |
+-----------------------------------------------------------------------------+
| 7 2 5 1 | 1 2 2 3 | 15 6 | 130 | -0.009308 |
| 8 2 6 1 | 1 2 1 3 | 17 6 | 132 | -0.004616 |
| 5 2 7 1 | 2 2 1 3 | 19 6 | 134 | -0.004740 |
| 7 1 5 2 | 1 1 2 1 | 15 7 | 153 | -0.008977 |
| 7 1 5 2 | 1 2 2 1 | 15 8 | 176 | 0.004501 |
| 7 1 5 2 | 1 4 2 1 | 15 10 | 222 | 0.008977 |
| 8 1 6 2 | 1 1 1 1 | 17 7 | 155 | -0.004615 |
| 8 1 6 2 | 1 4 1 1 | 17 10 | 224 | 0.004615 |
| 5 1 7 2 | 2 1 1 1 | 19 7 | 157 | -0.006151 |
| 5 1 7 2 | 2 4 1 1 | 19 10 | 226 | 0.006151 |
| 3 6 1 5 | 2 1 3 2 | 6 15 | 328 | 0.009308 |
| 4 6 2 5 | 1 1 1 2 | 7 15 | 329 | -0.004501 |
| 1 6 3 5 | 2 1 1 2 | 9 15 | 331 | 0.008977 |
| 1 6 3 5 | 5 1 1 2 | 12 15 | 334 | 0.008977 |
| 8 6 6 5 | 1 1 1 2 | 17 15 | 339 | 0.007129 |
| 5 6 7 5 | 1 1 1 2 | 18 15 | 340 | -0.004476 |
| 5 6 7 5 | 3 1 1 2 | 20 15 | 342 | -0.010215 |
| 5 6 7 5 | 6 1 1 2 | 23 15 | 345 | 0.010215 |
| 3 5 1 6 | 2 2 3 1 | 6 18 | 397 | 0.004616 |
| 3 5 1 6 | 2 4 3 1 | 6 20 | 443 | 0.004740 |
| 1 5 3 6 | 2 2 1 1 | 9 18 | 400 | 0.004615 |
| 1 5 3 6 | 5 2 1 1 | 12 18 | 403 | 0.004615 |
| 1 5 3 6 | 2 4 1 1 | 9 20 | 446 | 0.006151 |
| 1 5 3 6 | 5 4 1 1 | 12 20 | 449 | 0.006151 |
| 7 5 5 6 | 1 1 2 1 | 15 17 | 383 | -0.010215 |
| 7 5 5 6 | 1 2 2 1 | 15 18 | 406 | -0.007129 |
| 7 5 5 6 | 1 3 2 1 | 15 19 | 429 | 0.004476 |
| 7 5 5 6 | 1 5 2 1 | 15 21 | 475 | -0.010215 |
| 8 5 6 6 | 1 1 1 1 | 17 17 | 385 | -0.006112 |
| 8 5 6 6 | 1 5 1 1 | 17 21 | 477 | -0.006112 |
| 5 5 7 6 | 2 1 1 1 | 19 17 | 387 | -0.007185 |
| 5 5 7 6 | 3 2 1 1 | 20 18 | 411 | -0.006112 |
| 5 5 7 6 | 6 2 1 1 | 23 18 | 414 | 0.006112 |
| 5 5 7 6 | 3 4 1 1 | 20 20 | 457 | -0.007185 |
| 5 5 7 6 | 6 4 1 1 | 23 20 | 460 | 0.007185 |
| 5 5 7 6 | 2 5 1 1 | 19 21 | 479 | -0.007185 |
| 4 1 1 1 | 1 1 2 2 | 2 6 | 596 | -0.004708 |
| 3 1 2 1 | 1 1 1 2 | 4 6 | 598 | 0.004708 |
| 7 1 6 1 | 2 3 1 2 | 11 8 | 631 | -0.004255 |
| 6 1 7 1 | 2 3 1 2 | 13 8 | 633 | 0.004255 |
| 4 5 1 5 | 1 6 2 1 | 2 25 | 843 | 0.005805 |
| 4 5 1 5 | 1 1 1 2 | 1 26 | 855 | -0.006902 |
| 4 5 1 5 | 1 1 2 2 | 2 26 | 856 | 0.009371 |
| 4 5 1 5 | 1 1 3 2 | 3 26 | 857 | 0.004255 |
| 4 5 1 5 | 1 2 3 2 | 3 27 | 870 | 0.010377 |
| 4 5 1 5 | 1 6 3 2 | 3 31 | 922 | 0.004708 |
| 2 5 3 5 | 1 1 1 2 | 6 26 | 860 | -0.011303 |
| 2 5 3 5 | 1 2 1 2 | 6 27 | 873 | -0.005805 |
| 2 5 3 5 | 2 5 1 2 | 7 30 | 913 | 0.004268 |
| 2 5 3 5 | 1 6 1 2 | 6 31 | 925 | 0.006902 |
| 2 5 3 5 | 2 6 1 2 | 7 31 | 926 | -0.009371 |
| 8 5 5 5 | 1 1 1 2 | 8 26 | 862 | -0.009238 |
| 8 5 5 5 | 1 2 2 2 | 9 27 | 876 | 0.017717 |
| 8 5 5 5 | 1 6 1 2 | 8 31 | 927 | 0.004255 |
| 7 5 6 5 | 2 6 1 1 | 11 25 | 852 | 0.004708 |
| 7 5 6 5 | 2 2 1 2 | 11 27 | 878 | 0.017717 |
| 7 5 6 5 | 2 6 1 2 | 11 31 | 930 | 0.009238 |
| 6 5 7 5 | 2 5 1 1 | 13 24 | 841 | -0.005805 |
| 6 5 7 5 | 2 6 1 2 | 13 31 | 932 | 0.011303 |
| 4 6 1 6 | 1 2 1 1 | 1 33 | 946 | -0.017717 |
| 4 6 1 6 | 1 2 3 1 | 3 33 | 948 | -0.017717 |
| 8 6 5 6 | 1 1 1 1 | 8 32 | 940 | -0.010377 |
| 7 6 6 6 | 2 1 1 1 | 11 32 | 943 | -0.005805 |
| 7 7 6 7 | 1 2 1 1 | 10 35 | 981 | -0.004268 |
| 3 6 5 1 | 2 1 2 3 | 17 5 | 1093 | 0.006550 |
| 1 6 7 1 | 2 1 1 2 | 20 3 | 1050 | 0.004893 |
| 1 6 7 1 | 5 1 1 2 | 23 3 | 1053 | 0.004893 |
| 1 6 7 1 | 2 1 1 3 | 20 5 | 1096 | 0.006322 |
| 1 6 7 1 | 5 1 1 3 | 23 5 | 1099 | 0.006322 |
| 7 2 1 5 | 1 2 3 2 | 5 17 | 1357 | -0.006550 |
| 1 2 7 5 | 1 2 1 2 | 19 17 | 1371 | -0.004325 |
| 7 1 1 6 | 1 1 2 1 | 3 18 | 1378 | -0.004893 |
| 7 1 1 6 | 1 1 3 1 | 5 18 | 1380 | -0.006322 |
| 7 1 1 6 | 1 4 2 1 | 3 21 | 1447 | 0.004893 |
| 7 1 1 6 | 1 4 3 1 | 5 21 | 1449 | 0.006322 |
| 3 1 5 6 | 2 3 2 1 | 17 20 | 1438 | 0.004325 |
| 1 1 7 6 | 1 1 1 1 | 19 18 | 1394 | -0.006108 |
| 1 1 7 6 | 2 3 1 1 | 20 20 | 1441 | 0.006108 |
| 1 1 7 6 | 5 3 1 1 | 23 20 | 1444 | 0.006108 |
| 1 1 7 6 | 1 4 1 1 | 19 21 | 1463 | 0.006108 |
| 8 5 1 1 | 1 6 1 2 | 1 12 | 1657 | 0.012224 |
| 8 5 1 1 | 1 5 1 3 | 1 17 | 1722 | -0.012644 |
| 7 5 2 1 | 2 4 1 2 | 5 10 | 1635 | 0.014067 |
| 7 5 2 1 | 2 3 1 3 | 5 15 | 1700 | -0.006230 |
| 7 5 2 1 | 1 4 1 3 | 4 16 | 1712 | -0.014104 |
| 7 5 2 1 | 2 5 1 3 | 5 17 | 1726 | 0.011143 |
| 6 5 3 1 | 2 5 1 2 | 7 11 | 1650 | 0.012644 |
| 6 5 3 1 | 1 3 1 3 | 6 15 | 1701 | 0.009351 |
| 6 5 3 1 | 2 3 1 3 | 7 15 | 1702 | -0.008218 |
| 6 5 3 1 | 1 4 1 3 | 6 16 | 1714 | -0.014104 |
| 6 5 3 1 | 1 5 1 3 | 6 17 | 1727 | -0.012224 |
| 6 5 3 1 | 2 5 1 3 | 7 17 | 1728 | 0.011418 |
| 4 5 5 1 | 1 5 1 3 | 8 17 | 1729 | -0.014032 |
| 3 5 6 1 | 2 3 1 2 | 11 9 | 1628 | 0.006230 |
| 3 5 6 1 | 1 4 1 2 | 10 10 | 1640 | 0.014104 |
| 3 5 6 1 | 2 5 1 2 | 11 11 | 1654 | -0.011418 |
| 2 5 7 1 | 1 3 1 2 | 12 9 | 1629 | -0.009351 |
| 2 5 7 1 | 2 3 1 2 | 13 9 | 1630 | 0.008218 |
| 2 5 7 1 | 1 4 1 2 | 12 10 | 1642 | 0.014104 |
| 2 5 7 1 | 1 5 1 2 | 12 11 | 1655 | 0.014032 |
| 2 5 7 1 | 2 5 1 2 | 13 11 | 1656 | -0.011143 |
| 2 5 7 1 | 1 3 1 3 | 12 15 | 1707 | -0.014067 |
| 8 1 1 5 | 1 1 2 2 | 2 28 | 1866 | 0.008032 |
| 8 1 1 5 | 1 5 1 2 | 1 32 | 1917 | 0.007035 |
| 8 1 1 5 | 1 5 2 2 | 2 32 | 1918 | -0.005322 |
| 7 1 2 5 | 2 5 1 1 | 5 27 | 1856 | 0.009836 |
| 6 1 3 5 | 1 4 1 1 | 6 26 | 1844 | 0.004362 |
| 6 1 3 5 | 2 4 1 1 | 7 26 | 1845 | -0.007035 |
| 6 1 3 5 | 2 5 1 1 | 7 27 | 1858 | 0.009561 |
| 6 1 3 5 | 1 1 1 2 | 6 28 | 1870 | -0.006513 |
| 6 1 3 5 | 2 1 1 2 | 7 28 | 1871 | 0.009878 |
| 6 1 3 5 | 2 5 1 2 | 7 32 | 1923 | -0.011004 |
| 4 1 5 5 | 1 4 1 1 | 8 26 | 1846 | 0.005322 |
| 4 1 5 5 | 1 1 1 2 | 8 28 | 1872 | -0.006513 |
| 4 1 5 5 | 1 1 2 2 | 9 28 | 1873 | 0.011108 |
| 3 1 6 5 | 1 2 1 2 | 10 29 | 1887 | -0.004331 |
| 2 1 7 5 | 2 4 1 1 | 13 26 | 1851 | 0.011004 |
| 2 1 7 5 | 1 3 1 2 | 12 30 | 1902 | -0.004255 |
| 2 1 7 5 | 2 4 1 2 | 13 31 | 1916 | -0.004362 |
| 2 1 7 5 | 1 5 1 2 | 12 32 | 1928 | -0.009561 |
| 8 2 1 6 | 1 1 1 1 | 1 33 | 1930 | -0.009836 |
| 8 2 1 6 | 1 2 1 1 | 1 34 | 1943 | -0.011108 |
| 8 2 1 6 | 1 2 2 1 | 2 34 | 1944 | 0.006513 |
| 8 2 1 6 | 1 2 3 1 | 3 34 | 1945 | -0.009878 |
| 4 2 5 6 | 1 1 2 1 | 9 33 | 1938 | -0.008032 |
| 2 2 7 6 | 2 1 1 1 | 13 33 | 1942 | 0.006513 |
| 7 3 2 7 | 1 1 1 1 | 4 35 | 1959 | 0.004331 |
| 6 3 3 7 | 1 2 1 1 | 6 36 | 1974 | 0.004255 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9940
Printed all single excitations greater than 0.198881
Printed all double excitations greater than 0.004225
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 36.0522 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8211 %
Double Excitation Contribution : 1.1789 %
||T1||/||T2|| : 9.1557
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 12 | | 0.700589 |
| 7 6 | 1 1 | 10 | | 0.700589 |
+-----------------------------------------------------------------------------+
| 8 5 5 5 | 1 2 2 2 | 9 27 | 876 | 0.022348 |
| 4 6 1 6 | 1 2 3 1 | 3 33 | 948 | 0.022348 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9913
Printed all single excitations greater than 0.198818
Printed all double excitations greater than 0.021715
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 51.0290 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2987 %
Double Excitation Contribution : 2.7013 %
||T1||/||T2|| : 6.0016
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 | | 0.695813 |
| 3 2 | 1 1 | 4 | | 0.695813 |
+-----------------------------------------------------------------------------+
| 6 1 3 5 | 1 1 1 2 | 6 28 | 1870 | -0.038977 |
| 4 1 5 5 | 1 1 1 2 | 8 28 | 1872 | -0.032956 |
| 8 2 1 6 | 1 2 2 1 | 2 34 | 1944 | -0.038977 |
| 2 2 7 6 | 2 1 1 1 | 13 33 | 1942 | -0.032956 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9867
Printed all single excitations greater than 0.197280
Printed all double excitations greater than 0.032872
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3975
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 10
Start vector guessed from diagonal
... selected element no. 12
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 1.2720235548 34.6135216731
2 1.3127921311 35.7228910671
3 1.8491151287 50.3169822162
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -196.092723620370776
@@ 4 2 -196.051955044050004
@@ 4 3 -195.515632046419739
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 34.6135 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6424 %
Double Excitation Contribution (+/-): 0.1103 % / 0.2473 %
||T1||/||T2|| : 16.6936
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 12 | | 0.698659 |
| 7 6 | 1 1 | 10 | | 0.698659 |
+-----------------------------------------------------------------------------+
| 7 2 5 1 | 1 2 2 3 | 15 6 | (-) 130 | 0.004606 |
| 5 2 7 1 | 1 1 1 2 | 18 3 | (+) 64 | 0.002757 |
| 5 2 7 1 | 1 1 1 3 | 18 5 | (+) 110 | -0.005343 |
| 7 1 5 2 | 1 1 2 1 | 15 7 | (+) 153 | 0.003026 |
| 7 1 5 2 | 1 1 2 1 | 15 7 | (-) 153 | 0.004441 |
| 7 1 5 2 | 1 3 2 1 | 15 9 | (+) 199 | -0.005491 |
| 7 1 5 2 | 1 4 2 1 | 15 10 | (+) 222 | -0.002993 |
| 7 1 5 2 | 1 4 2 1 | 15 10 | (-) 222 | -0.004301 |
| 5 1 7 2 | 2 1 1 1 | 19 7 | (-) 157 | -0.002896 |
| 5 1 7 2 | 2 4 1 1 | 19 10 | (-) 226 | 0.003086 |
| 3 6 1 5 | 2 1 3 2 | 6 15 | (-) 328 | -0.004606 |
| 1 6 3 5 | 1 1 1 2 | 8 15 | (+) 330 | -0.005491 |
| 1 6 3 5 | 2 1 1 2 | 9 15 | (+) 331 | 0.002993 |
| 1 6 3 5 | 2 1 1 2 | 9 15 | (-) 331 | -0.004301 |
| 1 6 3 5 | 5 1 1 2 | 12 15 | (+) 334 | 0.003026 |
| 1 6 3 5 | 5 1 1 2 | 12 15 | (-) 334 | -0.004441 |
| 8 6 6 5 | 1 1 1 2 | 17 15 | (-) 339 | -0.003676 |
| 5 6 7 5 | 1 1 1 2 | 18 15 | (-) 340 | 0.003613 |
| 5 6 7 5 | 3 1 1 2 | 20 15 | (-) 342 | 0.003516 |
| 5 6 7 5 | 6 1 1 2 | 23 15 | (+) 345 | 0.002701 |
| 5 6 7 5 | 6 1 1 2 | 23 15 | (-) 345 | -0.005038 |
| 3 5 1 6 | 1 3 2 1 | 3 19 | (+) 417 | 0.002757 |
| 3 5 1 6 | 1 3 3 1 | 5 19 | (+) 419 | -0.005343 |
| 1 5 3 6 | 2 4 1 1 | 9 20 | (-) 446 | 0.003086 |
| 1 5 3 6 | 5 4 1 1 | 12 20 | (-) 449 | 0.002896 |
| 7 5 5 6 | 1 1 2 1 | 15 17 | (+) 383 | 0.002701 |
| 7 5 5 6 | 1 1 2 1 | 15 17 | (-) 383 | 0.005038 |
| 7 5 5 6 | 1 2 2 1 | 15 18 | (-) 406 | 0.003676 |
| 7 5 5 6 | 1 3 2 1 | 15 19 | (-) 429 | -0.003613 |
| 7 5 5 6 | 1 5 2 1 | 15 21 | (-) 475 | 0.003516 |
| 8 5 6 6 | 1 5 1 1 | 17 21 | (+) 477 | -0.002472 |
| 8 5 6 6 | 1 5 1 1 | 17 21 | (-) 477 | -0.003028 |
| 5 5 7 6 | 3 2 1 1 | 20 18 | (-) 411 | -0.003028 |
| 5 5 7 6 | 3 4 1 1 | 20 20 | (-) 457 | -0.003570 |
| 5 5 7 6 | 2 5 1 1 | 19 21 | (+) 479 | -0.003526 |
| 5 5 7 6 | 2 5 1 1 | 19 21 | (-) 479 | -0.003570 |
| 3 1 2 1 | 2 4 1 3 | 5 14 | (+) 703 | -0.005435 |
| 2 1 3 1 | 2 1 1 3 | 7 11 | (+) 666 | -0.005471 |
| 8 1 5 1 | 1 1 2 3 | 9 11 | (+) 668 | 0.002838 |
| 4 2 1 2 | 1 2 1 1 | 1 17 | (+) 738 | -0.005471 |
| 6 2 7 2 | 1 1 1 1 | 12 16 | (+) 736 | 0.002838 |
| 8 3 5 3 | 1 2 1 1 | 8 19 | (+) 771 | -0.005435 |
| 4 5 1 5 | 1 1 1 2 | 1 26 | (+) 855 | -0.002557 |
| 4 5 1 5 | 1 1 1 2 | 1 26 | (-) 855 | 0.003395 |
| 4 5 1 5 | 1 1 2 2 | 2 26 | (+) 856 | 0.003093 |
| 4 5 1 5 | 1 1 2 2 | 2 26 | (-) 856 | -0.004625 |
| 4 5 1 5 | 1 2 3 2 | 3 27 | (-) 870 | -0.005111 |
| 3 5 2 5 | 1 2 1 2 | 4 27 | (+) 871 | 0.003743 |
| 2 5 3 5 | 1 1 1 2 | 6 26 | (-) 860 | 0.005501 |
| 2 5 3 5 | 2 1 1 2 | 7 26 | (+) 861 | -0.006267 |
| 2 5 3 5 | 1 2 1 2 | 6 27 | (-) 873 | 0.002881 |
| 2 5 3 5 | 1 6 1 2 | 6 31 | (+) 925 | -0.002557 |
| 2 5 3 5 | 1 6 1 2 | 6 31 | (-) 925 | 0.003395 |
| 2 5 3 5 | 2 6 1 2 | 7 31 | (+) 926 | 0.003093 |
| 2 5 3 5 | 2 6 1 2 | 7 31 | (-) 926 | -0.004625 |
| 8 5 5 5 | 1 1 1 2 | 8 26 | (+) 862 | -0.008936 |
| 8 5 5 5 | 1 1 1 2 | 8 26 | (-) 862 | 0.004268 |
| 8 5 5 5 | 1 2 2 2 | 9 27 | (-) 876 | -0.008978 |
| 7 5 6 5 | 2 2 1 2 | 11 27 | (-) 878 | -0.006507 |
| 7 5 6 5 | 2 6 1 2 | 11 31 | (+) 930 | -0.008936 |
| 7 5 6 5 | 2 6 1 2 | 11 31 | (-) 930 | 0.004268 |
| 6 5 7 5 | 2 6 1 2 | 13 31 | (-) 932 | 0.005501 |
| 4 6 1 6 | 1 1 1 1 | 1 32 | (+) 933 | -0.006267 |
| 4 6 1 6 | 1 2 1 1 | 1 33 | (-) 946 | -0.006507 |
| 4 6 1 6 | 1 2 3 1 | 3 33 | (-) 948 | -0.008978 |
| 8 6 5 6 | 1 1 1 1 | 8 32 | (-) 940 | -0.005111 |
| 8 6 5 6 | 1 1 2 1 | 9 32 | (+) 941 | 0.003743 |
| 7 6 6 6 | 2 1 1 1 | 11 32 | (-) 943 | -0.002881 |
| 3 6 5 1 | 2 1 2 3 | 17 5 | (-) 1093 | -0.003248 |
| 1 6 7 1 | 5 1 1 2 | 23 3 | (-) 1053 | -0.002406 |
| 1 6 7 1 | 5 1 1 3 | 23 5 | (-) 1099 | -0.003114 |
| 7 2 1 5 | 1 2 3 2 | 5 17 | (-) 1357 | 0.003248 |
| 7 1 1 6 | 1 1 2 1 | 3 18 | (-) 1378 | 0.002406 |
| 7 1 1 6 | 1 1 3 1 | 5 18 | (-) 1380 | 0.003114 |
| 1 1 7 6 | 2 3 1 1 | 20 20 | (-) 1441 | 0.003019 |
| 1 1 7 6 | 1 4 1 1 | 19 21 | (+) 1463 | 0.002804 |
| 1 1 7 6 | 1 4 1 1 | 19 21 | (-) 1463 | 0.003019 |
| 8 5 1 1 | 1 6 1 2 | 1 12 | (-) 1657 | -0.005847 |
| 8 5 1 1 | 1 5 1 3 | 1 17 | (-) 1722 | -0.006120 |
| 7 5 2 1 | 2 4 1 2 | 5 10 | (+) 1635 | 0.007371 |
| 7 5 2 1 | 2 4 1 2 | 5 10 | (-) 1635 | -0.006771 |
| 7 5 2 1 | 2 3 1 3 | 5 15 | (-) 1700 | -0.003012 |
| 7 5 2 1 | 1 4 1 3 | 4 16 | (-) 1712 | -0.005296 |
| 7 5 2 1 | 2 5 1 3 | 5 17 | (-) 1726 | 0.005128 |
| 6 5 3 1 | 2 5 1 2 | 7 11 | (-) 1650 | -0.006120 |
| 6 5 3 1 | 1 3 1 3 | 6 15 | (+) 1701 | -0.003085 |
| 6 5 3 1 | 1 3 1 3 | 6 15 | (-) 1701 | 0.004512 |
| 6 5 3 1 | 2 3 1 3 | 7 15 | (+) 1702 | 0.002679 |
| 6 5 3 1 | 2 3 1 3 | 7 15 | (-) 1702 | -0.003981 |
| 6 5 3 1 | 1 4 1 3 | 6 16 | (-) 1714 | -0.006886 |
| 6 5 3 1 | 1 5 1 3 | 6 17 | (-) 1727 | -0.005847 |
| 6 5 3 1 | 2 5 1 3 | 7 17 | (-) 1728 | 0.006205 |
| 4 5 5 1 | 1 5 1 3 | 8 17 | (-) 1729 | -0.007098 |
| 3 5 6 1 | 2 3 1 2 | 11 9 | (-) 1628 | -0.003012 |
| 3 5 6 1 | 1 4 1 2 | 10 10 | (-) 1640 | -0.006886 |
| 3 5 6 1 | 2 5 1 2 | 11 11 | (-) 1654 | 0.006205 |
| 2 5 7 1 | 1 3 1 2 | 12 9 | (+) 1629 | -0.003085 |
| 2 5 7 1 | 1 3 1 2 | 12 9 | (-) 1629 | 0.004512 |
| 2 5 7 1 | 2 3 1 2 | 13 9 | (+) 1630 | 0.002679 |
| 2 5 7 1 | 2 3 1 2 | 13 9 | (-) 1630 | -0.003981 |
| 2 5 7 1 | 1 4 1 2 | 12 10 | (-) 1642 | -0.005296 |
| 2 5 7 1 | 1 5 1 2 | 12 11 | (-) 1655 | -0.007098 |
| 2 5 7 1 | 2 5 1 2 | 13 11 | (-) 1656 | 0.005128 |
| 2 5 7 1 | 1 3 1 3 | 12 15 | (+) 1707 | 0.007371 |
| 2 5 7 1 | 1 3 1 3 | 12 15 | (-) 1707 | -0.006771 |
| 8 1 1 5 | 1 1 2 2 | 2 28 | (+) 1866 | 0.004171 |
| 8 1 1 5 | 1 1 2 2 | 2 28 | (-) 1866 | -0.003565 |
| 8 1 1 5 | 1 5 1 2 | 1 32 | (-) 1917 | 0.003235 |
| 8 1 1 5 | 1 5 2 2 | 2 32 | (-) 1918 | -0.002424 |
| 7 1 2 5 | 2 5 1 1 | 5 27 | (-) 1856 | -0.004381 |
| 6 1 3 5 | 2 4 1 1 | 7 26 | (-) 1845 | 0.003235 |
| 6 1 3 5 | 2 5 1 1 | 7 27 | (-) 1858 | -0.005414 |
| 6 1 3 5 | 1 1 1 2 | 6 28 | (-) 1870 | 0.002849 |
| 6 1 3 5 | 2 1 1 2 | 7 28 | (-) 1871 | -0.004143 |
| 6 1 3 5 | 2 5 1 2 | 7 32 | (-) 1923 | -0.005016 |
| 4 1 5 5 | 1 4 1 1 | 8 26 | (-) 1846 | -0.002424 |
| 4 1 5 5 | 1 1 1 2 | 8 28 | (-) 1872 | 0.003038 |
| 4 1 5 5 | 1 1 2 2 | 9 28 | (+) 1873 | 0.003569 |
| 4 1 5 5 | 1 1 2 2 | 9 28 | (-) 1873 | -0.005159 |
| 2 1 7 5 | 2 4 1 1 | 13 26 | (-) 1851 | -0.005016 |
| 2 1 7 5 | 1 5 1 2 | 12 32 | (-) 1928 | -0.005414 |
| 8 2 1 6 | 1 1 1 1 | 1 33 | (-) 1930 | -0.004381 |
| 8 2 1 6 | 1 2 1 1 | 1 34 | (-) 1943 | -0.005159 |
| 8 2 1 6 | 1 2 2 1 | 2 34 | (-) 1944 | 0.002849 |
| 8 2 1 6 | 1 2 3 1 | 3 34 | (-) 1945 | -0.004143 |
| 4 2 5 6 | 1 1 2 1 | 9 33 | (+) 1938 | 0.004171 |
| 4 2 5 6 | 1 1 2 1 | 9 33 | (-) 1938 | -0.003565 |
| 2 2 7 6 | 2 1 1 1 | 13 33 | (-) 1942 | 0.003038 |
| 3 3 6 7 | 1 2 1 1 | 10 36 | (+) 1978 | -0.003569 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9894
Printed all single excitations greater than 0.199642
Printed all double excitations greater than 0.002392
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 35.7229 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5964 %
Double Excitation Contribution (+/-): 0.1218 % / 0.2818 %
||T1||/||T2|| : 15.7079
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 12 | | 0.702052 |
| 7 6 | 1 1 | 10 | | -0.702052 |
+-----------------------------------------------------------------------------+
| 7 2 5 1 | 1 2 2 3 | 15 6 | (-) 130 | 0.004680 |
| 5 2 7 1 | 1 1 1 2 | 18 3 | (+) 64 | -0.002887 |
| 5 2 7 1 | 1 1 1 3 | 18 5 | (+) 110 | 0.005907 |
| 7 1 5 2 | 1 1 2 1 | 15 7 | (+) 153 | 0.003043 |
| 7 1 5 2 | 1 1 2 1 | 15 7 | (-) 153 | 0.004387 |
| 7 1 5 2 | 1 3 2 1 | 15 9 | (+) 199 | -0.005716 |
| 7 1 5 2 | 1 4 2 1 | 15 10 | (+) 222 | -0.003043 |
| 7 1 5 2 | 1 4 2 1 | 15 10 | (-) 222 | -0.004387 |
| 5 1 7 2 | 2 1 1 1 | 19 7 | (-) 157 | 0.002935 |
| 5 1 7 2 | 2 4 1 1 | 19 10 | (-) 226 | -0.002935 |
| 3 6 1 5 | 2 1 3 2 | 6 15 | (-) 328 | 0.004680 |
| 1 6 3 5 | 1 1 1 2 | 8 15 | (+) 330 | 0.005716 |
| 1 6 3 5 | 2 1 1 2 | 9 15 | (+) 331 | -0.003043 |
| 1 6 3 5 | 2 1 1 2 | 9 15 | (-) 331 | 0.004387 |
| 1 6 3 5 | 5 1 1 2 | 12 15 | (+) 334 | -0.003043 |
| 1 6 3 5 | 5 1 1 2 | 12 15 | (-) 334 | 0.004387 |
| 7 6 5 5 | 1 1 2 2 | 15 15 | (-) 337 | 0.003605 |
| 8 6 6 5 | 1 1 1 2 | 17 15 | (-) 339 | 0.003770 |
| 5 6 7 5 | 1 1 1 2 | 18 15 | (-) 340 | -0.003675 |
| 5 6 7 5 | 3 1 1 2 | 20 15 | (-) 342 | -0.003566 |
| 5 6 7 5 | 6 1 1 2 | 23 15 | (-) 345 | 0.003566 |
| 3 5 1 6 | 1 3 2 1 | 3 19 | (+) 417 | 0.002887 |
| 3 5 1 6 | 1 3 3 1 | 5 19 | (+) 419 | -0.005907 |
| 1 5 3 6 | 2 4 1 1 | 9 20 | (-) 446 | 0.002935 |
| 1 5 3 6 | 5 4 1 1 | 12 20 | (-) 449 | 0.002935 |
| 7 5 5 6 | 1 1 2 1 | 15 17 | (-) 383 | 0.003566 |
| 7 5 5 6 | 1 2 2 1 | 15 18 | (-) 406 | 0.003770 |
| 7 5 5 6 | 1 3 2 1 | 15 19 | (-) 429 | -0.003675 |
| 7 5 5 6 | 1 5 2 1 | 15 21 | (-) 475 | 0.003566 |
| 8 5 6 6 | 1 3 1 1 | 17 19 | (+) 431 | -0.003690 |
| 8 5 6 6 | 1 3 1 1 | 17 19 | (-) 431 | -0.003350 |
| 8 5 6 6 | 1 4 1 1 | 17 20 | (+) 454 | -0.002824 |
| 8 5 6 6 | 1 4 1 1 | 17 20 | (-) 454 | 0.002701 |
| 5 5 7 6 | 1 2 1 1 | 18 18 | (-) 409 | -0.003350 |
| 5 5 7 6 | 2 2 1 1 | 19 18 | (-) 410 | 0.002701 |
| 5 5 7 6 | 2 3 1 1 | 19 19 | (-) 433 | -0.004253 |
| 5 5 7 6 | 1 4 1 1 | 18 20 | (+) 455 | 0.002994 |
| 5 5 7 6 | 1 4 1 1 | 18 20 | (-) 455 | -0.004253 |
| 3 1 2 1 | 2 4 1 3 | 5 14 | (+) 703 | 0.005822 |
| 2 1 3 1 | 2 1 1 3 | 7 11 | (+) 666 | 0.005592 |
| 8 1 5 1 | 1 1 2 3 | 9 11 | (+) 668 | -0.003916 |
| 4 2 1 2 | 1 2 1 1 | 1 17 | (+) 738 | -0.005592 |
| 6 2 7 2 | 1 1 1 1 | 12 16 | (+) 736 | 0.003916 |
| 8 3 5 3 | 1 2 1 1 | 8 19 | (+) 771 | -0.005822 |
| 4 5 1 5 | 1 6 2 1 | 2 25 | (-) 843 | -0.002914 |
| 4 5 1 5 | 1 1 1 2 | 1 26 | (+) 855 | 0.002610 |
| 4 5 1 5 | 1 1 1 2 | 1 26 | (-) 855 | -0.003464 |
| 4 5 1 5 | 1 1 2 2 | 2 26 | (+) 856 | -0.003148 |
| 4 5 1 5 | 1 1 2 2 | 2 26 | (-) 856 | 0.004704 |
| 4 5 1 5 | 1 2 3 2 | 3 27 | (-) 870 | 0.005209 |
| 3 5 2 5 | 1 2 1 2 | 4 27 | (+) 871 | -0.003808 |
| 2 5 3 5 | 1 1 1 2 | 6 26 | (-) 860 | -0.005889 |
| 2 5 3 5 | 2 1 1 2 | 7 26 | (+) 861 | 0.006528 |
| 2 5 3 5 | 1 2 1 2 | 6 27 | (-) 873 | -0.002914 |
| 2 5 3 5 | 1 6 1 2 | 6 31 | (+) 925 | -0.002610 |
| 2 5 3 5 | 1 6 1 2 | 6 31 | (-) 925 | 0.003464 |
| 2 5 3 5 | 2 6 1 2 | 7 31 | (+) 926 | 0.003148 |
| 2 5 3 5 | 2 6 1 2 | 7 31 | (-) 926 | -0.004704 |
| 8 5 5 5 | 1 1 1 2 | 8 26 | (+) 862 | 0.009448 |
| 8 5 5 5 | 1 1 1 2 | 8 26 | (-) 862 | -0.004421 |
| 8 5 5 5 | 1 2 2 2 | 9 27 | (-) 876 | 0.011418 |
| 7 5 6 5 | 2 2 1 2 | 11 27 | (-) 878 | 0.006370 |
| 7 5 6 5 | 2 6 1 2 | 11 31 | (+) 930 | -0.009448 |
| 7 5 6 5 | 2 6 1 2 | 11 31 | (-) 930 | 0.004421 |
| 6 5 7 5 | 2 5 1 1 | 13 24 | (-) 841 | 0.002914 |
| 6 5 7 5 | 2 6 1 2 | 13 31 | (-) 932 | 0.005889 |
| 4 6 1 6 | 1 1 1 1 | 1 32 | (+) 933 | -0.006528 |
| 4 6 1 6 | 1 2 1 1 | 1 33 | (-) 946 | -0.006370 |
| 4 6 1 6 | 1 2 3 1 | 3 33 | (-) 948 | -0.011418 |
| 8 6 5 6 | 1 1 1 1 | 8 32 | (-) 940 | -0.005209 |
| 8 6 5 6 | 1 1 2 1 | 9 32 | (+) 941 | 0.003808 |
| 7 6 6 6 | 2 1 1 1 | 11 32 | (-) 943 | -0.002914 |
| 3 6 5 1 | 2 1 2 3 | 17 5 | (-) 1093 | 0.003295 |
| 7 2 1 5 | 1 2 3 2 | 5 17 | (-) 1357 | 0.003295 |
| 8 5 1 1 | 1 6 1 2 | 1 12 | (-) 1657 | 0.005807 |
| 8 5 1 1 | 1 5 1 3 | 1 17 | (-) 1722 | -0.006350 |
| 7 5 2 1 | 2 4 1 2 | 5 10 | (+) 1635 | -0.007678 |
| 7 5 2 1 | 2 4 1 2 | 5 10 | (-) 1635 | 0.007066 |
| 7 5 2 1 | 2 3 1 3 | 5 15 | (-) 1700 | -0.003130 |
| 7 5 2 1 | 1 4 1 3 | 4 16 | (-) 1712 | -0.005493 |
| 7 5 2 1 | 2 5 1 3 | 5 17 | (-) 1726 | 0.004636 |
| 6 5 3 1 | 2 5 1 2 | 7 11 | (-) 1650 | 0.006350 |
| 6 5 3 1 | 1 3 1 3 | 6 15 | (+) 1701 | -0.003235 |
| 6 5 3 1 | 1 3 1 3 | 6 15 | (-) 1701 | 0.004698 |
| 6 5 3 1 | 2 3 1 3 | 7 15 | (+) 1702 | 0.002784 |
| 6 5 3 1 | 2 3 1 3 | 7 15 | (-) 1702 | -0.004128 |
| 6 5 3 1 | 1 4 1 3 | 6 16 | (-) 1714 | -0.008675 |
| 6 5 3 1 | 1 5 1 3 | 6 17 | (-) 1727 | -0.005807 |
| 6 5 3 1 | 2 5 1 3 | 7 17 | (-) 1728 | 0.006694 |
| 4 5 5 1 | 1 5 1 3 | 8 17 | (-) 1729 | -0.007382 |
| 3 5 6 1 | 2 3 1 2 | 11 9 | (-) 1628 | 0.003130 |
| 3 5 6 1 | 1 4 1 2 | 10 10 | (-) 1640 | 0.008675 |
| 3 5 6 1 | 2 5 1 2 | 11 11 | (-) 1654 | -0.006694 |
| 2 5 7 1 | 1 3 1 2 | 12 9 | (+) 1629 | 0.003235 |
| 2 5 7 1 | 1 3 1 2 | 12 9 | (-) 1629 | -0.004698 |
| 2 5 7 1 | 2 3 1 2 | 13 9 | (+) 1630 | -0.002784 |
| 2 5 7 1 | 2 3 1 2 | 13 9 | (-) 1630 | 0.004128 |
| 2 5 7 1 | 1 4 1 2 | 12 10 | (-) 1642 | 0.005493 |
| 2 5 7 1 | 1 5 1 2 | 12 11 | (-) 1655 | 0.007382 |
| 2 5 7 1 | 2 5 1 2 | 13 11 | (-) 1656 | -0.004636 |
| 2 5 7 1 | 1 3 1 3 | 12 15 | (+) 1707 | 0.007678 |
| 2 5 7 1 | 1 3 1 3 | 12 15 | (-) 1707 | -0.007066 |
| 8 1 1 5 | 1 1 2 2 | 2 28 | (+) 1866 | -0.004582 |
| 8 1 1 5 | 1 1 2 2 | 2 28 | (-) 1866 | 0.004045 |
| 8 1 1 5 | 1 5 1 2 | 1 32 | (-) 1917 | 0.003540 |
| 8 1 1 5 | 1 5 2 2 | 2 32 | (-) 1918 | -0.002678 |
| 7 1 2 5 | 2 5 1 1 | 5 27 | (-) 1856 | 0.003854 |
| 6 1 3 5 | 2 4 1 1 | 7 26 | (-) 1845 | -0.003540 |
| 6 1 3 5 | 2 5 1 1 | 7 27 | (-) 1858 | 0.005912 |
| 6 1 3 5 | 1 1 1 2 | 6 28 | (-) 1870 | -0.003175 |
| 6 1 3 5 | 2 1 1 2 | 7 28 | (-) 1871 | 0.004621 |
| 6 1 3 5 | 2 5 1 2 | 7 32 | (-) 1923 | -0.005538 |
| 4 1 5 5 | 1 4 1 1 | 8 26 | (-) 1846 | 0.002678 |
| 4 1 5 5 | 1 1 1 2 | 8 28 | (-) 1872 | -0.003395 |
| 4 1 5 5 | 1 1 2 2 | 9 28 | (+) 1873 | -0.004403 |
| 4 1 5 5 | 1 1 2 2 | 9 28 | (-) 1873 | 0.005938 |
| 2 1 7 5 | 2 4 1 1 | 13 26 | (-) 1851 | 0.005538 |
| 2 1 7 5 | 1 5 1 2 | 12 32 | (-) 1928 | -0.005912 |
| 8 2 1 6 | 1 1 1 1 | 1 33 | (-) 1930 | -0.003854 |
| 8 2 1 6 | 1 2 1 1 | 1 34 | (-) 1943 | -0.005938 |
| 8 2 1 6 | 1 2 2 1 | 2 34 | (-) 1944 | 0.003175 |
| 8 2 1 6 | 1 2 3 1 | 3 34 | (-) 1945 | -0.004621 |
| 4 2 5 6 | 1 1 2 1 | 9 33 | (+) 1938 | 0.004582 |
| 4 2 5 6 | 1 1 2 1 | 9 33 | (-) 1938 | -0.004045 |
| 2 2 7 6 | 2 1 1 1 | 13 33 | (-) 1942 | 0.003395 |
| 3 3 6 7 | 1 2 1 1 | 10 36 | (+) 1978 | -0.004403 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9944
Printed all single excitations greater than 0.199596
Printed all double excitations greater than 0.002541
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 50.3170 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1118 %
Double Excitation Contribution (+/-): 0.2497 % / 0.6385 %
||T1||/||T2|| : 10.5637
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 | | 0.697913 |
| 3 2 | 1 1 | 4 | | 0.697913 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 2 1 1 2 | 9 3 | (-) 55 | -0.004602 |
| 1 2 3 1 | 5 1 1 2 | 12 3 | (-) 58 | -0.005983 |
| 5 2 7 1 | 1 1 1 2 | 18 3 | (-) 64 | 0.004430 |
| 5 2 7 1 | 3 1 1 2 | 20 3 | (-) 66 | 0.004058 |
| 5 2 7 1 | 6 1 1 2 | 23 3 | (-) 69 | -0.003876 |
| 5 2 7 1 | 1 1 1 3 | 18 5 | (+) 110 | -0.014631 |
| 3 1 1 2 | 1 1 2 1 | 3 7 | (-) 141 | 0.005983 |
| 3 1 1 2 | 1 4 2 1 | 3 10 | (-) 210 | -0.004602 |
| 1 1 3 2 | 2 3 1 1 | 9 9 | (-) 193 | -0.004045 |
| 1 1 3 2 | 1 4 1 1 | 8 10 | (+) 215 | -0.005683 |
| 1 1 3 2 | 1 4 1 1 | 8 10 | (-) 215 | -0.004045 |
| 7 1 5 2 | 1 3 2 1 | 15 9 | (+) 199 | -0.004862 |
| 1 6 3 5 | 1 1 1 2 | 8 15 | (+) 330 | -0.004862 |
| 3 5 1 6 | 1 1 2 1 | 3 17 | (-) 371 | 0.003876 |
| 3 5 1 6 | 1 3 2 1 | 3 19 | (-) 417 | -0.004430 |
| 3 5 1 6 | 1 3 3 1 | 5 19 | (+) 419 | -0.014631 |
| 3 5 1 6 | 1 5 2 1 | 3 21 | (-) 463 | 0.004058 |
| 4 1 1 1 | 1 1 1 3 | 1 11 | (+) 660 | 0.003960 |
| 4 1 1 1 | 1 1 1 3 | 1 11 | (-) 660 | -0.006877 |
| 4 1 1 1 | 1 1 3 3 | 3 11 | (-) 662 | -0.003971 |
| 3 1 2 1 | 1 5 1 2 | 4 10 | (-) 650 | 0.009241 |
| 3 1 2 1 | 2 4 1 3 | 5 14 | (+) 703 | -0.006207 |
| 3 1 2 1 | 1 5 1 3 | 4 15 | (+) 715 | -0.004959 |
| 3 1 2 1 | 1 5 1 3 | 4 15 | (-) 715 | 0.005577 |
| 3 1 2 1 | 2 5 1 3 | 5 15 | (-) 716 | -0.005786 |
| 2 1 3 1 | 2 4 1 2 | 7 9 | (+) 640 | 0.004585 |
| 2 1 3 1 | 1 5 1 2 | 6 10 | (-) 652 | 0.008327 |
| 2 1 3 1 | 2 1 1 3 | 7 11 | (-) 666 | -0.015300 |
| 8 1 5 1 | 1 1 2 3 | 9 11 | (+) 668 | 0.014859 |
| 8 1 5 1 | 1 1 2 3 | 9 11 | (-) 668 | -0.012745 |
| 8 1 5 1 | 1 5 2 3 | 9 15 | (-) 720 | 0.008327 |
| 7 1 6 1 | 2 5 1 3 | 11 15 | (-) 722 | 0.009241 |
| 6 1 7 1 | 1 4 1 2 | 12 9 | (+) 645 | -0.004959 |
| 6 1 7 1 | 1 4 1 2 | 12 9 | (-) 645 | 0.005577 |
| 6 1 7 1 | 2 4 1 2 | 13 9 | (-) 646 | -0.005786 |
| 6 1 7 1 | 1 4 1 3 | 12 14 | (+) 710 | 0.004585 |
| 4 2 1 2 | 1 2 1 1 | 1 17 | (-) 738 | -0.015300 |
| 2 2 3 2 | 1 1 1 1 | 6 16 | (+) 730 | 0.003960 |
| 2 2 3 2 | 1 1 1 1 | 6 16 | (-) 730 | -0.006877 |
| 8 2 5 2 | 1 1 1 1 | 8 16 | (-) 732 | -0.003971 |
| 6 2 7 2 | 1 1 1 1 | 12 16 | (+) 736 | 0.014859 |
| 6 2 7 2 | 1 1 1 1 | 12 16 | (-) 736 | -0.012745 |
| 8 3 5 3 | 1 2 1 1 | 8 19 | (+) 771 | -0.006207 |
| 2 5 3 5 | 2 1 1 2 | 7 26 | (+) 861 | -0.005742 |
| 8 5 5 5 | 1 1 1 2 | 8 26 | (+) 862 | -0.012036 |
| 7 5 6 5 | 2 6 1 2 | 11 31 | (+) 930 | -0.012036 |
| 4 6 1 6 | 1 1 1 1 | 1 32 | (+) 933 | -0.005742 |
| 1 2 7 5 | 2 1 1 2 | 20 16 | (-) 1349 | -0.003814 |
| 3 1 5 6 | 1 4 2 1 | 16 21 | (-) 1460 | -0.003814 |
| 8 5 1 1 | 1 6 1 2 | 1 12 | (-) 1657 | -0.006425 |
| 8 5 1 1 | 1 5 1 3 | 1 17 | (-) 1722 | -0.004872 |
| 7 5 2 1 | 2 4 1 2 | 5 10 | (+) 1635 | 0.006636 |
| 7 5 2 1 | 2 4 1 2 | 5 10 | (-) 1635 | -0.006356 |
| 7 5 2 1 | 1 4 1 3 | 4 16 | (-) 1712 | -0.005512 |
| 7 5 2 1 | 2 5 1 3 | 5 17 | (-) 1726 | 0.005068 |
| 6 5 3 1 | 2 5 1 2 | 7 11 | (-) 1650 | -0.004872 |
| 6 5 3 1 | 1 3 1 3 | 6 15 | (-) 1701 | 0.004266 |
| 6 5 3 1 | 1 4 1 3 | 6 16 | (-) 1714 | -0.005183 |
| 6 5 3 1 | 1 5 1 3 | 6 17 | (-) 1727 | -0.006425 |
| 6 5 3 1 | 2 5 1 3 | 7 17 | (-) 1728 | 0.005327 |
| 4 5 5 1 | 1 5 1 3 | 8 17 | (-) 1729 | -0.005930 |
| 3 5 6 1 | 1 4 1 2 | 10 10 | (-) 1640 | -0.005183 |
| 3 5 6 1 | 2 5 1 2 | 11 11 | (-) 1654 | 0.005327 |
| 2 5 7 1 | 1 3 1 2 | 12 9 | (-) 1629 | 0.004266 |
| 2 5 7 1 | 1 4 1 2 | 12 10 | (-) 1642 | -0.005512 |
| 2 5 7 1 | 1 5 1 2 | 12 11 | (-) 1655 | -0.005930 |
| 2 5 7 1 | 2 5 1 2 | 13 11 | (-) 1656 | 0.005068 |
| 2 5 7 1 | 1 3 1 3 | 12 15 | (+) 1707 | 0.006636 |
| 2 5 7 1 | 1 3 1 3 | 12 15 | (-) 1707 | -0.006356 |
| 8 1 1 5 | 1 1 2 2 | 2 28 | (+) 1866 | 0.010524 |
| 8 1 1 5 | 1 1 2 2 | 2 28 | (-) 1866 | -0.012715 |
| 8 1 1 5 | 1 5 1 2 | 1 32 | (-) 1917 | 0.007674 |
| 8 1 1 5 | 1 5 2 2 | 2 32 | (-) 1918 | -0.006357 |
| 7 1 2 5 | 2 5 1 1 | 5 27 | (-) 1856 | -0.015444 |
| 6 1 3 5 | 1 4 1 1 | 6 26 | (-) 1844 | -0.005608 |
| 6 1 3 5 | 2 4 1 1 | 7 26 | (-) 1845 | 0.007674 |
| 6 1 3 5 | 2 5 1 1 | 7 27 | (-) 1858 | -0.012855 |
| 6 1 3 5 | 1 1 1 2 | 6 28 | (-) 1870 | 0.016557 |
| 6 1 3 5 | 2 1 1 2 | 7 28 | (-) 1871 | -0.012514 |
| 6 1 3 5 | 1 5 1 2 | 6 32 | (-) 1922 | -0.004295 |
| 6 1 3 5 | 2 5 1 2 | 7 32 | (-) 1923 | -0.013491 |
| 4 1 5 5 | 1 4 1 1 | 8 26 | (-) 1846 | -0.006357 |
| 4 1 5 5 | 1 1 1 2 | 8 28 | (-) 1872 | 0.013590 |
| 4 1 5 5 | 1 1 2 2 | 9 28 | (+) 1873 | 0.009704 |
| 4 1 5 5 | 1 1 2 2 | 9 28 | (-) 1873 | -0.010848 |
| 2 1 7 5 | 1 4 1 1 | 12 26 | (-) 1850 | -0.004295 |
| 2 1 7 5 | 2 4 1 1 | 13 26 | (-) 1851 | -0.013491 |
| 2 1 7 5 | 2 4 1 2 | 13 31 | (-) 1916 | -0.005608 |
| 2 1 7 5 | 1 5 1 2 | 12 32 | (-) 1928 | -0.012855 |
| 8 2 1 6 | 1 1 1 1 | 1 33 | (-) 1930 | -0.015444 |
| 8 2 1 6 | 1 2 1 1 | 1 34 | (-) 1943 | -0.010848 |
| 8 2 1 6 | 1 2 2 1 | 2 34 | (-) 1944 | 0.016557 |
| 8 2 1 6 | 1 2 3 1 | 3 34 | (-) 1945 | -0.012514 |
| 4 2 5 6 | 1 1 2 1 | 9 33 | (+) 1938 | 0.010524 |
| 4 2 5 6 | 1 1 2 1 | 9 33 | (-) 1938 | -0.012715 |
| 2 2 7 6 | 2 1 1 1 | 13 33 | (-) 1942 | 0.013590 |
| 3 3 6 7 | 1 2 1 1 | 10 36 | (+) 1978 | -0.009704 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9908
Printed all single excitations greater than 0.199110
Printed all double excitations greater than 0.003770
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2523
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 35
Start vector guessed from diagonal
... selected element no. 33
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 0.9656232233 26.2759445320
2 1.0478044876 28.5122104901
3 1.4524024575 39.5218812993
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -196.399123951820457
@@ 5 2 -196.316942687506554
@@ 5 3 -195.912344717616321
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 26.2759 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8009 %
Double Excitation Contribution : 1.1991 %
||T1||/||T2|| : 9.0771
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 33 | | 0.702223 |
| 3 7 | 1 1 | 35 | | -0.702223 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 2 2 1 1 | 2 33 | 1154 | 0.023624 |
| 6 6 2 6 | 2 1 1 1 | 20 32 | 1136 | -0.028004 |
| 6 7 2 7 | 2 1 1 1 | 20 34 | 1208 | 0.028004 |
| 2 7 6 7 | 2 1 1 1 | 34 34 | 1222 | -0.023624 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9944
Printed all single excitations greater than 0.198797
Printed all double excitations greater than 0.021901
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 28.5122 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6700 %
Double Excitation Contribution : 1.3300 %
||T1||/||T2|| : 8.6132
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 33 | | 0.697608 |
| 3 7 | 1 1 | 35 | | 0.697608 |
+-----------------------------------------------------------------------------+
| 6 6 2 6 | 2 1 1 1 | 20 32 | 1136 | -0.029029 |
| 7 6 3 6 | 2 1 1 1 | 22 32 | 1138 | -0.023211 |
| 5 7 1 7 | 6 1 3 1 | 18 34 | 1206 | -0.023211 |
| 6 7 2 7 | 2 1 1 1 | 20 34 | 1208 | -0.029029 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9880
Printed all single excitations greater than 0.198666
Printed all double excitations greater than 0.023065
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 39.5219 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5245 %
Double Excitation Contribution : 2.4755 %
||T1||/||T2|| : 6.2767
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 | | 0.973912 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 2 3 3 3 | 14 13 | 446 | 0.040358 |
| 5 1 1 1 | 1 4 3 3 | 13 14 | 481 | 0.041184 |
| 6 1 2 1 | 2 3 1 3 | 20 13 | 452 | 0.050630 |
| 7 1 3 1 | 2 3 1 3 | 22 13 | 454 | 0.050630 |
| 3 1 7 1 | 1 2 1 3 | 35 12 | 431 | -0.039200 |
| 3 1 7 1 | 2 2 1 3 | 36 12 | 432 | 0.040332 |
| 2 5 6 5 | 2 3 1 2 | 34 28 | 1006 | 0.032744 |
| 1 6 5 6 | 2 2 2 1 | 29 33 | 1181 | 0.031623 |
| 1 7 5 7 | 5 2 1 1 | 27 35 | 1251 | 0.031623 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9814
Printed all single excitations greater than 0.197509
Printed all double excitations greater than 0.031467
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 5010
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 35
Start vector guessed from diagonal
... selected element no. 33
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 0.8869154855 24.1341980386
2 0.9324373389 25.3729106796
3 1.3942829891 37.9403701132
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -196.477831689614135
@@ 5 2 -196.432309836278193
@@ 5 3 -195.970464186068369
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 24.1342 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6527 %
Double Excitation Contribution (+/-): 0.1124 % / 0.2349 %
||T1||/||T2|| : 16.9399
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 33 | | 0.700095 |
| 3 7 | 1 1 | 35 | | 0.700095 |
+-----------------------------------------------------------------------------+
| 3 6 7 6 | 2 1 1 1 | 36 32 | (-) 1152 | -0.013269 |
| 3 7 7 7 | 2 1 1 1 | 36 34 | (-) 1224 | -0.013269 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9903
Printed all single excitations greater than 0.199652
Printed all double excitations greater than 0.011786
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.3729 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6060 %
Double Excitation Contribution (+/-): 0.1213 % / 0.2726 %
||T1||/||T2|| : 15.9008
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 33 | | 0.704156 |
| 3 7 | 1 1 | 35 | | -0.704156 |
+-----------------------------------------------------------------------------+
| 3 6 7 6 | 2 1 1 1 | 36 32 | (-) 1152 | -0.013779 |
| 3 7 7 7 | 2 1 1 1 | 36 34 | (-) 1224 | 0.013779 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9960
Printed all single excitations greater than 0.199606
Printed all double excitations greater than 0.012553
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 37.9404 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2525 %
Double Excitation Contribution (+/-): 0.2745 % / 0.4730 %
||T1||/||T2|| : 11.5232
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 28 | | -0.211436 |
| 5 1 | 1 3 | 13 | | 0.963992 |
+-----------------------------------------------------------------------------+
| 6 1 2 1 | 2 3 1 3 | 20 13 | (+) 452 | 0.023255 |
| 6 1 2 1 | 2 3 1 3 | 20 13 | (-) 452 | -0.024317 |
| 7 1 3 1 | 2 3 1 3 | 22 13 | (+) 454 | 0.023255 |
| 7 1 3 1 | 2 3 1 3 | 22 13 | (-) 454 | -0.024317 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9881
Printed all single excitations greater than 0.199251
Printed all double excitations greater than 0.017291
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2254
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 18
Start vector guessed from diagonal
... selected element no. 19
Start vector guessed from diagonal
... selected element no. 7
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.9485939741 25.8125550894
2 1.2803847566 34.8410415488
3 1.6683288211 45.3975365393
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -196.416153201011326
@@ 6 2 -196.084362418533033
@@ 6 3 -195.696418354055083
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 25.8126 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3908 %
Double Excitation Contribution : 1.6092 %
||T1||/||T2|| : 7.8193
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 18 | | 0.987059 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 2 3 3 2 | 6 28 | 1455 | 0.048101 |
| 5 5 2 5 | 2 3 1 2 | 8 28 | 1457 | 0.039741 |
| 8 5 3 5 | 1 2 1 2 | 13 27 | 1439 | -0.028479 |
| 2 5 5 5 | 2 2 1 2 | 15 27 | 1441 | -0.025475 |
| 4 5 7 5 | 1 2 1 2 | 23 27 | 1449 | 0.026211 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9901
Printed all single excitations greater than 0.198384
Printed all double excitations greater than 0.025371
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 34.8410 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4752 %
Double Excitation Contribution : 1.5248 %
||T1||/||T2|| : 8.0362
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 19 | | 0.984764 |
+-----------------------------------------------------------------------------+
| 1 5 6 5 | 1 4 1 2 | 18 29 | 1490 | 0.033045 |
| 1 5 6 5 | 3 4 1 2 | 20 29 | 1492 | 0.026664 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9857
Printed all single excitations greater than 0.198469
Printed all double excitations greater than 0.024697
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 45.3975 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1649 %
Double Excitation Contribution : 3.8351 %
||T1||/||T2|| : 5.0075
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 7 | | 0.975046 |
+-----------------------------------------------------------------------------+
| 3 4 7 3 | 1 1 1 1 | 35 12 | 431 | 0.042588 |
| 2 5 6 6 | 1 5 1 1 | 33 21 | 753 | -0.053676 |
| 5 8 1 7 | 1 1 2 1 | 7 23 | 799 | -0.044043 |
| 6 1 1 1 | 2 1 3 3 | 6 11 | 1064 | 0.051239 |
| 5 1 2 1 | 6 1 1 3 | 12 11 | 1070 | 0.069066 |
| 2 1 5 1 | 1 5 1 2 | 14 10 | 1049 | -0.041421 |
| 2 1 5 1 | 1 1 1 3 | 14 11 | 1072 | 0.060538 |
| 1 1 6 1 | 2 5 1 2 | 19 10 | 1054 | -0.041383 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.196127
Printed all double excitations greater than 0.039167
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 4485
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 18
Start vector guessed from diagonal
... selected element no. 19
Start vector guessed from diagonal
... selected element no. 7
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.9387310922 25.5441724206
2 1.2269470264 33.3869269413
3 1.6491103339 44.8745749016
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -196.426016082914202
@@ 6 2 -196.137800148723130
@@ 6 3 -195.715636841200137
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 25.5442 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5165 %
Double Excitation Contribution (+/-): 0.1375 % / 0.3461 %
||T1||/||T2|| : 14.3459
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 18 | | 0.993587 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 2 3 3 2 | 6 28 | (-) 1455 | -0.022079 |
| 5 5 2 5 | 2 3 1 2 | 8 28 | (+) 1457 | 0.017321 |
| 5 5 2 5 | 2 3 1 2 | 8 28 | (-) 1457 | -0.019928 |
| 8 5 3 5 | 1 2 1 2 | 13 27 | (-) 1439 | 0.014223 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9943
Printed all single excitations greater than 0.199516
Printed all double excitations greater than 0.013908
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 33.3869 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5141 %
Double Excitation Contribution (+/-): 0.1599 % / 0.3260 %
||T1||/||T2|| : 14.3113
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 19 | | 0.980558 |
+-----------------------------------------------------------------------------+
| 1 5 6 5 | 1 4 1 2 | 18 29 | (-) 1490 | -0.015717 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9807
Printed all single excitations greater than 0.199514
Printed all double excitations greater than 0.013941
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 44.8746 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7002 %
Double Excitation Contribution (+/-): 0.4039 % / 0.8959 %
||T1||/||T2|| : 8.7140
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 7 | | 0.976003 |
+-----------------------------------------------------------------------------+
| 2 5 6 6 | 1 5 1 1 | 33 21 | (-) 753 | -0.024714 |
| 5 1 2 1 | 6 1 1 3 | 12 11 | (-) 1070 | -0.033305 |
| 2 1 5 1 | 1 1 1 3 | 14 11 | (+) 1072 | 0.028417 |
| 2 1 5 1 | 1 1 1 3 | 14 11 | (-) 1072 | -0.029754 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.198696
Printed all double excitations greater than 0.022802
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2254
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 19
Start vector guessed from diagonal
... selected element no. 20
Start vector guessed from diagonal
... selected element no. 8
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.9485939741 25.8125550894
2 1.2803847566 34.8410415488
3 1.6683288211 45.3975365393
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -196.416153201011326
@@ 7 2 -196.084362418533033
@@ 7 3 -195.696418354055083
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 25.8126 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3908 %
Double Excitation Contribution : 1.6092 %
||T1||/||T2|| : 7.8193
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 19 | | 0.987059 |
+-----------------------------------------------------------------------------+
| 7 5 1 5 | 2 4 1 2 | 2 29 | 1773 | -0.025475 |
| 7 5 1 5 | 2 4 2 2 | 4 29 | 1775 | -0.028479 |
| 5 5 3 5 | 5 4 1 2 | 12 29 | 1783 | 0.026211 |
| 4 5 6 5 | 1 4 1 2 | 18 29 | 1789 | 0.039741 |
| 1 5 7 5 | 2 4 1 2 | 20 29 | 1791 | 0.048101 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9901
Printed all single excitations greater than 0.198384
Printed all double excitations greater than 0.025371
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 34.8410 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4752 %
Double Excitation Contribution : 1.5248 %
||T1||/||T2|| : 8.0362
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 20 | | 0.984764 |
+-----------------------------------------------------------------------------+
| 8 5 2 5 | 1 6 1 2 | 7 31 | 1824 | 0.026664 |
| 5 5 3 5 | 2 6 1 2 | 9 31 | 1826 | 0.033045 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9857
Printed all single excitations greater than 0.198469
Printed all double excitations greater than 0.024697
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 45.3975 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1649 %
Double Excitation Contribution : 3.8351 %
||T1||/||T2|| : 5.0075
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 8 | | 0.975046 |
+-----------------------------------------------------------------------------+
| 5 7 1 5 | 4 2 2 1 | 10 14 | 478 | 0.042588 |
| 5 5 1 7 | 2 6 2 1 | 8 23 | 800 | -0.053676 |
| 2 5 6 7 | 2 4 1 1 | 34 21 | 754 | -0.044043 |
| 7 1 1 1 | 1 2 2 3 | 3 12 | 1383 | -0.041421 |
| 7 1 1 1 | 1 3 1 3 | 1 13 | 1404 | 0.060538 |
| 7 1 1 1 | 1 3 2 3 | 3 13 | 1406 | 0.069066 |
| 5 1 3 1 | 3 2 1 3 | 10 12 | 1390 | -0.041383 |
| 4 1 6 1 | 1 2 1 3 | 18 12 | 1398 | 0.051239 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.196127
Printed all double excitations greater than 0.039167
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 4485
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 19
Start vector guessed from diagonal
... selected element no. 20
Start vector guessed from diagonal
... selected element no. 8
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.9387310922 25.5441724206
2 1.2269470264 33.3869269413
3 1.6491103339 44.8745749016
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -196.426016082914174
@@ 7 2 -196.137800148723130
@@ 7 3 -195.715636841200137
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 25.5442 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5165 %
Double Excitation Contribution (+/-): 0.1375 % / 0.3461 %
||T1||/||T2|| : 14.3459
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 19 | | 0.993587 |
+-----------------------------------------------------------------------------+
| 6 7 1 6 | 1 2 2 1 | 3 11 | (+) 1061 | -0.017321 |
| 7 5 1 5 | 2 4 2 2 | 4 29 | (-) 1775 | 0.014223 |
| 4 5 6 5 | 1 4 1 2 | 18 29 | (-) 1789 | -0.019928 |
| 1 5 7 5 | 2 4 1 2 | 20 29 | (-) 1791 | -0.022079 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9943
Printed all single excitations greater than 0.199516
Printed all double excitations greater than 0.013908
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 33.3869 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5141 %
Double Excitation Contribution (+/-): 0.1599 % / 0.3260 %
||T1||/||T2|| : 14.3113
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 20 | | 0.980558 |
+-----------------------------------------------------------------------------+
| 5 5 3 5 | 2 6 1 2 | 9 31 | (-) 1826 | -0.015717 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9807
Printed all single excitations greater than 0.199514
Printed all double excitations greater than 0.013941
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 44.8746 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7002 %
Double Excitation Contribution (+/-): 0.4039 % / 0.8959 %
||T1||/||T2|| : 8.7140
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 8 | | 0.976003 |
+-----------------------------------------------------------------------------+
| 5 5 1 7 | 2 6 2 1 | 8 23 | (-) 800 | -0.024714 |
| 7 1 1 1 | 1 3 1 3 | 1 13 | (+) 1404 | 0.028417 |
| 7 1 1 1 | 1 3 1 3 | 1 13 | (-) 1404 | -0.029754 |
| 7 1 1 1 | 1 3 2 3 | 3 13 | (-) 1406 | -0.033305 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.198696
Printed all double excitations greater than 0.022802
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1994
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 10
Start vector guessed from diagonal
... selected element no. 12
Start vector guessed from diagonal
... selected element no.890
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.9656232385 26.2759449442
2 0.9663299111 26.2951744847
3 2.2329965468 60.7629269746
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -196.399123936669724
@@ 8 2 -196.398417264040575
@@ 8 3 -195.131750628341308
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 26.2759 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8009 %
Double Excitation Contribution : 1.1991 %
||T1||/||T2|| : 9.0770
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 12 | | 0.702207 |
| 3 6 | 1 1 | 10 | | 0.702239 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 1 2 2 2 | 9 27 | 1873 | 0.022739 |
| 8 6 1 6 | 1 2 3 1 | 3 33 | 1945 | 0.022738 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9936
Printed all single excitations greater than 0.198797
Printed all double excitations greater than 0.021901
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.2952 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8165 %
Double Excitation Contribution : 1.1835 %
||T1||/||T2|| : 9.1375
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 12 | | 0.702169 |
| 3 6 | 1 1 | 10 | | -0.702020 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 1 2 2 2 | 9 27 | 1873 | -0.022610 |
| 8 6 1 6 | 1 2 3 1 | 3 33 | 1945 | 0.022616 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9934
Printed all single excitations greater than 0.198813
Printed all double excitations greater than 0.021758
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 60.7629 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4192 %
Double Excitation Contribution : 2.5808 %
||T1||/||T2|| : 6.1439
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 6 | | -0.697311 |
| 7 2 | 1 1 | 4 | | 0.697239 |
+-----------------------------------------------------------------------------+
| 7 6 3 7 | 2 2 1 1 | 22 13 | 454 | 0.035860 |
| 1 6 5 7 | 3 1 2 1 | 30 12 | 426 | -0.035855 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9874
Printed all single excitations greater than 0.197402
Printed all double excitations greater than 0.032130
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3975
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 10
Start vector guessed from diagonal
... selected element no. 12
Start vector guessed from diagonal
... selected element no.890
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.9324375280 25.3729158260
2 0.9681692475 26.3452253743
3 2.2046193076 59.9907430145
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -196.432309647152437
@@ 8 2 -196.396577927633530
@@ 8 3 -195.160127867594156
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 25.3729 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6060 %
Double Excitation Contribution (+/-): 0.1213 % / 0.2726 %
||T1||/||T2|| : 15.9007
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 12 | | 0.704156 |
| 3 6 | 1 1 | 10 | | 0.704156 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 4 1 2 3 | 10 3 | (-) 82 | 0.003188 |
| 5 4 1 1 | 6 1 2 3 | 12 3 | (-) 84 | 0.003188 |
| 1 4 5 1 | 1 1 1 3 | 23 3 | (-) 95 | -0.004798 |
| 1 4 5 1 | 3 1 1 3 | 25 3 | (-) 97 | -0.004798 |
| 1 4 5 1 | 2 1 2 3 | 29 3 | (+) 101 | -0.002927 |
| 1 4 5 1 | 2 1 2 3 | 29 3 | (-) 101 | -0.003259 |
| 1 4 5 1 | 4 1 2 3 | 31 3 | (+) 103 | -0.002927 |
| 1 4 5 1 | 4 1 2 3 | 31 3 | (-) 103 | -0.003259 |
| 3 4 7 1 | 2 1 1 3 | 36 3 | (-) 108 | 0.004212 |
| 5 3 1 2 | 2 1 1 1 | 2 4 | (-) 110 | 0.004212 |
| 5 3 1 2 | 6 1 1 1 | 6 4 | (-) 114 | 0.002522 |
| 5 3 1 2 | 2 1 2 1 | 8 4 | (-) 116 | 0.002522 |
| 1 3 5 2 | 2 2 2 1 | 29 5 | (-) 173 | 0.007215 |
| 1 3 5 2 | 4 2 2 1 | 31 5 | (-) 175 | 0.007215 |
| 3 3 7 2 | 1 2 1 1 | 35 5 | (+) 179 | 0.004962 |
| 3 3 7 2 | 1 2 1 1 | 35 5 | (-) 179 | 0.004824 |
| 5 2 1 3 | 1 1 1 1 | 1 6 | (+) 181 | 0.004962 |
| 5 2 1 3 | 1 1 1 1 | 1 6 | (-) 181 | 0.004824 |
| 7 2 3 3 | 2 2 1 1 | 22 7 | (-) 238 | 0.007952 |
| 1 2 5 3 | 2 2 1 1 | 24 7 | (-) 240 | 0.006384 |
| 1 2 5 3 | 1 2 2 1 | 28 7 | (+) 244 | 0.004160 |
| 1 2 5 3 | 1 2 2 1 | 28 7 | (-) 244 | 0.003890 |
| 1 2 5 3 | 3 2 2 1 | 30 7 | (-) 246 | 0.004586 |
| 5 8 1 5 | 6 1 2 1 | 12 8 | (+) 264 | 0.005362 |
| 5 8 1 5 | 6 1 2 1 | 12 8 | (-) 264 | 0.006384 |
| 5 8 1 5 | 2 1 3 1 | 14 8 | (-) 266 | 0.007952 |
| 5 8 1 5 | 6 1 3 1 | 18 8 | (-) 270 | 0.004586 |
| 6 8 2 5 | 2 1 1 1 | 20 8 | (-) 272 | 0.003890 |
| 5 7 1 6 | 2 2 2 1 | 8 11 | (-) 368 | 0.006458 |
| 5 7 1 6 | 4 2 2 1 | 10 11 | (-) 370 | 0.006458 |
| 5 7 1 6 | 2 2 3 1 | 14 11 | (+) 374 | 0.003653 |
| 5 7 1 6 | 2 2 3 1 | 14 11 | (-) 374 | 0.003478 |
| 5 7 1 6 | 4 2 3 1 | 16 11 | (+) 376 | 0.003653 |
| 5 7 1 6 | 4 2 3 1 | 16 11 | (-) 376 | 0.003478 |
| 5 6 1 7 | 1 2 1 1 | 1 13 | (-) 433 | 0.007284 |
| 5 6 1 7 | 3 2 1 1 | 3 13 | (+) 435 | 0.005881 |
| 5 6 1 7 | 3 2 1 1 | 3 13 | (-) 435 | 0.006071 |
| 5 6 1 7 | 1 2 2 1 | 7 13 | (-) 439 | 0.004272 |
| 5 6 1 7 | 3 2 2 1 | 9 13 | (+) 441 | 0.004743 |
| 5 6 1 7 | 3 2 2 1 | 9 13 | (-) 441 | 0.005046 |
| 5 6 1 7 | 2 2 3 1 | 14 13 | (-) 446 | -0.004295 |
| 5 6 1 7 | 4 2 3 1 | 16 13 | (-) 448 | -0.005390 |
| 6 6 2 7 | 2 2 1 1 | 20 13 | (-) 452 | -0.003702 |
| 7 6 3 7 | 2 2 1 1 | 22 13 | (-) 454 | -0.003691 |
| 1 6 5 7 | 2 1 1 1 | 24 12 | (-) 420 | -0.005390 |
| 1 6 5 7 | 4 1 1 1 | 26 12 | (-) 422 | -0.004295 |
| 1 6 5 7 | 3 1 2 1 | 30 12 | (-) 426 | -0.003691 |
| 1 6 5 7 | 5 1 2 1 | 32 12 | (+) 428 | -0.010530 |
| 1 6 5 7 | 5 1 2 1 | 32 12 | (-) 428 | -0.003702 |
| 1 6 5 7 | 5 2 1 1 | 27 13 | (+) 459 | 0.005881 |
| 1 6 5 7 | 5 2 1 1 | 27 13 | (-) 459 | 0.006071 |
| 1 6 5 7 | 2 2 2 1 | 29 13 | (+) 461 | 0.005602 |
| 1 6 5 7 | 2 2 2 1 | 29 13 | (-) 461 | 0.007284 |
| 2 6 6 7 | 1 2 1 1 | 33 13 | (-) 465 | 0.005046 |
| 3 6 7 7 | 1 2 1 1 | 35 13 | (-) 467 | 0.004272 |
| 6 1 1 3 | 1 1 2 1 | 3 8 | (+) 632 | 0.003353 |
| 6 1 1 3 | 1 1 3 1 | 5 8 | (+) 634 | -0.007819 |
| 6 1 1 3 | 1 2 2 1 | 3 9 | (+) 655 | -0.002867 |
| 6 7 1 5 | 2 2 3 2 | 6 16 | (-) 819 | -0.004665 |
| 5 7 2 5 | 1 2 1 2 | 7 16 | (-) 820 | -0.004462 |
| 5 7 2 5 | 3 2 1 2 | 9 16 | (+) 822 | -0.005807 |
| 5 7 2 5 | 4 2 1 2 | 10 16 | (+) 823 | -0.003031 |
| 5 7 2 5 | 4 2 1 2 | 10 16 | (-) 823 | 0.004404 |
| 2 7 5 5 | 2 2 2 2 | 17 16 | (+) 830 | 0.003062 |
| 2 7 5 5 | 2 2 2 2 | 17 16 | (-) 830 | -0.004757 |
| 1 7 6 5 | 1 2 1 2 | 18 16 | (-) 831 | -0.003667 |
| 1 7 6 5 | 2 2 1 2 | 19 16 | (+) 832 | -0.005460 |
| 1 7 6 5 | 2 2 1 2 | 19 16 | (-) 832 | 0.003674 |
| 1 7 6 5 | 4 2 1 2 | 21 16 | (-) 834 | -0.003914 |
| 6 8 1 6 | 1 1 3 1 | 5 17 | (-) 841 | 0.003287 |
| 6 5 1 7 | 2 2 3 1 | 6 19 | (-) 888 | -0.002682 |
| 6 5 1 7 | 1 6 2 1 | 3 23 | (-) 977 | 0.002577 |
| 6 5 1 7 | 1 6 3 1 | 5 23 | (-) 979 | 0.002929 |
| 5 5 2 7 | 1 2 1 1 | 7 19 | (-) 889 | -0.003493 |
| 5 5 2 7 | 2 2 1 1 | 8 19 | (-) 890 | 0.002997 |
| 5 5 2 7 | 4 2 1 1 | 10 19 | (-) 892 | 0.003568 |
| 5 5 2 7 | 3 3 1 1 | 9 20 | (+) 914 | 0.002977 |
| 5 5 2 7 | 3 6 1 1 | 9 23 | (+) 983 | -0.002840 |
| 2 5 5 7 | 2 2 2 1 | 17 19 | (-) 899 | -0.002570 |
| 1 5 6 7 | 2 2 1 1 | 19 19 | (-) 901 | 0.003004 |
| 1 5 6 7 | 4 2 1 1 | 21 19 | (+) 903 | 0.005131 |
| 1 5 6 7 | 4 2 1 1 | 21 19 | (-) 903 | -0.003625 |
| 1 5 6 7 | 3 3 1 1 | 20 20 | (-) 925 | 0.002557 |
| 7 1 1 2 | 1 3 2 1 | 3 9 | (+) 1184 | 0.003353 |
| 7 1 1 2 | 1 3 3 1 | 5 9 | (+) 1186 | -0.007819 |
| 7 1 1 2 | 1 4 2 1 | 3 10 | (+) 1207 | -0.002867 |
| 7 6 1 5 | 2 2 3 2 | 6 16 | (-) 1348 | -0.004665 |
| 5 6 3 5 | 1 2 1 2 | 8 16 | (+) 1350 | -0.005807 |
| 5 6 3 5 | 2 2 1 2 | 9 16 | (+) 1351 | 0.003031 |
| 5 6 3 5 | 2 2 1 2 | 9 16 | (-) 1351 | -0.004404 |
| 5 6 3 5 | 5 2 1 2 | 12 16 | (-) 1354 | -0.004462 |
| 3 6 5 5 | 2 2 2 2 | 17 16 | (-) 1359 | -0.003667 |
| 4 6 6 5 | 1 2 1 2 | 18 16 | (+) 1360 | -0.005460 |
| 4 6 6 5 | 1 2 1 2 | 18 16 | (-) 1360 | 0.003674 |
| 1 6 7 5 | 2 2 1 2 | 20 16 | (-) 1362 | 0.003914 |
| 1 6 7 5 | 5 2 1 2 | 23 16 | (+) 1365 | 0.003062 |
| 1 6 7 5 | 5 2 1 2 | 23 16 | (-) 1365 | -0.004757 |
| 7 5 1 6 | 1 1 3 1 | 5 17 | (-) 1370 | 0.003287 |
| 7 5 1 6 | 1 2 2 1 | 3 18 | (-) 1391 | 0.002577 |
| 7 5 1 6 | 1 2 3 1 | 5 18 | (-) 1393 | 0.002929 |
| 7 5 1 6 | 2 4 3 1 | 6 20 | (-) 1440 | -0.002682 |
| 8 5 2 6 | 1 4 1 1 | 7 20 | (-) 1441 | 0.002997 |
| 5 5 3 6 | 1 2 1 1 | 8 18 | (+) 1396 | -0.002840 |
| 5 5 3 6 | 2 4 1 1 | 9 20 | (-) 1443 | -0.003568 |
| 5 5 3 6 | 5 4 1 1 | 12 20 | (-) 1446 | -0.003493 |
| 5 5 3 6 | 1 5 1 1 | 8 21 | (+) 1465 | -0.002977 |
| 4 5 6 6 | 1 4 1 1 | 18 20 | (-) 1452 | 0.003004 |
| 1 5 7 6 | 2 4 1 1 | 20 20 | (-) 1454 | 0.003625 |
| 1 5 7 6 | 5 4 1 1 | 23 20 | (-) 1457 | -0.002570 |
| 1 5 7 6 | 1 5 1 1 | 19 21 | (-) 1476 | -0.002557 |
| 4 1 5 1 | 1 5 2 3 | 9 15 | (+) 1717 | -0.005362 |
| 8 2 1 2 | 1 2 1 1 | 1 17 | (+) 1735 | -0.004160 |
| 8 5 1 5 | 1 1 1 2 | 1 26 | (+) 1852 | -0.002890 |
| 8 5 1 5 | 1 1 2 2 | 2 26 | (+) 1853 | 0.002610 |
| 8 5 1 5 | 1 1 2 2 | 2 26 | (-) 1853 | -0.006599 |
| 8 5 1 5 | 1 2 3 2 | 3 27 | (-) 1867 | -0.004793 |
| 8 5 1 5 | 1 6 3 2 | 3 31 | (-) 1919 | 0.002590 |
| 7 5 2 5 | 1 2 1 2 | 4 27 | (-) 1868 | -0.003242 |
| 6 5 3 5 | 1 1 1 2 | 6 26 | (-) 1857 | 0.006342 |
| 6 5 3 5 | 2 1 1 2 | 7 26 | (+) 1858 | -0.005602 |
| 6 5 3 5 | 1 2 1 2 | 6 27 | (-) 1870 | 0.002889 |
| 6 5 3 5 | 2 5 1 2 | 7 30 | (+) 1910 | -0.004743 |
| 6 5 3 5 | 1 6 1 2 | 6 31 | (+) 1922 | -0.002890 |
| 6 5 3 5 | 2 6 1 2 | 7 31 | (+) 1923 | 0.002610 |
| 6 5 3 5 | 2 6 1 2 | 7 31 | (-) 1923 | -0.006599 |
| 4 5 5 5 | 1 1 1 2 | 8 26 | (-) 1859 | 0.005974 |
| 4 5 5 5 | 1 2 2 2 | 9 27 | (-) 1873 | -0.011085 |
| 3 5 6 5 | 1 4 1 1 | 10 23 | (+) 1822 | -0.003067 |
| 3 5 6 5 | 2 6 1 1 | 11 25 | (-) 1849 | -0.002590 |
| 3 5 6 5 | 2 2 1 2 | 11 27 | (+) 1875 | 0.010530 |
| 3 5 6 5 | 2 2 1 2 | 11 27 | (-) 1875 | -0.009083 |
| 3 5 6 5 | 2 6 1 2 | 11 31 | (-) 1927 | 0.005974 |
| 2 5 7 5 | 1 4 1 1 | 12 23 | (+) 1824 | -0.003067 |
| 2 5 7 5 | 2 6 1 2 | 13 31 | (-) 1929 | 0.006342 |
| 8 6 1 6 | 1 2 1 1 | 1 33 | (-) 1943 | -0.009083 |
| 8 6 1 6 | 1 2 3 1 | 3 33 | (-) 1945 | -0.011085 |
| 4 6 5 6 | 1 1 1 1 | 8 32 | (-) 1937 | -0.004793 |
| 4 6 5 6 | 1 1 2 1 | 9 32 | (-) 1938 | -0.003242 |
| 3 6 6 6 | 2 1 1 1 | 11 32 | (-) 1940 | -0.002889 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9975
Printed all single excitations greater than 0.199606
Printed all double excitations greater than 0.002511
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.3452 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5761 %
Double Excitation Contribution (+/-): 0.1321 % / 0.2918 %
||T1||/||T2|| : 15.3257
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 12 | | 0.704793 |
| 3 6 | 1 1 | 10 | | -0.704793 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 4 1 2 3 | 10 3 | (-) 82 | -0.003250 |
| 5 4 1 1 | 6 1 2 3 | 12 3 | (-) 84 | 0.003250 |
| 1 4 5 1 | 1 1 1 3 | 23 3 | (-) 95 | 0.004892 |
| 1 4 5 1 | 3 1 1 3 | 25 3 | (-) 97 | -0.004892 |
| 1 4 5 1 | 2 1 2 3 | 29 3 | (+) 101 | 0.002984 |
| 1 4 5 1 | 2 1 2 3 | 29 3 | (-) 101 | 0.003384 |
| 1 4 5 1 | 4 1 2 3 | 31 3 | (+) 103 | -0.002984 |
| 1 4 5 1 | 4 1 2 3 | 31 3 | (-) 103 | -0.003384 |
| 3 4 7 1 | 2 1 1 3 | 36 3 | (-) 108 | -0.004285 |
| 5 3 1 2 | 2 1 1 1 | 2 4 | (-) 110 | 0.004285 |
| 5 3 1 2 | 6 1 1 1 | 6 4 | (-) 114 | -0.002628 |
| 5 3 1 2 | 2 1 2 1 | 8 4 | (-) 116 | 0.002628 |
| 1 3 5 2 | 2 2 2 1 | 29 5 | (-) 173 | -0.007366 |
| 1 3 5 2 | 4 2 2 1 | 31 5 | (-) 175 | 0.007366 |
| 3 3 7 2 | 1 2 1 1 | 35 5 | (+) 179 | -0.005180 |
| 3 3 7 2 | 1 2 1 1 | 35 5 | (-) 179 | -0.005027 |
| 5 2 1 3 | 1 1 1 1 | 1 6 | (+) 181 | 0.005180 |
| 5 2 1 3 | 1 1 1 1 | 1 6 | (-) 181 | 0.005027 |
| 7 2 3 3 | 2 2 1 1 | 22 7 | (-) 238 | -0.008162 |
| 1 2 5 3 | 2 2 1 1 | 24 7 | (-) 240 | 0.006527 |
| 1 2 5 3 | 1 2 2 1 | 28 7 | (+) 244 | -0.004211 |
| 1 2 5 3 | 1 2 2 1 | 28 7 | (-) 244 | -0.004003 |
| 1 2 5 3 | 3 2 2 1 | 30 7 | (-) 246 | 0.004773 |
| 5 8 1 5 | 6 1 2 1 | 12 8 | (+) 264 | -0.005557 |
| 5 8 1 5 | 6 1 2 1 | 12 8 | (-) 264 | -0.006527 |
| 5 8 1 5 | 2 1 3 1 | 14 8 | (-) 266 | 0.008162 |
| 5 8 1 5 | 6 1 3 1 | 18 8 | (-) 270 | -0.004773 |
| 6 8 2 5 | 2 1 1 1 | 20 8 | (-) 272 | 0.004003 |
| 5 7 1 6 | 2 2 2 1 | 8 11 | (-) 368 | -0.006580 |
| 5 7 1 6 | 4 2 2 1 | 10 11 | (-) 370 | 0.006580 |
| 5 7 1 6 | 2 2 3 1 | 14 11 | (+) 374 | -0.003809 |
| 5 7 1 6 | 2 2 3 1 | 14 11 | (-) 374 | -0.003660 |
| 5 7 1 6 | 4 2 3 1 | 16 11 | (+) 376 | 0.003809 |
| 5 7 1 6 | 4 2 3 1 | 16 11 | (-) 376 | 0.003660 |
| 5 6 1 7 | 1 2 1 1 | 1 13 | (-) 433 | -0.007420 |
| 5 6 1 7 | 3 2 1 1 | 3 13 | (+) 435 | 0.006227 |
| 5 6 1 7 | 3 2 1 1 | 3 13 | (-) 435 | 0.006359 |
| 5 6 1 7 | 1 2 2 1 | 7 13 | (-) 439 | -0.004466 |
| 5 6 1 7 | 3 2 2 1 | 9 13 | (+) 441 | 0.005435 |
| 5 6 1 7 | 3 2 2 1 | 9 13 | (-) 441 | 0.005380 |
| 5 6 1 7 | 6 2 2 1 | 12 13 | (-) 444 | 0.002607 |
| 5 6 1 7 | 2 2 3 1 | 14 13 | (-) 446 | 0.005088 |
| 5 6 1 7 | 4 2 3 1 | 16 13 | (-) 448 | -0.006569 |
| 6 6 2 7 | 1 2 1 1 | 19 13 | (-) 451 | 0.002909 |
| 6 6 2 7 | 2 2 1 1 | 20 13 | (-) 452 | 0.003668 |
| 7 6 3 7 | 2 1 1 1 | 22 12 | (-) 418 | -0.002607 |
| 1 6 5 7 | 2 1 1 1 | 24 12 | (-) 420 | 0.006569 |
| 1 6 5 7 | 4 1 1 1 | 26 12 | (-) 422 | -0.005088 |
| 1 6 5 7 | 2 1 2 1 | 29 12 | (-) 425 | -0.002909 |
| 1 6 5 7 | 5 1 2 1 | 32 12 | (+) 428 | -0.010943 |
| 1 6 5 7 | 5 1 2 1 | 32 12 | (-) 428 | -0.003668 |
| 1 6 5 7 | 5 2 1 1 | 27 13 | (+) 459 | -0.006227 |
| 1 6 5 7 | 5 2 1 1 | 27 13 | (-) 459 | -0.006359 |
| 1 6 5 7 | 2 2 2 1 | 29 13 | (+) 461 | 0.005722 |
| 1 6 5 7 | 2 2 2 1 | 29 13 | (-) 461 | 0.007420 |
| 2 6 6 7 | 1 2 1 1 | 33 13 | (-) 465 | -0.005380 |
| 3 6 7 7 | 1 2 1 1 | 35 13 | (-) 467 | 0.004466 |
| 6 1 1 3 | 1 1 2 1 | 3 8 | (+) 632 | -0.003420 |
| 6 1 1 3 | 1 1 3 1 | 5 8 | (+) 634 | 0.007980 |
| 6 1 1 3 | 1 2 2 1 | 3 9 | (+) 655 | 0.002914 |
| 6 7 1 5 | 2 2 3 2 | 6 16 | (-) 819 | -0.004699 |
| 5 7 2 5 | 1 2 1 2 | 7 16 | (-) 820 | -0.004446 |
| 5 7 2 5 | 3 2 1 2 | 9 16 | (+) 822 | -0.005929 |
| 5 7 2 5 | 4 2 1 2 | 10 16 | (+) 823 | -0.003058 |
| 5 7 2 5 | 4 2 1 2 | 10 16 | (-) 823 | 0.004446 |
| 2 7 5 5 | 2 2 2 2 | 17 16 | (-) 830 | -0.003942 |
| 1 7 6 5 | 1 2 1 2 | 18 16 | (-) 831 | -0.003725 |
| 1 7 6 5 | 2 2 1 2 | 19 16 | (+) 832 | -0.005517 |
| 1 7 6 5 | 2 2 1 2 | 19 16 | (-) 832 | 0.003713 |
| 1 7 6 5 | 4 2 1 2 | 21 16 | (-) 834 | -0.003942 |
| 6 8 1 6 | 1 1 3 1 | 5 17 | (-) 841 | -0.003308 |
| 6 5 1 7 | 2 2 3 1 | 6 19 | (-) 888 | 0.002699 |
| 5 5 2 7 | 1 2 1 1 | 7 19 | (-) 889 | 0.003523 |
| 5 5 2 7 | 2 2 1 1 | 8 19 | (-) 890 | -0.003007 |
| 5 5 2 7 | 4 2 1 1 | 10 19 | (-) 892 | -0.003523 |
| 5 5 2 7 | 3 3 1 1 | 9 20 | (+) 914 | -0.002881 |
| 5 5 2 7 | 3 6 1 1 | 9 23 | (+) 983 | -0.002881 |
| 1 5 6 7 | 1 1 1 1 | 18 18 | (-) 877 | 0.002730 |
| 1 5 6 7 | 2 1 1 1 | 19 18 | (+) 878 | 0.004078 |
| 1 5 6 7 | 1 2 1 1 | 18 19 | (+) 900 | -0.003647 |
| 1 5 6 7 | 2 2 1 1 | 19 19 | (+) 901 | 0.006075 |
| 1 5 6 7 | 2 2 1 1 | 19 19 | (-) 901 | -0.004581 |
| 7 1 1 2 | 1 3 2 1 | 3 9 | (+) 1184 | 0.003420 |
| 7 1 1 2 | 1 3 3 1 | 5 9 | (+) 1186 | -0.007980 |
| 7 1 1 2 | 1 4 2 1 | 3 10 | (+) 1207 | -0.002914 |
| 7 6 1 5 | 1 2 3 2 | 5 16 | (+) 1347 | -0.003001 |
| 7 6 1 5 | 2 2 3 2 | 6 16 | (-) 1348 | 0.004699 |
| 5 6 3 5 | 1 2 1 2 | 8 16 | (+) 1350 | 0.005929 |
| 5 6 3 5 | 2 2 1 2 | 9 16 | (+) 1351 | -0.003058 |
| 5 6 3 5 | 2 2 1 2 | 9 16 | (-) 1351 | 0.004446 |
| 5 6 3 5 | 5 2 1 2 | 12 16 | (-) 1354 | 0.004446 |
| 3 6 5 5 | 2 2 2 2 | 17 16 | (-) 1359 | 0.003725 |
| 4 6 6 5 | 1 2 1 2 | 18 16 | (+) 1360 | 0.005517 |
| 4 6 6 5 | 1 2 1 2 | 18 16 | (-) 1360 | -0.003713 |
| 1 6 7 5 | 2 2 1 2 | 20 16 | (-) 1362 | -0.003942 |
| 1 6 7 5 | 5 2 1 2 | 23 16 | (-) 1365 | 0.003942 |
| 7 5 1 6 | 1 1 3 1 | 5 17 | (-) 1370 | 0.003308 |
| 7 5 1 6 | 2 4 3 1 | 6 20 | (-) 1440 | -0.002699 |
| 8 5 2 6 | 1 4 1 1 | 7 20 | (-) 1441 | 0.003007 |
| 5 5 3 6 | 1 2 1 1 | 8 18 | (+) 1396 | 0.002881 |
| 5 5 3 6 | 2 4 1 1 | 9 20 | (-) 1443 | -0.003523 |
| 5 5 3 6 | 5 4 1 1 | 12 20 | (-) 1446 | -0.003523 |
| 5 5 3 6 | 1 5 1 1 | 8 21 | (+) 1465 | -0.002881 |
| 3 5 5 6 | 2 3 2 1 | 17 19 | (-) 1428 | -0.002730 |
| 4 5 6 6 | 1 4 1 1 | 18 20 | (-) 1452 | 0.004581 |
| 4 1 5 1 | 1 5 2 3 | 9 15 | (+) 1717 | -0.005557 |
| 8 2 1 2 | 1 2 1 1 | 1 17 | (+) 1735 | -0.004211 |
| 8 5 1 5 | 1 1 1 2 | 1 26 | (+) 1852 | 0.002929 |
| 8 5 1 5 | 1 1 2 2 | 2 26 | (+) 1853 | -0.002643 |
| 8 5 1 5 | 1 1 2 2 | 2 26 | (-) 1853 | 0.006681 |
| 8 5 1 5 | 1 2 3 2 | 3 27 | (-) 1867 | 0.004861 |
| 8 5 1 5 | 1 6 3 2 | 3 31 | (-) 1919 | 0.002607 |
| 7 5 2 5 | 1 2 1 2 | 4 27 | (-) 1868 | 0.003277 |
| 6 5 3 5 | 1 1 1 2 | 6 26 | (-) 1857 | -0.007531 |
| 6 5 3 5 | 2 1 1 2 | 7 26 | (+) 1858 | 0.005722 |
| 6 5 3 5 | 1 2 1 2 | 6 27 | (-) 1870 | -0.002909 |
| 6 5 3 5 | 2 5 1 2 | 7 30 | (+) 1910 | 0.005435 |
| 6 5 3 5 | 1 6 1 2 | 6 31 | (+) 1922 | -0.002929 |
| 6 5 3 5 | 2 6 1 2 | 7 31 | (+) 1923 | 0.002643 |
| 6 5 3 5 | 2 6 1 2 | 7 31 | (-) 1923 | -0.006681 |
| 4 5 5 5 | 1 1 1 2 | 8 26 | (-) 1859 | -0.006049 |
| 4 5 5 5 | 1 2 2 2 | 9 27 | (-) 1873 | 0.011344 |
| 3 5 6 5 | 1 4 1 1 | 10 23 | (+) 1822 | -0.003058 |
| 3 5 6 5 | 2 6 1 1 | 11 25 | (-) 1849 | 0.002607 |
| 3 5 6 5 | 2 2 1 2 | 11 27 | (+) 1875 | -0.010943 |
| 3 5 6 5 | 2 2 1 2 | 11 27 | (-) 1875 | 0.009325 |
| 3 5 6 5 | 2 6 1 2 | 11 31 | (-) 1927 | 0.006049 |
| 2 5 7 5 | 1 4 1 1 | 12 23 | (+) 1824 | 0.003058 |
| 2 5 7 5 | 2 6 1 2 | 13 31 | (-) 1929 | 0.007531 |
| 8 6 1 6 | 1 2 1 1 | 1 33 | (-) 1943 | -0.009325 |
| 8 6 1 6 | 1 2 3 1 | 3 33 | (-) 1945 | -0.011344 |
| 4 6 5 6 | 1 1 1 1 | 8 32 | (-) 1937 | -0.004861 |
| 4 6 5 6 | 1 1 2 1 | 9 32 | (-) 1938 | -0.003277 |
| 3 6 6 6 | 2 1 1 1 | 11 32 | (-) 1940 | -0.002909 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9985
Printed all single excitations greater than 0.199576
Printed all double excitations greater than 0.002604
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 59.9907 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1287 %
Double Excitation Contribution (+/-): 0.2485 % / 0.6228 %
||T1||/||T2|| : 10.6661
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 6 | | 0.702544 |
| 7 2 | 1 1 | 4 | | 0.702544 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 4 1 3 3 | 16 3 | (-) 88 | 0.005403 |
| 5 4 1 1 | 6 1 3 3 | 18 3 | (-) 90 | 0.005403 |
| 1 4 5 1 | 1 1 1 3 | 23 3 | (-) 95 | -0.004461 |
| 1 4 5 1 | 3 1 1 3 | 25 3 | (-) 97 | -0.004461 |
| 1 4 5 1 | 2 1 2 3 | 29 3 | (-) 101 | -0.007365 |
| 1 4 5 1 | 4 1 2 3 | 31 3 | (-) 103 | -0.007365 |
| 5 3 1 2 | 6 1 1 1 | 6 4 | (-) 114 | 0.006122 |
| 5 3 1 2 | 2 1 2 1 | 8 4 | (-) 116 | 0.006122 |
| 7 3 3 2 | 2 2 1 1 | 22 5 | (-) 166 | 0.004271 |
| 1 3 5 2 | 2 2 1 1 | 24 5 | (-) 168 | 0.004271 |
| 1 3 5 2 | 2 2 2 1 | 29 5 | (-) 173 | 0.007007 |
| 1 3 5 2 | 4 2 2 1 | 31 5 | (-) 175 | 0.007007 |
| 3 3 7 2 | 1 2 1 1 | 35 5 | (+) 179 | 0.014001 |
| 3 3 7 2 | 1 2 1 1 | 35 5 | (-) 179 | 0.012895 |
| 5 2 1 3 | 1 1 1 1 | 1 6 | (+) 181 | 0.014001 |
| 5 2 1 3 | 1 1 1 1 | 1 6 | (-) 181 | 0.012895 |
| 7 2 3 3 | 2 2 1 1 | 22 7 | (-) 238 | 0.006795 |
| 1 2 5 3 | 2 2 1 1 | 24 7 | (-) 240 | 0.007394 |
| 1 2 5 3 | 1 2 2 1 | 28 7 | (-) 244 | 0.013685 |
| 1 2 5 3 | 3 2 2 1 | 30 7 | (-) 246 | 0.010992 |
| 5 8 1 5 | 6 1 2 1 | 12 8 | (+) 264 | 0.013114 |
| 5 8 1 5 | 6 1 2 1 | 12 8 | (-) 264 | 0.007394 |
| 5 8 1 5 | 2 1 3 1 | 14 8 | (-) 266 | 0.006795 |
| 5 8 1 5 | 6 1 3 1 | 18 8 | (-) 270 | 0.010992 |
| 6 8 2 5 | 2 1 1 1 | 20 8 | (-) 272 | 0.013685 |
| 5 7 1 6 | 2 2 2 1 | 8 11 | (-) 368 | 0.005397 |
| 5 7 1 6 | 4 2 2 1 | 10 11 | (-) 370 | 0.005397 |
| 5 7 1 6 | 2 2 3 1 | 14 11 | (+) 374 | 0.010036 |
| 5 7 1 6 | 2 2 3 1 | 14 11 | (-) 374 | 0.012256 |
| 5 7 1 6 | 4 2 3 1 | 16 11 | (+) 376 | 0.010036 |
| 5 7 1 6 | 4 2 3 1 | 16 11 | (-) 376 | 0.012256 |
| 5 6 1 7 | 1 2 1 1 | 1 13 | (-) 433 | 0.006243 |
| 5 6 1 7 | 3 2 1 1 | 3 13 | (+) 435 | 0.005370 |
| 5 6 1 7 | 3 2 1 1 | 3 13 | (-) 435 | 0.006952 |
| 5 6 1 7 | 1 2 2 1 | 7 13 | (-) 439 | 0.012043 |
| 5 6 1 7 | 3 2 2 1 | 9 13 | (+) 441 | 0.009412 |
| 5 6 1 7 | 3 2 2 1 | 9 13 | (-) 441 | 0.010271 |
| 5 6 1 7 | 2 2 3 1 | 14 13 | (-) 446 | -0.004546 |
| 5 6 1 7 | 4 2 3 1 | 16 13 | (+) 448 | -0.004255 |
| 5 6 1 7 | 4 2 3 1 | 16 13 | (-) 448 | -0.004730 |
| 6 6 2 7 | 2 2 1 1 | 20 13 | (-) 452 | -0.014757 |
| 7 6 3 7 | 2 2 1 1 | 22 13 | (-) 454 | -0.017765 |
| 1 6 5 7 | 2 1 1 1 | 24 12 | (-) 420 | -0.004730 |
| 1 6 5 7 | 4 1 1 1 | 26 12 | (-) 422 | -0.004546 |
| 1 6 5 7 | 3 1 2 1 | 30 12 | (-) 426 | -0.017765 |
| 1 6 5 7 | 5 1 2 1 | 32 12 | (+) 428 | -0.014079 |
| 1 6 5 7 | 5 1 2 1 | 32 12 | (-) 428 | -0.014757 |
| 1 6 5 7 | 5 2 1 1 | 27 13 | (+) 459 | 0.005370 |
| 1 6 5 7 | 5 2 1 1 | 27 13 | (-) 459 | 0.006952 |
| 1 6 5 7 | 2 2 2 1 | 29 13 | (+) 461 | 0.005925 |
| 1 6 5 7 | 2 2 2 1 | 29 13 | (-) 461 | 0.006243 |
| 2 6 6 7 | 1 2 1 1 | 33 13 | (-) 465 | 0.010271 |
| 3 6 7 7 | 1 2 1 1 | 35 13 | (-) 467 | 0.012043 |
| 5 3 2 1 | 1 1 1 2 | 7 3 | (-) 521 | -0.005883 |
| 5 3 2 1 | 4 1 1 2 | 10 3 | (-) 524 | 0.004763 |
| 2 3 5 1 | 2 1 2 2 | 17 3 | (-) 531 | -0.003947 |
| 1 3 6 1 | 1 1 1 2 | 18 3 | (-) 532 | -0.003790 |
| 1 3 6 1 | 2 1 1 2 | 19 3 | (-) 533 | 0.004543 |
| 1 3 6 1 | 4 1 1 2 | 21 3 | (-) 535 | -0.004010 |
| 2 4 5 2 | 2 1 1 1 | 15 7 | (+) 621 | -0.004426 |
| 6 1 1 3 | 1 1 3 1 | 5 8 | (+) 634 | -0.007498 |
| 5 1 2 3 | 4 2 1 1 | 10 9 | (-) 662 | -0.003803 |
| 5 7 2 5 | 3 2 1 2 | 9 16 | (+) 822 | -0.005697 |
| 2 5 5 7 | 2 3 1 1 | 15 20 | (-) 920 | 0.003788 |
| 5 2 3 1 | 2 1 1 2 | 9 3 | (-) 1052 | -0.004763 |
| 5 2 3 1 | 5 1 1 2 | 12 3 | (-) 1055 | -0.005883 |
| 3 2 5 1 | 2 1 2 2 | 17 3 | (-) 1060 | -0.003790 |
| 4 2 6 1 | 1 1 1 2 | 18 3 | (-) 1061 | 0.004543 |
| 1 2 7 1 | 2 1 1 2 | 20 3 | (-) 1063 | 0.004010 |
| 1 2 7 1 | 5 1 1 2 | 23 3 | (-) 1066 | -0.003947 |
| 7 1 1 2 | 1 3 3 1 | 5 9 | (+) 1186 | -0.007498 |
| 5 1 3 2 | 2 4 1 1 | 9 10 | (+) 1213 | -0.004315 |
| 5 1 3 2 | 2 4 1 1 | 9 10 | (-) 1213 | 0.003803 |
| 3 1 5 2 | 2 2 1 1 | 15 8 | (+) 1173 | -0.004426 |
| 5 6 3 5 | 1 2 1 2 | 8 16 | (+) 1350 | -0.005697 |
| 3 5 5 6 | 2 5 1 1 | 15 21 | (-) 1472 | -0.003788 |
| 8 1 1 1 | 1 1 1 3 | 1 11 | (-) 1657 | -0.007302 |
| 7 1 2 1 | 1 5 1 2 | 4 10 | (-) 1647 | 0.009726 |
| 7 1 2 1 | 1 5 1 3 | 4 15 | (+) 1712 | -0.004707 |
| 7 1 2 1 | 1 5 1 3 | 4 15 | (-) 1712 | 0.007132 |
| 7 1 2 1 | 2 5 1 3 | 5 15 | (-) 1713 | -0.003942 |
| 6 1 3 1 | 2 4 1 2 | 7 9 | (+) 1637 | 0.003871 |
| 6 1 3 1 | 1 5 1 2 | 6 10 | (-) 1649 | 0.007945 |
| 6 1 3 1 | 2 1 1 3 | 7 11 | (-) 1663 | -0.012881 |
| 4 1 5 1 | 1 1 2 3 | 9 11 | (-) 1665 | -0.009810 |
| 4 1 5 1 | 1 5 2 3 | 9 15 | (+) 1717 | -0.013114 |
| 4 1 5 1 | 1 5 2 3 | 9 15 | (-) 1717 | 0.007945 |
| 3 1 6 1 | 2 5 1 3 | 11 15 | (-) 1719 | 0.009726 |
| 2 1 7 1 | 1 4 1 2 | 12 9 | (+) 1642 | -0.004707 |
| 2 1 7 1 | 1 4 1 2 | 12 9 | (-) 1642 | 0.007132 |
| 2 1 7 1 | 2 4 1 2 | 13 9 | (-) 1643 | -0.003942 |
| 2 1 7 1 | 1 4 1 3 | 12 14 | (+) 1707 | 0.003871 |
| 8 2 1 2 | 1 2 1 1 | 1 17 | (-) 1735 | -0.012881 |
| 6 2 3 2 | 1 1 1 1 | 6 16 | (-) 1727 | -0.007302 |
| 2 2 7 2 | 1 1 1 1 | 12 16 | (-) 1733 | -0.009810 |
| 6 5 3 5 | 1 1 1 2 | 6 26 | (+) 1857 | 0.004255 |
| 6 5 3 5 | 2 1 1 2 | 7 26 | (+) 1858 | -0.005925 |
| 6 5 3 5 | 2 5 1 2 | 7 30 | (+) 1910 | -0.009412 |
| 3 5 6 5 | 2 2 1 2 | 11 27 | (+) 1875 | 0.014079 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9971
Printed all single excitations greater than 0.199127
Printed all double excitations greater than 0.003734
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 35
Number of t2 amplitudes : 2582
Total number of amplitudes in ccsd : 2617
Iter. 1: Coupled cluster RSTAR energy : -197.3647471751460500
Iter. 1: Coupled cluster CCSD energy : -197.3682492828565671
Iter. 2: Coupled cluster CCSD energy : -197.3712646934165207
Iter. 3: Coupled cluster CCSD energy : -197.3712896108050643
Iter. 4: Coupled cluster CCSD energy : -197.3713059225334234
Iter. 5: Coupled cluster CCSD energy : -197.3713064203195700
Iter. 6: Coupled cluster CCSD energy : -197.3713057694593829
Iter. 7: Coupled cluster CCSD energy : -197.3713057548842755
Iter. 8: Coupled cluster CCSD energy : -197.3713057455979936
CCSD energy converged to within 0.10D-07 is -197.371305745598
Final 2-norm of the CC vector function: 3.38105782D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -197.0242133406
Total RSTAR energy: -197.3647471751
Total CCSD energy: -197.3713057456
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+---------------------------+
! CCSD Excitation Energies !
+---------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2617
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.3220810875 35.9756564290
2 1.4662001024 39.8973343137
3 1.6283125104 44.3086373333
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -196.049224658086047
@@ 1 2 -195.905105643247850
@@ 1 3 -195.742993235239254
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 35.9757 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7113 %
Double Excitation Contribution : 1.2887 %
||T1||/||T2|| : 8.7520
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 32 | | 0.699804 |
| 7 7 | 1 1 | 34 | | -0.699804 |
+-----------------------------------------------------------------------------+
| 6 6 6 6 | 1 1 1 1 | 32 32 | 528 | 0.025991 |
| 7 7 7 7 | 1 1 1 1 | 34 34 | 595 | -0.025991 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9904
Printed all single excitations greater than 0.198707
Printed all double excitations greater than 0.022704
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 39.8973 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6450 %
Double Excitation Contribution : 2.3550 %
||T1||/||T2|| : 6.4391
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 | | 0.281282 |
| 5 5 | 1 2 | 26 | | -0.434185 |
| 6 6 | 1 1 | 32 | | 0.579795 |
| 7 7 | 1 1 | 34 | | 0.579795 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | -0.033171 |
| 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | -0.033171 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9706
Printed all single excitations greater than 0.197631
Printed all double excitations greater than 0.030692
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 44.3086 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1211 %
Double Excitation Contribution : 4.8789 %
||T1||/||T2|| : 4.4155
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 | | -0.196509 |
| 2 2 | 1 1 | 16 | | 0.247400 |
| 3 3 | 1 1 | 18 | | 0.247400 |
| 5 5 | 1 2 | 26 | | 0.784855 |
| 6 6 | 1 1 | 32 | | 0.292268 |
| 7 7 | 1 1 | 34 | | 0.292268 |
+-----------------------------------------------------------------------------+
| 6 5 6 5 | 1 1 1 2 | 32 26 | 522 | 0.049334 |
| 7 5 7 5 | 1 1 1 2 | 34 26 | 587 | 0.049334 |
| 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | 0.083420 |
| 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | 0.083420 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.195060
Printed all double excitations greater than 0.044177
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 5199
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.2052815800 32.7973801541
2 1.2695153599 34.5452702186
3 1.5107447763 41.1094565500
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -196.166024165615767
@@ 1 2 -196.101790385700497
@@ 1 3 -195.860560969337200
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 32.7974 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.7001 %
Double Excitation Contribution (+/-): 0.1230 % / 0.1769 %
||T1||/||T2|| : 18.2330
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 32 | | 0.674896 |
| 7 7 | 1 1 | 34 | | 0.674896 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 34 32 | (+) 593 | 0.014272 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9546
Printed all single excitations greater than 0.199700
Printed all double excitations greater than 0.010953
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 34.5453 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6000 %
Double Excitation Contribution (+/-): 0.0994 % / 0.3006 %
||T1||/||T2|| : 15.7797
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 32 | | -0.697956 |
| 7 7 | 1 1 | 34 | | 0.697956 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 34 32 | (-) 593 | -0.018502 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9872
Printed all single excitations greater than 0.199600
Printed all double excitations greater than 0.012649
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 41.1095 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1858 %
Double Excitation Contribution (+/-): 0.1895 % / 0.6247 %
||T1||/||T2|| : 11.0374
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 | | -0.508794 |
| 5 5 | 1 2 | 26 | | 0.819596 |
+-----------------------------------------------------------------------------+
| 6 5 6 5 | 1 1 1 2 | 32 26 | (-) 522 | 0.022151 |
| 7 5 7 5 | 1 1 1 2 | 34 26 | (-) 587 | 0.022151 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9652
Printed all single excitations greater than 0.199184
Printed all double excitations greater than 0.018046
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2254
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7504501085 20.4207862323
2 1.6850908659 45.8536549819
3 1.7737915148 48.2673224182
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -196.620855637115653
@@ 2 2 -195.686214879653420
@@ 2 3 -195.597514230776994
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.4208 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6359 %
Double Excitation Contribution : 2.3641 %
||T1||/||T2|| : 6.4265
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 17 | | 0.986379 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 1 1 1 2 | 1 26 | 576 | -0.033640 |
| 1 5 2 5 | 5 1 1 2 | 11 26 | 586 | 0.056537 |
| 5 5 6 5 | 3 6 1 1 | 19 25 | 571 | -0.033848 |
| 5 5 6 5 | 1 1 1 2 | 17 26 | 592 | 0.062812 |
| 5 5 6 5 | 3 1 1 2 | 19 26 | 594 | 0.049895 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9924
Printed all single excitations greater than 0.197622
Printed all double excitations greater than 0.030751
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 45.8537 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8008 %
Double Excitation Contribution : 2.1992 %
||T1||/||T2|| : 6.6686
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 | | 0.958636 |
| 5 6 | 2 1 | 18 | | 0.204350 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 3 3 2 | 6 8 | 167 | 0.032711 |
| 6 1 5 1 | 2 2 1 2 | 14 7 | 152 | 0.044822 |
| 6 1 1 5 | 2 3 1 1 | 2 25 | 1658 | 0.045268 |
| 6 1 1 5 | 1 4 1 1 | 1 26 | 1680 | 0.033628 |
| 2 1 5 5 | 2 3 2 1 | 17 25 | 1673 | 0.032339 |
| 1 1 6 5 | 5 3 1 1 | 22 25 | 1678 | 0.033562 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9845
Printed all single excitations greater than 0.197789
Printed all double excitations greater than 0.029660
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 48.2673 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9645 %
Double Excitation Contribution : 2.0355 %
||T1||/||T2|| : 6.9374
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 | | -0.235331 |
| 5 6 | 2 1 | 18 | | 0.932648 |
+-----------------------------------------------------------------------------+
| 5 5 6 5 | 1 1 1 2 | 17 26 | 592 | 0.042270 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9628
Printed all single excitations greater than 0.197954
Printed all double excitations greater than 0.028534
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 4485
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7146605013 19.4469014807
2 1.6457714015 44.7837179276
3 1.7094286300 46.5159192311
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -196.656645244292235
@@ 2 2 -195.725534344113640
@@ 2 3 -195.661877115573958
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.4469 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3129 %
Double Excitation Contribution (+/-): 0.1758 % / 0.5113 %
||T1||/||T2|| : 12.0221
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 17 | | 0.992626 |
+-----------------------------------------------------------------------------+
| 5 5 6 5 | 1 1 1 2 | 17 26 | (-) 592 | -0.031010 |
| 5 5 6 5 | 3 1 1 2 | 19 26 | (+) 594 | 0.021554 |
| 5 5 6 5 | 3 1 1 2 | 19 26 | (-) 594 | -0.025170 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9937
Printed all single excitations greater than 0.199312
Printed all double excitations greater than 0.016579
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 44.7837 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4055 %
Double Excitation Contribution (+/-): 0.1184 % / 0.4761 %
||T1||/||T2|| : 12.9304
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 | | 0.921891 |
| 5 6 | 2 1 | 18 | | -0.316173 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 3 3 2 | 6 8 | (-) 167 | -0.015811 |
| 6 1 1 5 | 2 3 1 1 | 2 25 | (-) 1658 | -0.017900 |
| 6 1 1 5 | 1 4 1 1 | 1 26 | (-) 1680 | -0.015753 |
| 2 1 5 5 | 2 3 2 1 | 17 25 | (-) 1673 | -0.015707 |
| 1 1 6 5 | 5 3 1 1 | 22 25 | (-) 1678 | -0.015906 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9753
Printed all single excitations greater than 0.199405
Printed all double excitations greater than 0.015421
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 46.5159 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3622 %
Double Excitation Contribution (+/-): 0.1442 % / 0.4935 %
||T1||/||T2|| : 12.4818
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 | | 0.317749 |
| 5 6 | 2 1 | 18 | | 0.932595 |
+-----------------------------------------------------------------------------+
| 1 1 6 5 | 1 2 1 2 | 18 29 | (-) 1766 | 0.017631 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.199361
Printed all double excitations greater than 0.015972
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2254
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7504501085 20.4207862323
2 1.6850908659 45.8536549819
3 1.7737915148 48.2673224182
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -196.620855637115682
@@ 3 2 -195.686214879653448
@@ 3 3 -195.597514230776966
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.4208 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6359 %
Double Excitation Contribution : 2.3641 %
||T1||/||T2|| : 6.4265
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 18 | | 0.986379 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 3 3 2 | 6 28 | 627 | 0.049895 |
| 1 5 3 5 | 1 2 1 2 | 8 27 | 606 | -0.033848 |
| 1 5 3 5 | 1 3 1 2 | 8 28 | 629 | 0.062812 |
| 7 5 5 5 | 1 2 2 2 | 15 27 | 613 | -0.033640 |
| 5 5 7 5 | 6 2 1 2 | 23 27 | 621 | 0.056537 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9924
Printed all single excitations greater than 0.197622
Printed all double excitations greater than 0.030751
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 45.8537 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8008 %
Double Excitation Contribution : 2.1992 %
||T1||/||T2|| : 6.6686
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 | | 0.958636 |
| 5 7 | 2 1 | 19 | | 0.204350 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 3 3 2 | 6 8 | 167 | 0.032711 |
| 7 1 5 1 | 2 2 1 2 | 14 7 | 152 | 0.044822 |
| 7 1 1 5 | 2 3 1 1 | 2 25 | 1658 | 0.045268 |
| 7 1 1 5 | 1 4 1 1 | 1 26 | 1680 | 0.033562 |
| 3 1 5 5 | 2 3 2 1 | 17 25 | 1673 | 0.032339 |
| 1 1 7 5 | 4 3 1 1 | 22 25 | 1678 | 0.033628 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9845
Printed all single excitations greater than 0.197789
Printed all double excitations greater than 0.029660
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 48.2673 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9645 %
Double Excitation Contribution : 2.0355 %
||T1||/||T2|| : 6.9374
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 | | -0.235331 |
| 5 7 | 2 1 | 19 | | 0.932648 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 1 3 1 2 | 8 28 | 629 | 0.042270 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9628
Printed all single excitations greater than 0.197954
Printed all double excitations greater than 0.028534
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 4485
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7146605013 19.4469014807
2 1.6457714015 44.7837179276
3 1.7094286300 46.5159192311
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -196.656645244292235
@@ 3 2 -195.725534344113640
@@ 3 3 -195.661877115573958
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.4469 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3129 %
Double Excitation Contribution (+/-): 0.1758 % / 0.5113 %
||T1||/||T2|| : 12.0221
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 18 | | 0.992626 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 3 3 2 | 6 28 | (-) 627 | -0.025170 |
| 1 5 3 5 | 1 3 1 2 | 8 28 | (-) 629 | -0.031010 |
| 7 5 6 6 | 1 5 1 1 | 10 21 | (+) 1075 | -0.021554 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9937
Printed all single excitations greater than 0.199312
Printed all double excitations greater than 0.016579
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 44.7837 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4055 %
Double Excitation Contribution (+/-): 0.1184 % / 0.4761 %
||T1||/||T2|| : 12.9304
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 | | 0.921891 |
| 5 7 | 2 1 | 19 | | -0.316173 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 3 3 2 | 6 8 | (-) 167 | -0.015811 |
| 7 1 1 5 | 2 3 1 1 | 2 25 | (-) 1658 | -0.017900 |
| 7 1 1 5 | 1 4 1 1 | 1 26 | (-) 1680 | -0.015906 |
| 3 1 5 5 | 2 3 2 1 | 17 25 | (-) 1673 | -0.015707 |
| 1 1 7 5 | 4 3 1 1 | 22 25 | (-) 1678 | -0.015753 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9753
Printed all single excitations greater than 0.199405
Printed all double excitations greater than 0.015421
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 46.5159 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3622 %
Double Excitation Contribution (+/-): 0.1442 % / 0.4935 %
||T1||/||T2|| : 12.4818
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 | | 0.317749 |
| 5 7 | 2 1 | 19 | | 0.932595 |
+-----------------------------------------------------------------------------+
| 5 1 3 5 | 1 4 1 2 | 8 31 | (-) 1802 | 0.017631 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.199361
Printed all double excitations greater than 0.015972
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1994
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.3095678356 35.6351535237
2 1.3220806915 35.9756456530
3 1.8214388291 49.5638717944
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -196.061737909993070
@@ 4 2 -196.049225054096041
@@ 4 3 -195.549866916467408
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 35.6352 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6169 %
Double Excitation Contribution : 1.3831 %
||T1||/||T2|| : 8.4441
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 12 | | -0.698036 |
| 7 6 | 1 1 | 10 | | 0.698036 |
+-----------------------------------------------------------------------------+
| 7 2 5 1 | 1 2 2 3 | 15 6 | 130 | -0.010391 |
| 8 2 6 1 | 1 1 1 3 | 17 5 | 109 | -0.006506 |
| 8 2 6 1 | 1 2 1 3 | 17 6 | 132 | -0.005328 |
| 5 2 7 1 | 2 2 1 3 | 19 6 | 134 | -0.005093 |
| 7 1 5 2 | 1 1 2 1 | 15 7 | 153 | -0.009664 |
| 7 1 5 2 | 1 2 2 1 | 15 8 | 176 | 0.004990 |
| 7 1 5 2 | 1 4 2 1 | 15 10 | 222 | 0.009664 |
| 8 1 6 2 | 1 1 1 1 | 17 7 | 155 | -0.005241 |
| 8 1 6 2 | 1 4 1 1 | 17 10 | 224 | 0.005241 |
| 5 1 7 2 | 2 1 1 1 | 19 7 | 157 | -0.006843 |
| 5 1 7 2 | 2 4 1 1 | 19 10 | 226 | 0.006843 |
| 3 6 1 5 | 2 1 3 2 | 6 15 | 328 | 0.010391 |
| 4 6 2 5 | 1 1 1 2 | 7 15 | 329 | -0.004990 |
| 1 6 3 5 | 2 1 1 2 | 9 15 | 331 | 0.009664 |
| 1 6 3 5 | 5 1 1 2 | 12 15 | 334 | 0.009664 |
| 8 6 6 5 | 1 1 1 2 | 17 15 | 339 | 0.010733 |
| 5 6 7 5 | 3 1 1 2 | 20 15 | 342 | -0.011484 |
| 5 6 7 5 | 6 1 1 2 | 23 15 | 345 | 0.011484 |
| 3 5 1 6 | 1 2 3 1 | 5 18 | 396 | 0.006506 |
| 3 5 1 6 | 2 2 3 1 | 6 18 | 397 | 0.005328 |
| 3 5 1 6 | 2 4 3 1 | 6 20 | 443 | 0.005093 |
| 1 5 3 6 | 2 2 1 1 | 9 18 | 400 | 0.005241 |
| 1 5 3 6 | 5 2 1 1 | 12 18 | 403 | 0.005241 |
| 1 5 3 6 | 2 4 1 1 | 9 20 | 446 | 0.006843 |
| 1 5 3 6 | 5 4 1 1 | 12 20 | 449 | 0.006843 |
| 7 5 5 6 | 1 1 2 1 | 15 17 | 383 | -0.011484 |
| 7 5 5 6 | 1 2 2 1 | 15 18 | 406 | -0.010733 |
| 7 5 5 6 | 1 5 2 1 | 15 21 | 475 | -0.011484 |
| 8 5 6 6 | 1 1 1 1 | 17 17 | 385 | -0.007045 |
| 8 5 6 6 | 1 5 1 1 | 17 21 | 477 | -0.007045 |
| 5 5 7 6 | 2 1 1 1 | 19 17 | 387 | -0.008146 |
| 5 5 7 6 | 3 2 1 1 | 20 18 | 411 | -0.007045 |
| 5 5 7 6 | 6 2 1 1 | 23 18 | 414 | 0.007045 |
| 5 5 7 6 | 3 4 1 1 | 20 20 | 457 | -0.008146 |
| 5 5 7 6 | 6 4 1 1 | 23 20 | 460 | 0.008146 |
| 5 5 7 6 | 2 5 1 1 | 19 21 | 479 | -0.008146 |
| 4 1 1 1 | 1 1 2 2 | 2 6 | 596 | -0.005992 |
| 3 1 2 1 | 1 1 1 2 | 4 6 | 598 | 0.005992 |
| 8 1 5 1 | 1 1 2 3 | 9 11 | 668 | -0.006268 |
| 7 1 6 1 | 2 3 1 2 | 11 8 | 631 | -0.005848 |
| 6 1 7 1 | 2 3 1 2 | 13 8 | 633 | 0.005848 |
| 6 2 7 2 | 1 1 1 1 | 12 16 | 736 | 0.006268 |
| 4 5 1 5 | 1 6 2 1 | 2 25 | 843 | 0.007504 |
| 4 5 1 5 | 1 1 1 2 | 1 26 | 855 | -0.007983 |
| 4 5 1 5 | 1 1 2 2 | 2 26 | 856 | 0.011189 |
| 4 5 1 5 | 1 1 3 2 | 3 26 | 857 | 0.005848 |
| 4 5 1 5 | 1 2 3 2 | 3 27 | 870 | 0.013495 |
| 4 5 1 5 | 1 6 3 2 | 3 31 | 922 | 0.005992 |
| 3 5 2 5 | 2 2 1 2 | 5 27 | 872 | 0.004891 |
| 2 5 3 5 | 1 1 1 2 | 6 26 | 860 | -0.014273 |
| 2 5 3 5 | 1 2 1 2 | 6 27 | 873 | -0.007504 |
| 2 5 3 5 | 1 6 1 2 | 6 31 | 925 | 0.007983 |
| 2 5 3 5 | 2 6 1 2 | 7 31 | 926 | -0.011189 |
| 8 5 5 5 | 1 1 1 2 | 8 26 | 862 | -0.010677 |
| 8 5 5 5 | 1 2 2 2 | 9 27 | 876 | 0.022643 |
| 8 5 5 5 | 1 6 1 2 | 8 31 | 927 | 0.005848 |
| 7 5 6 5 | 2 6 1 1 | 11 25 | 852 | 0.005992 |
| 7 5 6 5 | 2 2 1 2 | 11 27 | 878 | 0.022643 |
| 7 5 6 5 | 2 6 1 2 | 11 31 | 930 | 0.010677 |
| 6 5 7 5 | 2 5 1 1 | 13 24 | 841 | -0.007504 |
| 6 5 7 5 | 2 6 1 2 | 13 31 | 932 | 0.014273 |
| 4 6 1 6 | 1 2 1 1 | 1 33 | 946 | -0.022643 |
| 4 6 1 6 | 1 2 3 1 | 3 33 | 948 | -0.022643 |
| 8 6 5 6 | 1 1 1 1 | 8 32 | 940 | -0.013495 |
| 7 6 6 6 | 1 1 1 1 | 10 32 | 942 | -0.004891 |
| 7 6 6 6 | 2 1 1 1 | 11 32 | 943 | -0.007504 |
| 7 6 1 1 | 2 1 3 3 | 6 5 | 1082 | 0.004957 |
| 7 6 1 1 | 1 2 3 3 | 5 6 | 1104 | -0.004957 |
| 3 6 5 1 | 2 1 2 3 | 17 5 | 1093 | 0.007766 |
| 1 6 7 1 | 2 1 1 2 | 20 3 | 1050 | 0.005936 |
| 1 6 7 1 | 5 1 1 2 | 23 3 | 1053 | 0.005936 |
| 1 6 7 1 | 1 1 1 3 | 19 5 | 1095 | 0.005535 |
| 1 6 7 1 | 2 1 1 3 | 20 5 | 1096 | 0.007800 |
| 1 6 7 1 | 5 1 1 3 | 23 5 | 1099 | 0.007800 |
| 7 2 1 5 | 1 2 3 2 | 5 17 | 1357 | -0.007766 |
| 1 2 7 5 | 1 2 1 2 | 19 17 | 1371 | -0.005420 |
| 7 1 1 6 | 1 1 2 1 | 3 18 | 1378 | -0.005936 |
| 7 1 1 6 | 1 1 3 1 | 5 18 | 1380 | -0.007800 |
| 7 1 1 6 | 1 3 3 1 | 5 20 | 1426 | -0.005535 |
| 7 1 1 6 | 1 4 2 1 | 3 21 | 1447 | 0.005936 |
| 7 1 1 6 | 1 4 3 1 | 5 21 | 1449 | 0.007800 |
| 3 1 5 6 | 2 3 2 1 | 17 20 | 1438 | 0.005420 |
| 1 1 7 6 | 1 1 1 1 | 19 18 | 1394 | -0.008321 |
| 1 1 7 6 | 2 3 1 1 | 20 20 | 1441 | 0.008321 |
| 1 1 7 6 | 5 3 1 1 | 23 20 | 1444 | 0.008321 |
| 1 1 7 6 | 1 4 1 1 | 19 21 | 1463 | 0.008321 |
| 8 5 1 1 | 1 6 1 2 | 1 12 | 1657 | 0.011747 |
| 8 5 1 1 | 1 5 1 3 | 1 17 | 1722 | -0.012726 |
| 7 5 2 1 | 2 4 1 2 | 5 10 | 1635 | 0.013348 |
| 7 5 2 1 | 2 3 1 3 | 5 15 | 1700 | -0.006254 |
| 7 5 2 1 | 1 4 1 3 | 4 16 | 1712 | -0.013948 |
| 7 5 2 1 | 2 5 1 3 | 5 17 | 1726 | 0.012129 |
| 6 5 3 1 | 2 5 1 2 | 7 11 | 1650 | 0.012726 |
| 6 5 3 1 | 1 3 1 3 | 6 15 | 1701 | 0.009531 |
| 6 5 3 1 | 2 3 1 3 | 7 15 | 1702 | -0.008472 |
| 6 5 3 1 | 1 4 1 3 | 6 16 | 1714 | -0.013948 |
| 6 5 3 1 | 1 5 1 3 | 6 17 | 1727 | -0.011747 |
| 6 5 3 1 | 2 5 1 3 | 7 17 | 1728 | 0.013643 |
| 4 5 5 1 | 1 5 1 3 | 8 17 | 1729 | -0.014001 |
| 3 5 6 1 | 2 3 1 2 | 11 9 | 1628 | 0.006254 |
| 3 5 6 1 | 1 4 1 2 | 10 10 | 1640 | 0.013948 |
| 3 5 6 1 | 2 5 1 2 | 11 11 | 1654 | -0.013643 |
| 2 5 7 1 | 1 3 1 2 | 12 9 | 1629 | -0.009531 |
| 2 5 7 1 | 2 3 1 2 | 13 9 | 1630 | 0.008472 |
| 2 5 7 1 | 1 4 1 2 | 12 10 | 1642 | 0.013948 |
| 2 5 7 1 | 1 5 1 2 | 12 11 | 1655 | 0.014001 |
| 2 5 7 1 | 2 5 1 2 | 13 11 | 1656 | -0.012129 |
| 2 5 7 1 | 1 3 1 3 | 12 15 | 1707 | -0.013348 |
| 8 1 1 5 | 1 1 2 2 | 2 28 | 1866 | 0.005958 |
| 8 1 1 5 | 1 5 1 2 | 1 32 | 1917 | 0.007193 |
| 8 1 1 5 | 1 5 2 2 | 2 32 | 1918 | -0.005244 |
| 7 1 2 5 | 2 5 1 1 | 5 27 | 1856 | 0.007337 |
| 6 1 3 5 | 2 4 1 1 | 7 26 | 1845 | -0.007193 |
| 6 1 3 5 | 2 5 1 1 | 7 27 | 1858 | 0.005824 |
| 6 1 3 5 | 2 1 1 2 | 7 28 | 1871 | 0.009429 |
| 6 1 3 5 | 2 5 1 2 | 7 32 | 1923 | -0.010493 |
| 4 1 5 5 | 1 4 1 1 | 8 26 | 1846 | 0.005244 |
| 4 1 5 5 | 1 1 2 2 | 9 28 | 1873 | 0.011430 |
| 2 1 7 5 | 2 4 1 1 | 13 26 | 1851 | 0.010493 |
| 2 1 7 5 | 1 5 1 2 | 12 32 | 1928 | -0.005824 |
| 8 2 1 6 | 1 1 1 1 | 1 33 | 1930 | -0.007337 |
| 8 2 1 6 | 1 2 1 1 | 1 34 | 1943 | -0.011430 |
| 8 2 1 6 | 1 2 3 1 | 3 34 | 1945 | -0.009429 |
| 4 2 5 6 | 1 1 2 1 | 9 33 | 1938 | -0.005958 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9930
Printed all single excitations greater than 0.198612
Printed all double excitations greater than 0.004704
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 35.9756 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5016 %
Double Excitation Contribution : 1.4984 %
||T1||/||T2|| : 8.1079
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 12 | | 0.699060 |
| 7 6 | 1 1 | 10 | | 0.699060 |
+-----------------------------------------------------------------------------+
| 8 5 5 5 | 1 2 2 2 | 9 27 | 876 | 0.029836 |
| 4 6 1 6 | 1 2 3 1 | 3 33 | 948 | 0.029836 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9895
Printed all single excitations greater than 0.198496
Printed all double excitations greater than 0.024482
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 49.5639 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0397 %
Double Excitation Contribution : 99.9603 %
||T1||/||T2|| : 0.0199
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 | | -0.011424 |
| 3 2 | 1 1 | 4 | | -0.011424 |
| 6 7 | 1 1 | 12 | | 0.008137 |
| 7 6 | 1 1 | 10 | | 0.008137 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 17 18 | 408 | 0.934302 |
| 4 1 6 6 | 1 2 1 1 | 18 19 | 1416 | -0.263050 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9708
Printed all single excitations greater than 0.003986
Printed all double excitations greater than 0.199960
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3975
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.2695149611 34.5452593662
2 1.3092911766 35.6276252483
3 1.8389244110 50.0396786803
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -196.101790784520489
@@ 4 2 -196.062014569031959
@@ 4 3 -195.532381334615110
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 34.5453 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6000 %
Double Excitation Contribution (+/-): 0.0994 % / 0.3006 %
||T1||/||T2|| : 15.7795
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 12 | | 0.697956 |
| 7 6 | 1 1 | 10 | | 0.697956 |
+-----------------------------------------------------------------------------+
| 7 2 5 1 | 1 2 2 3 | 15 6 | (-) 130 | 0.005054 |
| 8 2 6 1 | 1 2 1 3 | 17 6 | (-) 132 | -0.002758 |
| 5 2 7 1 | 1 1 1 3 | 18 5 | (+) 110 | -0.005027 |
| 5 2 7 1 | 2 2 1 3 | 19 6 | (-) 134 | -0.002558 |
| 7 1 5 2 | 1 1 2 1 | 15 7 | (+) 153 | 0.002883 |
| 7 1 5 2 | 1 1 2 1 | 15 7 | (-) 153 | 0.004838 |
| 7 1 5 2 | 1 3 2 1 | 15 9 | (+) 199 | -0.004990 |
| 7 1 5 2 | 1 4 2 1 | 15 10 | (+) 222 | -0.002884 |
| 7 1 5 2 | 1 4 2 1 | 15 10 | (-) 222 | -0.004533 |
| 8 1 6 2 | 1 4 1 1 | 17 10 | (-) 224 | 0.002618 |
| 5 1 7 2 | 2 1 1 1 | 19 7 | (-) 157 | -0.003099 |
| 5 1 7 2 | 2 4 1 1 | 19 10 | (-) 226 | 0.003458 |
| 3 6 1 5 | 2 1 3 2 | 6 15 | (-) 328 | -0.005054 |
| 1 6 3 5 | 1 1 1 2 | 8 15 | (+) 330 | -0.004990 |
| 1 6 3 5 | 2 1 1 2 | 9 15 | (+) 331 | 0.002884 |
| 1 6 3 5 | 2 1 1 2 | 9 15 | (-) 331 | -0.004533 |
| 1 6 3 5 | 5 1 1 2 | 12 15 | (+) 334 | 0.002883 |
| 1 6 3 5 | 5 1 1 2 | 12 15 | (-) 334 | -0.004838 |
| 8 6 6 5 | 1 1 1 2 | 17 15 | (-) 339 | -0.004587 |
| 5 6 7 5 | 1 1 1 2 | 18 15 | (-) 340 | 0.004251 |
| 5 6 7 5 | 2 1 1 2 | 19 15 | (-) 341 | -0.002763 |
| 5 6 7 5 | 3 1 1 2 | 20 15 | (-) 342 | 0.003763 |
| 5 6 7 5 | 6 1 1 2 | 23 15 | (+) 345 | 0.002612 |
| 5 6 7 5 | 6 1 1 2 | 23 15 | (-) 345 | -0.005698 |
| 3 5 1 6 | 2 2 3 1 | 6 18 | (-) 397 | 0.002758 |
| 3 5 1 6 | 1 3 3 1 | 5 19 | (+) 419 | -0.005027 |
| 3 5 1 6 | 2 4 3 1 | 6 20 | (-) 443 | 0.002558 |
| 1 5 3 6 | 2 2 1 1 | 9 18 | (-) 400 | 0.002618 |
| 1 5 3 6 | 2 4 1 1 | 9 20 | (-) 446 | 0.003458 |
| 1 5 3 6 | 5 4 1 1 | 12 20 | (-) 449 | 0.003099 |
| 7 5 5 6 | 1 1 2 1 | 15 17 | (+) 383 | 0.002612 |
| 7 5 5 6 | 1 1 2 1 | 15 17 | (-) 383 | 0.005698 |
| 7 5 5 6 | 1 2 2 1 | 15 18 | (-) 406 | 0.004587 |
| 7 5 5 6 | 1 3 2 1 | 15 19 | (-) 429 | -0.004251 |
| 7 5 5 6 | 1 4 2 1 | 15 20 | (-) 452 | 0.002763 |
| 7 5 5 6 | 1 5 2 1 | 15 21 | (-) 475 | 0.003763 |
| 8 5 6 6 | 1 5 1 1 | 17 21 | (-) 477 | -0.003481 |
| 5 5 7 6 | 3 2 1 1 | 20 18 | (-) 411 | -0.003481 |
| 5 5 7 6 | 3 4 1 1 | 20 20 | (-) 457 | -0.004042 |
| 5 5 7 6 | 2 5 1 1 | 19 21 | (+) 479 | -0.003469 |
| 5 5 7 6 | 2 5 1 1 | 19 21 | (-) 479 | -0.004042 |
| 3 1 2 1 | 2 4 1 3 | 5 14 | (+) 703 | -0.004963 |
| 2 1 3 1 | 2 1 1 3 | 7 11 | (+) 666 | -0.005097 |
| 4 2 1 2 | 1 2 1 1 | 1 17 | (+) 738 | -0.005097 |
| 8 3 5 3 | 1 2 1 1 | 8 19 | (+) 771 | -0.004963 |
| 4 5 1 5 | 1 1 1 2 | 1 26 | (+) 855 | -0.002620 |
| 4 5 1 5 | 1 1 1 2 | 1 26 | (-) 855 | 0.004114 |
| 4 5 1 5 | 1 1 2 2 | 2 26 | (+) 856 | 0.002983 |
| 4 5 1 5 | 1 1 2 2 | 2 26 | (-) 856 | -0.005808 |
| 4 5 1 5 | 1 1 3 2 | 3 26 | (-) 857 | -0.002922 |
| 4 5 1 5 | 1 2 3 2 | 3 27 | (-) 870 | -0.007005 |
| 4 5 1 5 | 1 6 3 2 | 3 31 | (-) 922 | 0.002987 |
| 3 5 2 5 | 1 2 1 2 | 4 27 | (+) 871 | 0.003643 |
| 2 5 3 5 | 1 1 1 2 | 6 26 | (-) 860 | 0.006985 |
| 2 5 3 5 | 2 1 1 2 | 7 26 | (+) 861 | -0.006079 |
| 2 5 3 5 | 1 2 1 2 | 6 27 | (-) 873 | 0.003747 |
| 2 5 3 5 | 1 6 1 2 | 6 31 | (+) 925 | -0.002620 |
| 2 5 3 5 | 1 6 1 2 | 6 31 | (-) 925 | 0.004114 |
| 2 5 3 5 | 2 6 1 2 | 7 31 | (+) 926 | 0.002983 |
| 2 5 3 5 | 2 6 1 2 | 7 31 | (-) 926 | -0.005808 |
| 8 5 5 5 | 1 1 1 2 | 8 26 | (+) 862 | -0.008146 |
| 8 5 5 5 | 1 1 1 2 | 8 26 | (-) 862 | 0.004774 |
| 8 5 5 5 | 1 2 2 2 | 9 27 | (-) 876 | -0.011804 |
| 8 5 5 5 | 1 6 1 2 | 8 31 | (-) 927 | 0.002922 |
| 7 5 6 5 | 2 6 1 1 | 11 25 | (-) 852 | -0.002987 |
| 7 5 6 5 | 2 2 1 2 | 11 27 | (-) 878 | -0.006703 |
| 7 5 6 5 | 2 6 1 2 | 11 31 | (+) 930 | -0.008146 |
| 7 5 6 5 | 2 6 1 2 | 11 31 | (-) 930 | 0.004774 |
| 6 5 7 5 | 2 6 1 2 | 13 31 | (-) 932 | 0.006985 |
| 4 6 1 6 | 1 1 1 1 | 1 32 | (+) 933 | -0.006079 |
| 4 6 1 6 | 1 2 1 1 | 1 33 | (-) 946 | -0.006703 |
| 4 6 1 6 | 1 2 3 1 | 3 33 | (-) 948 | -0.011804 |
| 8 6 5 6 | 1 1 1 1 | 8 32 | (-) 940 | -0.007005 |
| 8 6 5 6 | 1 1 2 1 | 9 32 | (+) 941 | 0.003643 |
| 7 6 6 6 | 2 1 1 1 | 11 32 | (-) 943 | -0.003747 |
| 3 6 5 1 | 2 1 2 3 | 17 5 | (-) 1093 | -0.003805 |
| 1 6 7 1 | 5 1 1 2 | 23 3 | (-) 1053 | -0.002939 |
| 1 6 7 1 | 2 1 1 3 | 20 5 | (-) 1096 | -0.002570 |
| 1 6 7 1 | 5 1 1 3 | 23 5 | (-) 1099 | -0.003906 |
| 7 2 1 5 | 1 2 3 2 | 5 17 | (-) 1357 | 0.003805 |
| 1 2 7 5 | 1 2 1 2 | 19 17 | (-) 1371 | -0.002760 |
| 7 1 1 6 | 1 1 2 1 | 3 18 | (-) 1378 | 0.002939 |
| 7 1 1 6 | 1 1 3 1 | 5 18 | (-) 1380 | 0.003906 |
| 7 1 1 6 | 1 4 3 1 | 5 21 | (-) 1449 | -0.002570 |
| 3 1 5 6 | 2 3 2 1 | 17 20 | (-) 1438 | 0.002760 |
| 1 1 7 6 | 2 3 1 1 | 20 20 | (-) 1441 | 0.004093 |
| 1 1 7 6 | 1 4 1 1 | 19 21 | (+) 1463 | 0.003346 |
| 1 1 7 6 | 1 4 1 1 | 19 21 | (-) 1463 | 0.004093 |
| 8 5 1 1 | 1 6 1 2 | 1 12 | (-) 1657 | -0.005623 |
| 8 5 1 1 | 1 5 1 3 | 1 17 | (-) 1722 | -0.006349 |
| 7 5 2 1 | 2 4 1 2 | 5 10 | (+) 1635 | 0.006889 |
| 7 5 2 1 | 2 4 1 2 | 5 10 | (-) 1635 | -0.006587 |
| 7 5 2 1 | 2 3 1 3 | 5 15 | (-) 1700 | -0.003096 |
| 7 5 2 1 | 1 4 1 3 | 4 16 | (-) 1712 | -0.004572 |
| 7 5 2 1 | 2 5 1 3 | 5 17 | (-) 1726 | 0.005373 |
| 6 5 3 1 | 2 5 1 2 | 7 11 | (-) 1650 | -0.006349 |
| 6 5 3 1 | 1 3 1 3 | 6 15 | (+) 1701 | -0.002805 |
| 6 5 3 1 | 1 3 1 3 | 6 15 | (-) 1701 | 0.004610 |
| 6 5 3 1 | 2 3 1 3 | 7 15 | (-) 1702 | -0.004170 |
| 6 5 3 1 | 1 4 1 3 | 6 16 | (-) 1714 | -0.006894 |
| 6 5 3 1 | 1 5 1 3 | 6 17 | (-) 1727 | -0.005623 |
| 6 5 3 1 | 2 5 1 3 | 7 17 | (-) 1728 | 0.007594 |
| 4 5 5 1 | 1 5 1 3 | 8 17 | (-) 1729 | -0.007218 |
| 3 5 6 1 | 2 3 1 2 | 11 9 | (-) 1628 | -0.003096 |
| 3 5 6 1 | 1 4 1 2 | 10 10 | (-) 1640 | -0.006894 |
| 3 5 6 1 | 2 5 1 2 | 11 11 | (-) 1654 | 0.007594 |
| 2 5 7 1 | 1 3 1 2 | 12 9 | (+) 1629 | -0.002805 |
| 2 5 7 1 | 1 3 1 2 | 12 9 | (-) 1629 | 0.004610 |
| 2 5 7 1 | 2 3 1 2 | 13 9 | (-) 1630 | -0.004170 |
| 2 5 7 1 | 1 4 1 2 | 12 10 | (-) 1642 | -0.004572 |
| 2 5 7 1 | 1 5 1 2 | 12 11 | (-) 1655 | -0.007218 |
| 2 5 7 1 | 2 5 1 2 | 13 11 | (-) 1656 | 0.005373 |
| 2 5 7 1 | 1 3 1 3 | 12 15 | (+) 1707 | 0.006889 |
| 2 5 7 1 | 1 3 1 3 | 12 15 | (-) 1707 | -0.006587 |
| 8 1 1 5 | 1 1 2 2 | 2 28 | (+) 1866 | 0.003977 |
| 8 1 1 5 | 1 5 1 2 | 1 32 | (-) 1917 | 0.003366 |
| 7 1 2 5 | 2 5 1 1 | 5 27 | (-) 1856 | -0.003142 |
| 6 1 3 5 | 2 4 1 1 | 7 26 | (-) 1845 | 0.003366 |
| 6 1 3 5 | 2 5 1 1 | 7 27 | (-) 1858 | -0.004896 |
| 6 1 3 5 | 2 1 1 2 | 7 28 | (-) 1871 | -0.003911 |
| 6 1 3 5 | 2 5 1 2 | 7 32 | (-) 1923 | -0.004569 |
| 4 1 5 5 | 1 1 2 2 | 9 28 | (+) 1873 | 0.003732 |
| 4 1 5 5 | 1 1 2 2 | 9 28 | (-) 1873 | -0.005348 |
| 2 1 7 5 | 2 4 1 1 | 13 26 | (-) 1851 | -0.004569 |
| 2 1 7 5 | 1 5 1 2 | 12 32 | (-) 1928 | -0.004896 |
| 8 2 1 6 | 1 1 1 1 | 1 33 | (-) 1930 | -0.003142 |
| 8 2 1 6 | 1 2 1 1 | 1 34 | (-) 1943 | -0.005348 |
| 8 2 1 6 | 1 2 3 1 | 3 34 | (-) 1945 | -0.003911 |
| 4 2 5 6 | 1 1 2 1 | 9 33 | (+) 1938 | 0.003977 |
| 3 3 6 7 | 1 2 1 1 | 10 36 | (+) 1978 | -0.003732 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9886
Printed all single excitations greater than 0.199600
Printed all double excitations greater than 0.002530
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 35.6276 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5305 %
Double Excitation Contribution (+/-): 0.1100 % / 0.3594 %
||T1||/||T2|| : 14.5602
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 12 | | 0.701289 |
| 7 6 | 1 1 | 10 | | -0.701289 |
+-----------------------------------------------------------------------------+
| 8 5 5 5 | 1 2 2 2 | 9 27 | (-) 876 | 0.015459 |
| 4 6 1 6 | 1 2 3 1 | 3 33 | (-) 948 | -0.015459 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9920
Printed all single excitations greater than 0.199530
Printed all double excitations greater than 0.013704
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 50.0397 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2740 %
Double Excitation Contribution (+/-): 0.1922 % / 1.5339 %
||T1||/||T2|| : 7.5456
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 | | 0.694471 |
| 3 2 | 1 1 | 4 | | 0.694471 |
+-----------------------------------------------------------------------------+
| 6 1 3 5 | 1 1 1 2 | 6 28 | (-) 1870 | 0.060138 |
| 8 2 1 6 | 1 2 2 1 | 2 34 | (-) 1944 | 0.060138 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.198266
Printed all double excitations greater than 0.026276
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2523
Converging for 3 roots.
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.9631981576 26.2099551360
2 1.0451873555 28.4409947028
3 1.4548897759 39.5895646753
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -196.408107588025558
@@ 5 2 -196.326118390064863
@@ 5 3 -195.916415969693162
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 26.2100 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4679 %
Double Excitation Contribution : 1.5321 %
||T1||/||T2|| : 8.0170
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 33 | | 0.700958 |
| 3 7 | 1 1 | 35 | | -0.700958 |
+-----------------------------------------------------------------------------+
| 6 6 2 6 | 2 1 1 1 | 20 32 | 1136 | -0.034786 |
| 3 6 7 6 | 2 1 1 1 | 36 32 | 1152 | 0.027476 |
| 6 7 2 7 | 2 1 1 1 | 20 34 | 1208 | 0.034786 |
| 3 7 7 7 | 2 1 1 1 | 36 34 | 1224 | -0.027476 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9933
Printed all single excitations greater than 0.198462
Printed all double excitations greater than 0.024755
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 28.4410 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3479 %
Double Excitation Contribution : 1.6521 %
||T1||/||T2|| : 7.7156
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 33 | | 0.696347 |
| 3 7 | 1 1 | 35 | | 0.696347 |
+-----------------------------------------------------------------------------+
| 6 6 2 6 | 2 1 1 1 | 20 32 | 1136 | -0.034711 |
| 6 7 2 7 | 2 1 1 1 | 20 34 | 1208 | -0.034711 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9860
Printed all single excitations greater than 0.198341
Printed all double excitations greater than 0.025706
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 39.5896 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2223 %
Double Excitation Contribution : 2.7777 %
||T1||/||T2|| : 5.9162
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 | | 0.970913 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 2 3 3 3 | 14 13 | 446 | 0.042262 |
| 5 1 1 1 | 1 4 3 3 | 13 14 | 481 | 0.045966 |
| 6 1 2 1 | 2 3 1 3 | 20 13 | 452 | 0.048039 |
| 7 1 3 1 | 2 3 1 3 | 22 13 | 454 | 0.048039 |
| 3 1 7 1 | 1 2 1 3 | 35 12 | 431 | -0.041852 |
| 3 1 7 1 | 2 2 1 3 | 36 12 | 432 | 0.046923 |
| 2 5 6 5 | 2 3 1 2 | 34 28 | 1006 | 0.036056 |
| 1 6 5 6 | 2 2 2 1 | 29 33 | 1181 | 0.033361 |
| 1 7 5 7 | 5 2 1 1 | 27 35 | 1251 | 0.033361 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9791
Printed all single excitations greater than 0.197203
Printed all double excitations greater than 0.033333
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 5010
Converging for 3 roots.
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8840598939 24.0564934378
2 0.9303077482 25.3149615709
3 1.3948074029 37.9546401382
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -196.487245851686652
@@ 5 2 -196.440997997355936
@@ 5 3 -195.976498342735312
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 24.0565 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6138 %
Double Excitation Contribution (+/-): 0.1070 % / 0.2792 %
||T1||/||T2|| : 16.0611
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 33 | | 0.699895 |
| 3 7 | 1 1 | 35 | | 0.699895 |
+-----------------------------------------------------------------------------+
| 3 6 7 6 | 2 1 1 1 | 36 32 | (-) 1152 | -0.015316 |
| 3 7 7 7 | 2 1 1 1 | 36 34 | (-) 1224 | -0.015316 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9900
Printed all single excitations greater than 0.199613
Printed all double excitations greater than 0.012428
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.3150 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5580 %
Double Excitation Contribution (+/-): 0.1062 % / 0.3358 %
||T1||/||T2|| : 15.0075
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 33 | | 0.703886 |
| 3 7 | 1 1 | 35 | | -0.703886 |
+-----------------------------------------------------------------------------+
| 3 6 7 6 | 2 1 1 1 | 36 32 | (-) 1152 | -0.015781 |
| 3 7 7 7 | 2 1 1 1 | 36 34 | (-) 1224 | 0.015781 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9957
Printed all single excitations greater than 0.199557
Printed all double excitations greater than 0.013297
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 37.9546 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2247 %
Double Excitation Contribution (+/-): 0.2347 % / 0.5406 %
||T1||/||T2|| : 11.3132
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 28 | | -0.220229 |
| 5 1 | 1 3 | 13 | | 0.961527 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 4 3 3 | 13 14 | (-) 481 | 0.018672 |
| 6 1 2 1 | 2 3 1 3 | 20 13 | (+) 452 | 0.021315 |
| 6 1 2 1 | 2 3 1 3 | 20 13 | (-) 452 | -0.024231 |
| 7 1 3 1 | 2 3 1 3 | 22 13 | (+) 454 | 0.021315 |
| 7 1 3 1 | 2 3 1 3 | 22 13 | (-) 454 | -0.024231 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9877
Printed all single excitations greater than 0.199223
Printed all double excitations greater than 0.017610
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2254
Converging for 3 roots.
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.9440178257 25.6880317565
2 1.2777624660 34.7696853920
3 1.6620741775 45.2273390302
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -196.427287919884463
@@ 6 2 -196.093543279577403
@@ 6 3 -195.709231568070408
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 25.6880 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8212 %
Double Excitation Contribution : 2.1788 %
||T1||/||T2|| : 6.7004
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 18 | | 0.983980 |
+-----------------------------------------------------------------------------+
| 1 5 5 6 | 4 2 1 1 | 26 18 | 638 | 0.032192 |
| 1 5 5 6 | 1 5 1 1 | 23 21 | 743 | -0.030379 |
| 6 5 1 5 | 2 3 3 2 | 6 28 | 1455 | 0.060584 |
| 5 5 2 5 | 2 3 1 2 | 8 28 | 1457 | 0.042872 |
| 8 5 3 5 | 1 2 1 2 | 13 27 | 1439 | -0.032161 |
| 4 5 7 5 | 1 2 1 2 | 23 27 | 1449 | 0.030818 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9888
Printed all single excitations greater than 0.197809
Printed all double excitations greater than 0.029522
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 34.7697 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0455 %
Double Excitation Contribution : 1.9545 %
||T1||/||T2|| : 7.0826
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 19 | | 0.982157 |
+-----------------------------------------------------------------------------+
| 1 5 5 6 | 2 5 1 1 | 24 21 | 744 | -0.029058 |
| 1 5 6 5 | 1 4 1 2 | 18 29 | 1490 | 0.041253 |
| 1 5 6 5 | 3 4 1 2 | 20 29 | 1492 | 0.028108 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.198036
Printed all double excitations greater than 0.027961
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 45.2273 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5836 %
Double Excitation Contribution : 8.4164 %
||T1||/||T2|| : 3.2987
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 7 | | 0.950049 |
+-----------------------------------------------------------------------------+
| 2 5 6 6 | 1 5 1 1 | 33 21 | 753 | -0.181136 |
| 5 8 1 7 | 1 1 2 1 | 7 23 | 799 | -0.098387 |
| 5 1 2 1 | 6 1 1 3 | 12 11 | 1070 | 0.078933 |
| 2 1 5 1 | 1 1 1 3 | 14 11 | 1072 | 0.058136 |
| 7 5 2 7 | 1 1 1 1 | 4 18 | 2157 | -0.061011 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9790
Printed all single excitations greater than 0.191399
Printed all double excitations greater than 0.058022
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 4485
Converging for 3 roots.
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.9352963331 25.4507078710
2 1.2242410866 33.3132945739
3 1.6442621044 44.7426478657
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -196.436009412465125
@@ 6 2 -196.147064658968446
@@ 6 3 -195.727043641162652
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 25.4507 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4355 %
Double Excitation Contribution (+/-): 0.1197 % / 0.4448 %
||T1||/||T2|| : 13.2718
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 18 | | 0.993017 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 2 3 3 2 | 6 28 | (-) 1455 | -0.025556 |
| 5 5 2 5 | 2 3 1 2 | 8 28 | (+) 1457 | 0.015518 |
| 5 5 2 5 | 2 3 1 2 | 8 28 | (-) 1457 | -0.022112 |
| 8 5 3 5 | 1 2 1 2 | 13 27 | (-) 1439 | 0.016902 |
| 4 5 7 5 | 1 2 1 2 | 23 27 | (-) 1449 | -0.016922 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9940
Printed all single excitations greater than 0.199435
Printed all double excitations greater than 0.015027
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 33.3133 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4149 %
Double Excitation Contribution (+/-): 0.1571 % / 0.4280 %
||T1||/||T2|| : 13.0353
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 19 | | 0.979637 |
+-----------------------------------------------------------------------------+
| 1 5 6 5 | 1 4 1 2 | 18 29 | (-) 1490 | -0.019737 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9798
Printed all single excitations greater than 0.199414
Printed all double excitations greater than 0.015298
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 44.7426 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7204 %
Double Excitation Contribution (+/-): 0.3409 % / 1.9387 %
||T1||/||T2|| : 6.5473
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 7 | | 0.971671 |
+-----------------------------------------------------------------------------+
| 2 5 6 6 | 1 5 1 1 | 33 21 | (-) 753 | -0.083943 |
| 5 8 1 7 | 1 1 2 1 | 7 23 | (-) 799 | -0.052403 |
| 5 1 2 1 | 6 1 1 3 | 12 11 | (-) 1070 | -0.039285 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9775
Printed all single excitations greater than 0.197707
Printed all double excitations greater than 0.030197
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2254
Converging for 3 roots.
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.9440178257 25.6880317565
2 1.2777624660 34.7696853920
3 1.6620741775 45.2273390302
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -196.427287919884463
@@ 7 2 -196.093543279577403
@@ 7 3 -195.709231568070408
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 25.6880 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8212 %
Double Excitation Contribution : 2.1788 %
||T1||/||T2|| : 6.7004
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 19 | | 0.983980 |
+-----------------------------------------------------------------------------+
| 1 5 5 7 | 5 1 1 1 | 27 18 | 639 | 0.032192 |
| 2 5 6 7 | 2 5 1 1 | 34 22 | 790 | -0.030379 |
| 7 5 1 5 | 2 4 2 2 | 4 29 | 1775 | -0.032161 |
| 5 5 3 5 | 5 4 1 2 | 12 29 | 1783 | 0.030818 |
| 4 5 6 5 | 1 4 1 2 | 18 29 | 1789 | 0.042872 |
| 1 5 7 5 | 2 4 1 2 | 20 29 | 1791 | 0.060584 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9888
Printed all single excitations greater than 0.197809
Printed all double excitations greater than 0.029522
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 34.7697 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0455 %
Double Excitation Contribution : 1.9545 %
||T1||/||T2|| : 7.0826
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 20 | | 0.982157 |
+-----------------------------------------------------------------------------+
| 3 5 7 7 | 1 5 1 1 | 35 22 | 791 | -0.029058 |
| 8 5 2 5 | 1 6 1 2 | 7 31 | 1824 | 0.028108 |
| 5 5 3 5 | 2 6 1 2 | 9 31 | 1826 | 0.041253 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.198036
Printed all double excitations greater than 0.027961
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 45.2273 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5836 %
Double Excitation Contribution : 8.4164 %
||T1||/||T2|| : 3.2987
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 8 | | 0.950049 |
+-----------------------------------------------------------------------------+
| 5 5 1 7 | 2 6 2 1 | 8 23 | 800 | -0.181136 |
| 2 5 6 7 | 2 4 1 1 | 34 21 | 754 | -0.098387 |
| 7 1 1 1 | 1 3 1 3 | 1 13 | 1404 | 0.058136 |
| 7 1 1 1 | 1 3 2 3 | 3 13 | 1406 | 0.078933 |
| 3 5 6 6 | 1 5 1 1 | 10 21 | 2202 | -0.061011 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9790
Printed all single excitations greater than 0.191399
Printed all double excitations greater than 0.058022
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 4485
Converging for 3 roots.
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.9352963331 25.4507078710
2 1.2242410866 33.3132945739
3 1.6442621044 44.7426478657
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -196.436009412465125
@@ 7 2 -196.147064658968446
@@ 7 3 -195.727043641162624
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 25.4507 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4355 %
Double Excitation Contribution (+/-): 0.1197 % / 0.4448 %
||T1||/||T2|| : 13.2718
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 19 | | 0.993017 |
+-----------------------------------------------------------------------------+
| 6 7 1 6 | 1 2 2 1 | 3 11 | (+) 1061 | -0.015518 |
| 7 5 1 5 | 2 4 2 2 | 4 29 | (-) 1775 | 0.016902 |
| 5 5 3 5 | 5 4 1 2 | 12 29 | (-) 1783 | -0.016922 |
| 4 5 6 5 | 1 4 1 2 | 18 29 | (-) 1789 | -0.022112 |
| 1 5 7 5 | 2 4 1 2 | 20 29 | (-) 1791 | -0.025556 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9940
Printed all single excitations greater than 0.199435
Printed all double excitations greater than 0.015027
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 33.3133 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4149 %
Double Excitation Contribution (+/-): 0.1571 % / 0.4280 %
||T1||/||T2|| : 13.0353
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 20 | | 0.979637 |
+-----------------------------------------------------------------------------+
| 5 5 3 5 | 2 6 1 2 | 9 31 | (-) 1826 | -0.019737 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9798
Printed all single excitations greater than 0.199414
Printed all double excitations greater than 0.015298
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 44.7426 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7204 %
Double Excitation Contribution (+/-): 0.3409 % / 1.9387 %
||T1||/||T2|| : 6.5473
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 8 | | 0.971671 |
+-----------------------------------------------------------------------------+
| 5 5 1 7 | 2 6 2 1 | 8 23 | (-) 800 | -0.083943 |
| 2 5 6 7 | 2 4 1 1 | 34 21 | (-) 754 | -0.052403 |
| 7 1 1 1 | 1 3 2 3 | 3 13 | (-) 1406 | -0.039285 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9775
Printed all single excitations greater than 0.197707
Printed all double excitations greater than 0.030197
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1994
Converging for 3 roots.
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.9631981575 26.2099551334
2 0.9636485069 26.2222097634
3 1.9084257288 51.9309057434
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -196.408107588120970
@@ 8 2 -196.407657238742587
@@ 8 3 -195.462880016767457
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 26.2100 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4679 %
Double Excitation Contribution : 1.5321 %
||T1||/||T2|| : 8.0170
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 12 | | 0.700970 |
| 3 6 | 1 1 | 10 | | 0.700946 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 1 2 2 2 | 9 27 | 1873 | 0.029627 |
| 8 6 1 6 | 1 2 3 1 | 3 33 | 1945 | 0.029628 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9922
Printed all single excitations greater than 0.198462
Printed all double excitations greater than 0.024755
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.2222 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5077 %
Double Excitation Contribution : 1.4923 %
||T1||/||T2|| : 8.1247
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 12 | | 0.700915 |
| 3 6 | 1 1 | 10 | | -0.700908 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 1 2 2 2 | 9 27 | 1873 | -0.029320 |
| 8 6 1 6 | 1 2 3 1 | 3 33 | 1945 | 0.029320 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9921
Printed all single excitations greater than 0.198502
Printed all double excitations greater than 0.024432
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 51.9309 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0433 %
Double Excitation Contribution : 99.9567 %
||T1||/||T2|| : 0.0208
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 12 | | -0.013039 |
| 3 6 | 1 1 | 10 | | 0.013039 |
| 6 3 | 1 1 | 6 | | 0.006530 |
| 7 2 | 1 1 | 4 | | -0.006525 |
+-----------------------------------------------------------------------------+
| 1 5 6 7 | 1 1 1 1 | 18 18 | 877 | -0.699516 |
| 3 5 5 6 | 2 3 2 1 | 17 19 | 1428 | 0.699568 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9895
Printed all single excitations greater than 0.004163
Printed all double excitations greater than 0.199957
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3975
Converging for 3 roots.
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.9303078743 25.3149650011
2 0.9654512075 26.2712637422
3 1.8921789555 51.4888085512
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -196.440997871297867
@@ 8 2 -196.405854538135316
@@ 8 3 -195.479126790133108
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 25.3150 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5580 %
Double Excitation Contribution (+/-): 0.1062 % / 0.3359 %
||T1||/||T2|| : 15.0073
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 12 | | 0.703886 |
| 3 6 | 1 1 | 10 | | 0.703886 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 1 2 2 2 | 9 27 | (-) 1873 | -0.014172 |
| 8 6 1 6 | 1 2 3 1 | 3 33 | (-) 1945 | -0.014172 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9956
Printed all single excitations greater than 0.199557
Printed all double excitations greater than 0.013297
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.2713 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5131 %
Double Excitation Contribution (+/-): 0.1201 % / 0.3669 %
||T1||/||T2|| : 14.2957
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 12 | | 0.704471 |
| 3 6 | 1 1 | 10 | | -0.704471 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 1 2 2 2 | 9 27 | (-) 1873 | 0.014389 |
| 8 6 1 6 | 1 2 3 1 | 3 33 | (-) 1945 | -0.014389 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9965
Printed all single excitations greater than 0.199512
Printed all double excitations greater than 0.013956
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 51.4888 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0211 %
Double Excitation Contribution (+/-): 0.0841 % / 99.8948 %
||T1||/||T2|| : 0.0145
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 12 | | 0.007319 |
| 3 6 | 1 1 | 10 | | 0.007319 |
| 6 3 | 1 1 | 6 | | -0.007138 |
| 7 2 | 1 1 | 4 | | -0.007138 |
+-----------------------------------------------------------------------------+
| 1 5 6 7 | 1 1 1 1 | 18 18 | (-) 877 | 0.698604 |
| 3 5 5 6 | 2 3 2 1 | 17 19 | (-) 1428 | 0.698604 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9881
Printed all single excitations greater than 0.002907
Printed all double excitations greater than 0.199979
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 35
Number of t2 amplitudes : 2582
Total number of amplitudes in ccsd : 2617
Iter. 1: Coupled cluster RSTAR energy : -197.3713057455979936
Iter. 1: Coupled cluster CC3 energy : -197.3748259698210461
Iter. 2: Coupled cluster CC3 energy : -197.3746811014545983
Iter. 3: Coupled cluster CC3 energy : -197.3747097809200000
Iter. 4: Coupled cluster CC3 energy : -197.3747121919559504
Iter. 5: Coupled cluster CC3 energy : -197.3747118473258411
Iter. 6: Coupled cluster CC3 energy : -197.3747118796063660
Iter. 7: Coupled cluster CC3 energy : -197.3747118845432169
CC3 energy converged to within 0.10D-07 is -197.374711884543
Final 2-norm of the CC vector function: 2.32039730D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -197.0242133406
Total RSTAR energy: -197.3713057456
Total CC3 energy: -197.3747118845
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC3 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2617
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC3 excitation energies with Omega= 1.628313
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.3226195649 35.9903091447
2 1.4649595082 39.8635760294
3 1.6114625193 43.8501257519
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -196.052092319621266
@@ 1 2 -195.909752376354476
@@ 1 3 -195.763249365269616
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 35.9903 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6387 %
Double Excitation Contribution : 1.3613 %
||T1||/||T2|| : 8.5123
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 32 | | 0.699434 |
| 7 7 | 1 1 | 34 | | -0.699434 |
+-----------------------------------------------------------------------------+
| 6 6 6 6 | 1 1 1 1 | 32 32 | 528 | 0.026699 |
| 7 7 7 7 | 1 1 1 1 | 34 34 | 595 | -0.026699 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9899
Printed all single excitations greater than 0.198634
Printed all double excitations greater than 0.023335
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 39.8636 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8234 %
Double Excitation Contribution : 3.1766 %
||T1||/||T2|| : 5.5208
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 | | 0.269371 |
| 5 5 | 1 2 | 26 | | -0.422584 |
| 6 6 | 1 1 | 32 | | 0.584044 |
| 7 7 | 1 1 | 34 | | 0.584044 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | -0.061740 |
| 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | -0.061740 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9700
Printed all single excitations greater than 0.196798
Printed all double excitations greater than 0.035646
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 43.8501 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 74.8317 %
Double Excitation Contribution : 25.1683 %
||T1||/||T2|| : 1.7243
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 | | 0.208467 |
| 3 3 | 1 1 | 18 | | 0.208467 |
| 5 5 | 1 2 | 26 | | 0.688827 |
| 6 6 | 1 1 | 32 | | 0.298708 |
| 7 7 | 1 1 | 34 | | 0.298708 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | 0.311263 |
| 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | 0.311263 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9662
Printed all single excitations greater than 0.173011
Printed all double excitations greater than 0.100336
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= 1.611463
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.322615 35.990196
2 1.464972 39.863926
3 1.611727 43.857317
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= 1.611727
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.322615 35.990198
2 1.464972 39.863925
3 1.611725 43.857256
Converged root to diff. 0.000002 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -195.762987336313813
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 35.9902 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6387 %
Double Excitation Contribution : 1.3613 %
||T1||/||T2|| : 8.5123
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 32 | | 0.699434 |
| 7 7 | 1 1 | 34 | | -0.699434 |
+-----------------------------------------------------------------------------+
| 6 6 6 6 | 1 1 1 1 | 32 32 | 528 | 0.026699 |
| 7 7 7 7 | 1 1 1 1 | 34 34 | 595 | -0.026699 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9899
Printed all single excitations greater than 0.198634
Printed all double excitations greater than 0.023335
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 39.8639 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8307 %
Double Excitation Contribution : 3.1693 %
||T1||/||T2|| : 5.5274
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 | | 0.269433 |
| 5 5 | 1 2 | 26 | | -0.422585 |
| 6 6 | 1 1 | 32 | | 0.584057 |
| 7 7 | 1 1 | 34 | | 0.584057 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | -0.061501 |
| 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | -0.061501 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9700
Printed all single excitations greater than 0.196805
Printed all double excitations greater than 0.035605
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 43.8573 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 75.1611 %
Double Excitation Contribution : 24.8389 %
||T1||/||T2|| : 1.7395
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 | | 0.209041 |
| 3 3 | 1 1 | 18 | | 0.209041 |
| 5 5 | 1 2 | 26 | | 0.690681 |
| 6 6 | 1 1 | 32 | | 0.298745 |
| 7 7 | 1 1 | 34 | | 0.298745 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | 0.308842 |
| 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | 0.308842 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9663
Printed all single excitations greater than 0.173391
Printed all double excitations greater than 0.099677
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= 1.464972
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.322599 35.989746
2 1.465075 39.866720
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= 1.465075
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.322599 35.989746
2 1.465075 39.866720
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -195.909636852329328
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 35.9897 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6410 %
Double Excitation Contribution : 1.3590 %
||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 6 | 1 1 | 32 | | 0.699443 |
| 7 7 | 1 1 | 34 | | -0.699443 |
+-----------------------------------------------------------------------------+
| 6 6 6 6 | 1 1 1 1 | 32 32 | 528 | 0.026664 |
| 7 7 7 7 | 1 1 1 1 | 34 34 | 595 | -0.026664 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9899
Printed all single excitations greater than 0.198636
Printed all double excitations greater than 0.023315
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 39.8667 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8886 %
Double Excitation Contribution : 3.1114 %
||T1||/||T2|| : 5.5804
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 | | 0.269973 |
| 5 5 | 1 2 | 26 | | -0.422626 |
| 6 6 | 1 1 | 32 | | 0.584135 |
| 7 7 | 1 1 | 34 | | 0.584135 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | -0.059585 |
| 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | -0.059585 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9701
Printed all single excitations greater than 0.196864
Printed all double excitations greater than 0.035278
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.322599
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.322584 35.989351
Converged root to diff. 0.000015 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -196.052127522314322
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 35.9894 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6432 %
Double Excitation Contribution : 1.3568 %
||T1||/||T2|| : 8.5265
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 32 | | 0.699451 |
| 7 7 | 1 1 | 34 | | -0.699451 |
+-----------------------------------------------------------------------------+
| 6 6 6 6 | 1 1 1 1 | 32 32 | 528 | 0.026632 |
| 7 7 7 7 | 1 1 1 1 | 34 34 | 595 | -0.026632 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9899
Printed all single excitations greater than 0.198639
Printed all double excitations greater than 0.023297
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 5199
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC3 excitation energies with Omega= 1.510745
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.2065886741 32.8329479946
2 1.2701505465 34.5625545261
3 1.5155887020 41.2412664755
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -196.168123210433436
@@ 1 2 -196.104561338012644
@@ 1 3 -195.859123182504277
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 32.8329 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6834 %
Double Excitation Contribution (+/-): 0.1288 % / 0.1878 %
||T1||/||T2|| : 17.7444
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 32 | | 0.675168 |
| 7 7 | 1 1 | 34 | | 0.675168 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 34 32 | (+) 593 | 0.014596 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9549
Printed all single excitations greater than 0.199683
Printed all double excitations greater than 0.011253
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 34.5626 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5778 %
Double Excitation Contribution (+/-): 0.1058 % / 0.3164 %
||T1||/||T2|| : 15.3580
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 32 | | -0.697749 |
| 7 7 | 1 1 | 34 | | 0.697749 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 34 32 | (-) 593 | -0.018960 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9869
Printed all single excitations greater than 0.199577
Printed all double excitations greater than 0.012995
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 41.2413 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0824 %
Double Excitation Contribution (+/-): 0.2240 % / 0.6935 %
||T1||/||T2|| : 10.3916
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 | | -0.511067 |
| 5 5 | 1 2 | 26 | | 0.817601 |
+-----------------------------------------------------------------------------+
| 6 5 6 5 | 1 1 1 2 | 32 26 | (-) 522 | 0.023951 |
| 7 5 7 5 | 1 1 1 2 | 34 26 | (-) 587 | 0.023951 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9648
Printed all single excitations greater than 0.199080
Printed all double excitations greater than 0.019158
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.515589
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.206591 32.833009
2 1.270152 34.562600
3 1.515598 41.241509
Converged root to diff. -0.000009 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -195.859114255436964
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 32.8330 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6834 %
Double Excitation Contribution (+/-): 0.1288 % / 0.1878 %
||T1||/||T2|| : 17.7444
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 32 | | 0.675168 |
| 7 7 | 1 1 | 34 | | 0.675168 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 34 32 | (+) 593 | 0.014596 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9549
Printed all single excitations greater than 0.199683
Printed all double excitations greater than 0.011253
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 34.5626 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5778 %
Double Excitation Contribution (+/-): 0.1058 % / 0.3164 %
||T1||/||T2|| : 15.3580
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 32 | | -0.697749 |
| 7 7 | 1 1 | 34 | | 0.697749 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 34 32 | (-) 593 | -0.018960 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9869
Printed all single excitations greater than 0.199577
Printed all double excitations greater than 0.012995
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 41.2415 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0824 %
Double Excitation Contribution (+/-): 0.2240 % / 0.6935 %
||T1||/||T2|| : 10.3916
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 | | -0.511067 |
| 5 5 | 1 2 | 26 | | 0.817601 |
+-----------------------------------------------------------------------------+
| 6 5 6 5 | 1 1 1 2 | 32 26 | (-) 522 | 0.023951 |
| 7 5 7 5 | 1 1 1 2 | 34 26 | (-) 587 | 0.023951 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9648
Printed all single excitations greater than 0.199080
Printed all double excitations greater than 0.019158
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.270152
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.206519 32.831043
2 1.270116 34.561618
Converged root to diff. 0.000036 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -196.104595756975954
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 32.8310 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6842 %
Double Excitation Contribution (+/-): 0.1285 % / 0.1874 %
||T1||/||T2|| : 17.7660
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 32 | | 0.675169 |
| 7 7 | 1 1 | 34 | | 0.675169 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 34 32 | (+) 593 | 0.014569 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9549
Printed all single excitations greater than 0.199684
Printed all double excitations greater than 0.011240
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 34.5616 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5788 %
Double Excitation Contribution (+/-): 0.1055 % / 0.3157 %
||T1||/||T2|| : 15.3754
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 32 | | -0.697757 |
| 7 7 | 1 1 | 34 | | 0.697757 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 34 32 | (-) 593 | -0.018930 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9870
Printed all single excitations greater than 0.199578
Printed all double excitations greater than 0.012980
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.206519
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.206499 32.830514
Converged root to diff. 0.000019 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -196.168212671378512
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 32.8305 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6845 %
Double Excitation Contribution (+/-): 0.1283 % / 0.1872 %
||T1||/||T2|| : 17.7749
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 32 | | 0.675152 |
| 7 7 | 1 1 | 34 | | 0.675152 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 34 32 | (+) 593 | 0.014546 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9549
Printed all single excitations greater than 0.199684
Printed all double excitations greater than 0.011234
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2254
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC3 excitation energies with Omega= 1.773792
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7577381650 20.6191043378
2 1.6868520580 45.9015794543
3 1.7723191746 48.2272580017
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -196.616973719562395
@@ 2 2 -195.687859826590142
@@ 2 3 -195.602392709979284
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.6191 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2900 %
Double Excitation Contribution : 2.7100 %
||T1||/||T2|| : 5.9917
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 17 | | 0.984560 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 1 1 1 2 | 1 26 | 576 | -0.035711 |
| 1 5 2 5 | 5 1 1 2 | 11 26 | 586 | 0.062520 |
| 5 5 6 5 | 3 6 1 1 | 19 25 | 571 | -0.037356 |
| 5 5 6 5 | 1 1 1 2 | 17 26 | 592 | 0.068604 |
| 5 5 6 5 | 3 1 1 2 | 19 26 | 594 | 0.055437 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9918
Printed all single excitations greater than 0.197271
Printed all double excitations greater than 0.032924
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 45.9016 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5729 %
Double Excitation Contribution : 2.4271 %
||T1||/||T2|| : 6.3404
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 | | 0.955799 |
| 5 6 | 2 1 | 18 | | 0.210042 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 3 3 2 | 6 8 | 167 | 0.033637 |
| 6 1 5 1 | 2 2 1 2 | 14 7 | 152 | 0.046572 |
| 6 1 1 5 | 2 3 1 1 | 2 25 | 1658 | 0.046738 |
| 6 1 1 5 | 1 4 1 1 | 1 26 | 1680 | 0.034514 |
| 2 1 5 5 | 2 3 2 1 | 17 25 | 1673 | 0.033340 |
| 1 1 6 5 | 5 3 1 1 | 22 25 | 1678 | 0.034456 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.197558
Printed all double excitations greater than 0.031159
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 48.2273 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5241 %
Double Excitation Contribution : 2.4759 %
||T1||/||T2|| : 6.2761
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 | | -0.216026 |
| 5 6 | 2 1 | 18 | | 0.933032 |
+-----------------------------------------------------------------------------+
| 5 5 6 5 | 1 1 1 2 | 17 26 | 592 | 0.056981 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9594
Printed all single excitations greater than 0.197509
Printed all double excitations greater than 0.031470
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.772319
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.757734 20.619000
2 1.686851 45.901556
3 1.772320 48.227276
Converged root to diff. -0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -195.602392059706261
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.6190 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2900 %
Double Excitation Contribution : 2.7100 %
||T1||/||T2|| : 5.9917
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 17 | | 0.984560 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 1 1 1 2 | 1 26 | 576 | -0.035711 |
| 1 5 2 5 | 5 1 1 2 | 11 26 | 586 | 0.062520 |
| 5 5 6 5 | 3 6 1 1 | 19 25 | 571 | -0.037356 |
| 5 5 6 5 | 1 1 1 2 | 17 26 | 592 | 0.068604 |
| 5 5 6 5 | 3 1 1 2 | 19 26 | 594 | 0.055437 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9918
Printed all single excitations greater than 0.197271
Printed all double excitations greater than 0.032924
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 45.9016 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5729 %
Double Excitation Contribution : 2.4271 %
||T1||/||T2|| : 6.3404
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 | | 0.955800 |
| 5 6 | 2 1 | 18 | | 0.210039 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 3 3 2 | 6 8 | 167 | 0.033637 |
| 6 1 5 1 | 2 2 1 2 | 14 7 | 152 | 0.046572 |
| 6 1 1 5 | 2 3 1 1 | 2 25 | 1658 | 0.046738 |
| 6 1 1 5 | 1 4 1 1 | 1 26 | 1680 | 0.034514 |
| 2 1 5 5 | 2 3 2 1 | 17 25 | 1673 | 0.033340 |
| 1 1 6 5 | 5 3 1 1 | 22 25 | 1678 | 0.034456 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.197558
Printed all double excitations greater than 0.031159
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 48.2273 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5241 %
Double Excitation Contribution : 2.4759 %
||T1||/||T2|| : 6.2761
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 | | -0.216026 |
| 5 6 | 2 1 | 18 | | 0.933032 |
+-----------------------------------------------------------------------------+
| 5 5 6 5 | 1 1 1 2 | 17 26 | 592 | 0.056981 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9594
Printed all single excitations greater than 0.197509
Printed all double excitations greater than 0.031470
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.686851
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.757536 20.613606
2 1.686814 45.900542
Converged root to diff. 0.000037 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -195.687897943690075
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.6136 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2980 %
Double Excitation Contribution : 2.7020 %
||T1||/||T2|| : 6.0009
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 17 | | 0.984601 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 1 1 1 2 | 1 26 | 576 | -0.035659 |
| 1 5 2 5 | 5 1 1 2 | 11 26 | 586 | 0.062375 |
| 5 5 6 5 | 3 6 1 1 | 19 25 | 571 | -0.037270 |
| 5 5 6 5 | 1 1 1 2 | 17 26 | 592 | 0.068471 |
| 5 5 6 5 | 3 1 1 2 | 19 26 | 594 | 0.055301 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9918
Printed all single excitations greater than 0.197280
Printed all double excitations greater than 0.032875
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 45.9005 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5772 %
Double Excitation Contribution : 2.4228 %
||T1||/||T2|| : 6.3463
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 | | 0.955844 |
| 5 6 | 2 1 | 18 | | 0.209964 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 3 3 2 | 6 8 | 167 | 0.033627 |
| 6 1 5 1 | 2 2 1 2 | 14 7 | 152 | 0.046550 |
| 6 1 1 5 | 2 3 1 1 | 2 25 | 1658 | 0.046722 |
| 6 1 1 5 | 1 4 1 1 | 1 26 | 1680 | 0.034504 |
| 2 1 5 5 | 2 3 2 1 | 17 25 | 1673 | 0.033326 |
| 1 1 6 5 | 5 3 1 1 | 22 25 | 1678 | 0.034446 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.197562
Printed all double excitations greater than 0.031131
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.757536
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.755899 20.569051
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.755899
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.755896 20.568981
Converged root to diff. 0.000003 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -196.618815724762669
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.5690 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3656 %
Double Excitation Contribution : 2.6344 %
||T1||/||T2|| : 6.0794
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 17 | | 0.984953 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 1 1 1 2 | 1 26 | 576 | -0.035228 |
| 1 5 2 5 | 5 1 1 2 | 11 26 | 586 | 0.061202 |
| 5 5 6 5 | 3 6 1 1 | 19 25 | 571 | -0.036564 |
| 5 5 6 5 | 1 1 1 2 | 17 26 | 592 | 0.067303 |
| 5 5 6 5 | 3 1 1 2 | 19 26 | 594 | 0.054148 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9919
Printed all single excitations greater than 0.197348
Printed all double excitations greater than 0.032462
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 4485
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC3 excitation energies with Omega= 1.709429
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7222010257 19.6520895880
2 1.6471583756 44.8214594118
3 1.7077918532 46.4713802688
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -196.652510858812462
@@ 2 2 -195.727553508990127
@@ 2 3 -195.666920031318085
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.6521 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2147 %
Double Excitation Contribution (+/-): 0.2011 % / 0.5843 %
||T1||/||T2|| : 11.2399
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 17 | | 0.992010 |
+-----------------------------------------------------------------------------+
| 5 5 6 5 | 3 6 1 1 | 19 25 | (-) 571 | 0.018367 |
| 5 5 6 5 | 1 1 1 2 | 17 26 | (-) 592 | -0.033964 |
| 5 5 6 5 | 3 1 1 2 | 19 26 | (+) 594 | 0.024115 |
| 5 5 6 5 | 3 1 1 2 | 19 26 | (-) 594 | -0.027821 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9934
Printed all single excitations greater than 0.199213
Printed all double excitations greater than 0.017724
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 44.8215 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3433 %
Double Excitation Contribution (+/-): 0.1301 % / 0.5266 %
||T1||/||T2|| : 12.2998
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 | | 0.914472 |
| 5 6 | 2 1 | 18 | | -0.334185 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 3 3 2 | 6 8 | (-) 167 | -0.016273 |
| 6 1 1 5 | 2 3 1 1 | 2 25 | (-) 1658 | -0.018399 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9739
Printed all single excitations greater than 0.199342
Printed all double excitations greater than 0.016207
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 46.4714 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2537 %
Double Excitation Contribution (+/-): 0.1624 % / 0.5838 %
||T1||/||T2|| : 11.5326
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 | | 0.338838 |
| 5 6 | 2 1 | 18 | | 0.924284 |
+-----------------------------------------------------------------------------+
| 5 5 6 5 | 3 1 1 2 | 19 26 | (-) 594 | -0.018809 |
| 6 1 1 5 | 1 2 2 2 | 3 29 | (-) 1751 | 0.019472 |
| 1 1 6 5 | 1 2 1 2 | 18 29 | (-) 1766 | 0.018307 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9850
Printed all single excitations greater than 0.199252
Printed all double excitations greater than 0.017277
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.707792
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.722196 19.651950
2 1.647157 44.821429
3 1.707792 46.471388
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -195.666919754251722
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.6519 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2147 %
Double Excitation Contribution (+/-): 0.2011 % / 0.5843 %
||T1||/||T2|| : 11.2399
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 17 | | 0.992010 |
+-----------------------------------------------------------------------------+
| 5 5 6 5 | 3 6 1 1 | 19 25 | (-) 571 | 0.018367 |
| 5 5 6 5 | 1 1 1 2 | 17 26 | (-) 592 | -0.033964 |
| 5 5 6 5 | 3 1 1 2 | 19 26 | (+) 594 | 0.024115 |
| 5 5 6 5 | 3 1 1 2 | 19 26 | (-) 594 | -0.027821 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9934
Printed all single excitations greater than 0.199213
Printed all double excitations greater than 0.017724
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 44.8214 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3433 %
Double Excitation Contribution (+/-): 0.1301 % / 0.5266 %
||T1||/||T2|| : 12.2998
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 | | 0.914476 |
| 5 6 | 2 1 | 18 | | -0.334176 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 3 3 2 | 6 8 | (-) 167 | -0.016273 |
| 6 1 1 5 | 2 3 1 1 | 2 25 | (-) 1658 | -0.018399 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9739
Printed all single excitations greater than 0.199342
Printed all double excitations greater than 0.016207
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 46.4714 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2537 %
Double Excitation Contribution (+/-): 0.1624 % / 0.5838 %
||T1||/||T2|| : 11.5326
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 | | 0.338828 |
| 5 6 | 2 1 | 18 | | 0.924288 |
+-----------------------------------------------------------------------------+
| 5 5 6 5 | 3 1 1 2 | 19 26 | (-) 594 | -0.018809 |
| 6 1 1 5 | 1 2 2 2 | 3 29 | (-) 1751 | 0.019472 |
| 1 1 6 5 | 1 2 1 2 | 18 29 | (-) 1766 | 0.018307 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9850
Printed all single excitations greater than 0.199252
Printed all double excitations greater than 0.017277
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.647157
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.722057 19.648181
2 1.647139 44.820919
Converged root to diff. 0.000019 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -195.727573356182177
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.6482 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2162 %
Double Excitation Contribution (+/-): 0.2006 % / 0.5832 %
||T1||/||T2|| : 11.2510
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 17 | | 0.992020 |
+-----------------------------------------------------------------------------+
| 5 5 6 5 | 3 6 1 1 | 19 25 | (-) 571 | 0.018340 |
| 5 5 6 5 | 1 1 1 2 | 17 26 | (-) 592 | -0.033924 |
| 5 5 6 5 | 3 1 1 2 | 19 26 | (+) 594 | 0.024073 |
| 5 5 6 5 | 3 1 1 2 | 19 26 | (-) 594 | -0.027782 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9934
Printed all single excitations greater than 0.199215
Printed all double excitations greater than 0.017706
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 44.8209 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3440 %
Double Excitation Contribution (+/-): 0.1299 % / 0.5262 %
||T1||/||T2|| : 12.3056
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 | | 0.914489 |
| 5 6 | 2 1 | 18 | | -0.334161 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 3 3 2 | 6 8 | (-) 167 | -0.016268 |
| 6 1 1 5 | 2 3 1 1 | 2 25 | (-) 1658 | -0.018392 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9739
Printed all single excitations greater than 0.199343
Printed all double excitations greater than 0.016199
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.722057
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.720400 19.603082
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.720400
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.720397 19.602994
Converged root to diff. 0.000003 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -196.654315104594588
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.6030 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2353 %
Double Excitation Contribution (+/-): 0.1957 % / 0.5690 %
||T1||/||T2|| : 11.3918
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 17 | | 0.992134 |
+-----------------------------------------------------------------------------+
| 5 5 6 5 | 3 6 1 1 | 19 25 | (-) 571 | 0.017981 |
| 5 5 6 5 | 1 1 1 2 | 17 26 | (-) 592 | -0.033330 |
| 5 5 6 5 | 3 1 1 2 | 19 26 | (+) 594 | 0.023524 |
| 5 5 6 5 | 3 1 1 2 | 19 26 | (-) 594 | -0.027239 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9935
Printed all single excitations greater than 0.199234
Printed all double excitations greater than 0.017489
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2254
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC3 excitation energies with Omega= 1.773792
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7577381650 20.6191043378
2 1.6868520580 45.9015794543
3 1.7723191746 48.2272580017
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -196.616973719562395
@@ 3 2 -195.687859826590142
@@ 3 3 -195.602392709979284
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.6191 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2900 %
Double Excitation Contribution : 2.7100 %
||T1||/||T2|| : 5.9917
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 18 | | 0.984560 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 3 3 2 | 6 28 | 627 | 0.055437 |
| 1 5 3 5 | 1 2 1 2 | 8 27 | 606 | -0.037356 |
| 1 5 3 5 | 1 3 1 2 | 8 28 | 629 | 0.068604 |
| 7 5 5 5 | 1 2 2 2 | 15 27 | 613 | -0.035711 |
| 5 5 7 5 | 6 2 1 2 | 23 27 | 621 | 0.062520 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9918
Printed all single excitations greater than 0.197271
Printed all double excitations greater than 0.032924
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 45.9016 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5729 %
Double Excitation Contribution : 2.4271 %
||T1||/||T2|| : 6.3404
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 | | 0.955799 |
| 5 7 | 2 1 | 19 | | 0.210042 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 3 3 2 | 6 8 | 167 | 0.033637 |
| 7 1 5 1 | 2 2 1 2 | 14 7 | 152 | 0.046572 |
| 7 1 1 5 | 2 3 1 1 | 2 25 | 1658 | 0.046738 |
| 7 1 1 5 | 1 4 1 1 | 1 26 | 1680 | 0.034456 |
| 3 1 5 5 | 2 3 2 1 | 17 25 | 1673 | 0.033340 |
| 1 1 7 5 | 4 3 1 1 | 22 25 | 1678 | 0.034514 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.197558
Printed all double excitations greater than 0.031159
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 48.2273 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5241 %
Double Excitation Contribution : 2.4759 %
||T1||/||T2|| : 6.2761
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 | | -0.216026 |
| 5 7 | 2 1 | 19 | | 0.933032 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 1 3 1 2 | 8 28 | 629 | 0.056981 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9594
Printed all single excitations greater than 0.197509
Printed all double excitations greater than 0.031470
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.772319
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.757734 20.619000
2 1.686851 45.901556
3 1.772320 48.227276
Converged root to diff. -0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -195.602392059706233
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.6190 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2900 %
Double Excitation Contribution : 2.7100 %
||T1||/||T2|| : 5.9917
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 18 | | 0.984560 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 3 3 2 | 6 28 | 627 | 0.055437 |
| 1 5 3 5 | 1 2 1 2 | 8 27 | 606 | -0.037356 |
| 1 5 3 5 | 1 3 1 2 | 8 28 | 629 | 0.068604 |
| 7 5 5 5 | 1 2 2 2 | 15 27 | 613 | -0.035711 |
| 5 5 7 5 | 6 2 1 2 | 23 27 | 621 | 0.062520 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9918
Printed all single excitations greater than 0.197271
Printed all double excitations greater than 0.032924
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 45.9016 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5729 %
Double Excitation Contribution : 2.4271 %
||T1||/||T2|| : 6.3404
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 | | 0.955800 |
| 5 7 | 2 1 | 19 | | 0.210039 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 3 3 2 | 6 8 | 167 | 0.033637 |
| 7 1 5 1 | 2 2 1 2 | 14 7 | 152 | 0.046572 |
| 7 1 1 5 | 2 3 1 1 | 2 25 | 1658 | 0.046738 |
| 7 1 1 5 | 1 4 1 1 | 1 26 | 1680 | 0.034456 |
| 3 1 5 5 | 2 3 2 1 | 17 25 | 1673 | 0.033340 |
| 1 1 7 5 | 4 3 1 1 | 22 25 | 1678 | 0.034514 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.197558
Printed all double excitations greater than 0.031159
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 48.2273 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5241 %
Double Excitation Contribution : 2.4759 %
||T1||/||T2|| : 6.2761
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 | | -0.216026 |
| 5 7 | 2 1 | 19 | | 0.933032 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 1 3 1 2 | 8 28 | 629 | 0.056981 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9594
Printed all single excitations greater than 0.197509
Printed all double excitations greater than 0.031470
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.686851
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.757536 20.613606
2 1.686814 45.900542
Converged root to diff. 0.000037 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -195.687897943690075
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.6136 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2980 %
Double Excitation Contribution : 2.7020 %
||T1||/||T2|| : 6.0009
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 18 | | 0.984601 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 3 3 2 | 6 28 | 627 | 0.055301 |
| 1 5 3 5 | 1 2 1 2 | 8 27 | 606 | -0.037270 |
| 1 5 3 5 | 1 3 1 2 | 8 28 | 629 | 0.068471 |
| 7 5 5 5 | 1 2 2 2 | 15 27 | 613 | -0.035659 |
| 5 5 7 5 | 6 2 1 2 | 23 27 | 621 | 0.062375 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9918
Printed all single excitations greater than 0.197280
Printed all double excitations greater than 0.032875
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 45.9005 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5772 %
Double Excitation Contribution : 2.4228 %
||T1||/||T2|| : 6.3463
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 | | 0.955844 |
| 5 7 | 2 1 | 19 | | 0.209964 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 3 3 2 | 6 8 | 167 | 0.033627 |
| 7 1 5 1 | 2 2 1 2 | 14 7 | 152 | 0.046550 |
| 7 1 1 5 | 2 3 1 1 | 2 25 | 1658 | 0.046722 |
| 7 1 1 5 | 1 4 1 1 | 1 26 | 1680 | 0.034446 |
| 3 1 5 5 | 2 3 2 1 | 17 25 | 1673 | 0.033326 |
| 1 1 7 5 | 4 3 1 1 | 22 25 | 1678 | 0.034504 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.197562
Printed all double excitations greater than 0.031131
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.757536
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.755899 20.569051
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.755899
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.755896 20.568981
Converged root to diff. 0.000003 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -196.618815724762669
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.5690 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3656 %
Double Excitation Contribution : 2.6344 %
||T1||/||T2|| : 6.0794
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 18 | | 0.984953 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 3 3 2 | 6 28 | 627 | 0.054148 |
| 1 5 3 5 | 1 2 1 2 | 8 27 | 606 | -0.036564 |
| 1 5 3 5 | 1 3 1 2 | 8 28 | 629 | 0.067303 |
| 7 5 5 5 | 1 2 2 2 | 15 27 | 613 | -0.035228 |
| 5 5 7 5 | 6 2 1 2 | 23 27 | 621 | 0.061202 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9919
Printed all single excitations greater than 0.197348
Printed all double excitations greater than 0.032462
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 4485
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC3 excitation energies with Omega= 1.709429
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7222010257 19.6520895880
2 1.6471583756 44.8214594118
3 1.7077918532 46.4713802688
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -196.652510858812434
@@ 3 2 -195.727553508990155
@@ 3 3 -195.666920031318085
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.6521 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2147 %
Double Excitation Contribution (+/-): 0.2011 % / 0.5843 %
||T1||/||T2|| : 11.2399
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 18 | | 0.992010 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 3 3 2 | 6 28 | (-) 627 | -0.027821 |
| 1 5 3 5 | 1 2 1 2 | 8 27 | (-) 606 | 0.018367 |
| 1 5 3 5 | 1 3 1 2 | 8 28 | (-) 629 | -0.033964 |
| 7 5 6 6 | 1 5 1 1 | 10 21 | (+) 1075 | -0.024115 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9934
Printed all single excitations greater than 0.199213
Printed all double excitations greater than 0.017724
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 44.8215 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3433 %
Double Excitation Contribution (+/-): 0.1301 % / 0.5266 %
||T1||/||T2|| : 12.2998
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 | | 0.914472 |
| 5 7 | 2 1 | 19 | | -0.334185 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 3 3 2 | 6 8 | (-) 167 | -0.016273 |
| 7 1 1 5 | 2 3 1 1 | 2 25 | (-) 1658 | -0.018399 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9739
Printed all single excitations greater than 0.199342
Printed all double excitations greater than 0.016207
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 46.4714 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2537 %
Double Excitation Contribution (+/-): 0.1624 % / 0.5838 %
||T1||/||T2|| : 11.5326
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 | | 0.338838 |
| 5 7 | 2 1 | 19 | | 0.924284 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 3 3 2 | 6 28 | (-) 627 | -0.018809 |
| 5 1 3 5 | 1 4 1 2 | 8 31 | (-) 1802 | 0.018307 |
| 3 1 5 5 | 1 3 1 2 | 14 30 | (-) 1785 | 0.019472 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9850
Printed all single excitations greater than 0.199252
Printed all double excitations greater than 0.017277
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.707792
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.722196 19.651950
2 1.647157 44.821429
3 1.707792 46.471388
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -195.666919754251722
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.6519 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2147 %
Double Excitation Contribution (+/-): 0.2011 % / 0.5843 %
||T1||/||T2|| : 11.2399
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 18 | | 0.992010 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 3 3 2 | 6 28 | (-) 627 | -0.027821 |
| 1 5 3 5 | 1 2 1 2 | 8 27 | (-) 606 | 0.018367 |
| 1 5 3 5 | 1 3 1 2 | 8 28 | (-) 629 | -0.033964 |
| 7 5 6 6 | 1 5 1 1 | 10 21 | (+) 1075 | -0.024115 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9934
Printed all single excitations greater than 0.199213
Printed all double excitations greater than 0.017724
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 44.8214 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3433 %
Double Excitation Contribution (+/-): 0.1301 % / 0.5266 %
||T1||/||T2|| : 12.2998
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 | | 0.914476 |
| 5 7 | 2 1 | 19 | | -0.334176 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 3 3 2 | 6 8 | (-) 167 | -0.016273 |
| 7 1 1 5 | 2 3 1 1 | 2 25 | (-) 1658 | -0.018399 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9739
Printed all single excitations greater than 0.199342
Printed all double excitations greater than 0.016207
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 46.4714 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2537 %
Double Excitation Contribution (+/-): 0.1624 % / 0.5838 %
||T1||/||T2|| : 11.5326
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 | | 0.338828 |
| 5 7 | 2 1 | 19 | | 0.924288 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 3 3 2 | 6 28 | (-) 627 | -0.018809 |
| 5 1 3 5 | 1 4 1 2 | 8 31 | (-) 1802 | 0.018307 |
| 3 1 5 5 | 1 3 1 2 | 14 30 | (-) 1785 | 0.019472 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9850
Printed all single excitations greater than 0.199252
Printed all double excitations greater than 0.017277
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.647157
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.722057 19.648181
2 1.647139 44.820919
Converged root to diff. 0.000019 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -195.727573356182177
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.6482 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2162 %
Double Excitation Contribution (+/-): 0.2006 % / 0.5832 %
||T1||/||T2|| : 11.2510
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 18 | | 0.992020 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 3 3 2 | 6 28 | (-) 627 | -0.027782 |
| 1 5 3 5 | 1 2 1 2 | 8 27 | (-) 606 | 0.018340 |
| 1 5 3 5 | 1 3 1 2 | 8 28 | (-) 629 | -0.033924 |
| 7 5 6 6 | 1 5 1 1 | 10 21 | (+) 1075 | -0.024073 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9934
Printed all single excitations greater than 0.199215
Printed all double excitations greater than 0.017706
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 44.8209 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3440 %
Double Excitation Contribution (+/-): 0.1299 % / 0.5262 %
||T1||/||T2|| : 12.3056
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 | | 0.914489 |
| 5 7 | 2 1 | 19 | | -0.334161 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 3 3 2 | 6 8 | (-) 167 | -0.016268 |
| 7 1 1 5 | 2 3 1 1 | 2 25 | (-) 1658 | -0.018392 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9739
Printed all single excitations greater than 0.199343
Printed all double excitations greater than 0.016199
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.722057
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.720400 19.603082
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.720400
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.720397 19.602994
Converged root to diff. 0.000003 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -196.654315104594588
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.6030 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2353 %
Double Excitation Contribution (+/-): 0.1957 % / 0.5690 %
||T1||/||T2|| : 11.3918
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 18 | | 0.992134 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 3 3 2 | 6 28 | (-) 627 | -0.027239 |
| 1 5 3 5 | 1 2 1 2 | 8 27 | (-) 606 | 0.017981 |
| 1 5 3 5 | 1 3 1 2 | 8 28 | (-) 629 | -0.033330 |
| 7 5 6 6 | 1 5 1 1 | 10 21 | (+) 1075 | -0.023524 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9935
Printed all single excitations greater than 0.199234
Printed all double excitations greater than 0.017489
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1994
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC3 excitation energies with Omega= 1.821439
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.3101786624 35.6517749671
2 1.3226474604 35.9910682200
3 1.6101842888 43.8153433327
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -196.064533222110754
@@ 4 2 -196.052064424117361
@@ 4 3 -195.764527595695256
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 35.6518 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5441 %
Double Excitation Contribution : 1.4559 %
||T1||/||T2|| : 8.2270
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 12 | | -0.697648 |
| 7 6 | 1 1 | 10 | | 0.697648 |
+-----------------------------------------------------------------------------+
| 7 2 5 1 | 1 2 2 3 | 15 6 | 130 | -0.010525 |
| 8 2 6 1 | 1 1 1 3 | 17 5 | 109 | -0.006995 |
| 8 2 6 1 | 1 2 1 3 | 17 6 | 132 | -0.005496 |
| 5 2 7 1 | 2 2 1 3 | 19 6 | 134 | -0.005148 |
| 7 1 5 2 | 1 1 2 1 | 15 7 | 153 | -0.009798 |
| 7 1 5 2 | 1 2 2 1 | 15 8 | 176 | 0.005228 |
| 7 1 5 2 | 1 4 2 1 | 15 10 | 222 | 0.009798 |
| 8 1 6 2 | 1 1 1 1 | 17 7 | 155 | -0.005389 |
| 8 1 6 2 | 1 4 1 1 | 17 10 | 224 | 0.005389 |
| 5 1 7 2 | 2 1 1 1 | 19 7 | 157 | -0.006907 |
| 5 1 7 2 | 2 4 1 1 | 19 10 | 226 | 0.006907 |
| 3 6 1 5 | 2 1 3 2 | 6 15 | 328 | 0.010525 |
| 4 6 2 5 | 1 1 1 2 | 7 15 | 329 | -0.005228 |
| 1 6 3 5 | 2 1 1 2 | 9 15 | 331 | 0.009798 |
| 1 6 3 5 | 5 1 1 2 | 12 15 | 334 | 0.009798 |
| 8 6 6 5 | 1 1 1 2 | 17 15 | 339 | 0.011276 |
| 5 6 7 5 | 3 1 1 2 | 20 15 | 342 | -0.011616 |
| 5 6 7 5 | 6 1 1 2 | 23 15 | 345 | 0.011616 |
| 3 5 1 6 | 1 2 3 1 | 5 18 | 396 | 0.006995 |
| 3 5 1 6 | 2 2 3 1 | 6 18 | 397 | 0.005496 |
| 3 5 1 6 | 2 4 3 1 | 6 20 | 443 | 0.005148 |
| 1 5 3 6 | 2 2 1 1 | 9 18 | 400 | 0.005389 |
| 1 5 3 6 | 5 2 1 1 | 12 18 | 403 | 0.005389 |
| 1 5 3 6 | 2 4 1 1 | 9 20 | 446 | 0.006907 |
| 1 5 3 6 | 5 4 1 1 | 12 20 | 449 | 0.006907 |
| 7 5 5 6 | 1 1 2 1 | 15 17 | 383 | -0.011616 |
| 7 5 5 6 | 1 2 2 1 | 15 18 | 406 | -0.011276 |
| 7 5 5 6 | 1 5 2 1 | 15 21 | 475 | -0.011616 |
| 8 5 6 6 | 1 1 1 1 | 17 17 | 385 | -0.007255 |
| 8 5 6 6 | 1 5 1 1 | 17 21 | 477 | -0.007255 |
| 5 5 7 6 | 2 1 1 1 | 19 17 | 387 | -0.008219 |
| 5 5 7 6 | 3 2 1 1 | 20 18 | 411 | -0.007255 |
| 5 5 7 6 | 6 2 1 1 | 23 18 | 414 | 0.007255 |
| 5 5 7 6 | 3 4 1 1 | 20 20 | 457 | -0.008219 |
| 5 5 7 6 | 6 4 1 1 | 23 20 | 460 | 0.008219 |
| 5 5 7 6 | 2 5 1 1 | 19 21 | 479 | -0.008219 |
| 4 1 1 1 | 1 1 2 2 | 2 6 | 596 | -0.006117 |
| 3 1 2 1 | 1 1 1 2 | 4 6 | 598 | 0.006117 |
| 8 1 5 1 | 1 1 2 3 | 9 11 | 668 | -0.005980 |
| 7 1 6 1 | 2 3 1 2 | 11 8 | 631 | -0.005974 |
| 6 1 7 1 | 2 3 1 2 | 13 8 | 633 | 0.005974 |
| 6 2 7 2 | 1 1 1 1 | 12 16 | 736 | 0.005980 |
| 4 5 1 5 | 1 6 2 1 | 2 25 | 843 | 0.007631 |
| 4 5 1 5 | 1 1 1 2 | 1 26 | 855 | -0.007865 |
| 4 5 1 5 | 1 1 2 2 | 2 26 | 856 | 0.011432 |
| 4 5 1 5 | 1 1 3 2 | 3 26 | 857 | 0.005974 |
| 4 5 1 5 | 1 2 3 2 | 3 27 | 870 | 0.013895 |
| 4 5 1 5 | 1 6 3 2 | 3 31 | 922 | 0.006117 |
| 3 5 2 5 | 2 2 1 2 | 5 27 | 872 | 0.004862 |
| 2 5 3 5 | 1 1 1 2 | 6 26 | 860 | -0.014164 |
| 2 5 3 5 | 1 2 1 2 | 6 27 | 873 | -0.007631 |
| 2 5 3 5 | 1 6 1 2 | 6 31 | 925 | 0.007865 |
| 2 5 3 5 | 2 6 1 2 | 7 31 | 926 | -0.011432 |
| 8 5 5 5 | 1 1 1 2 | 8 26 | 862 | -0.010426 |
| 8 5 5 5 | 1 2 2 2 | 9 27 | 876 | 0.023311 |
| 8 5 5 5 | 1 6 1 2 | 8 31 | 927 | 0.005974 |
| 7 5 6 5 | 2 6 1 1 | 11 25 | 852 | 0.006117 |
| 7 5 6 5 | 2 2 1 2 | 11 27 | 878 | 0.023311 |
| 7 5 6 5 | 2 6 1 2 | 11 31 | 930 | 0.010426 |
| 6 5 7 5 | 2 5 1 1 | 13 24 | 841 | -0.007631 |
| 6 5 7 5 | 2 6 1 2 | 13 31 | 932 | 0.014164 |
| 4 6 1 6 | 1 2 1 1 | 1 33 | 946 | -0.023311 |
| 4 6 1 6 | 1 2 3 1 | 3 33 | 948 | -0.023311 |
| 8 6 5 6 | 1 1 1 1 | 8 32 | 940 | -0.013895 |
| 7 6 6 6 | 1 1 1 1 | 10 32 | 942 | -0.004862 |
| 7 6 6 6 | 2 1 1 1 | 11 32 | 943 | -0.007631 |
| 7 6 1 1 | 2 1 3 3 | 6 5 | 1082 | 0.004950 |
| 7 6 1 1 | 1 2 3 3 | 5 6 | 1104 | -0.004950 |
| 3 6 5 1 | 2 1 2 3 | 17 5 | 1093 | 0.007904 |
| 1 6 7 1 | 2 1 1 2 | 20 3 | 1050 | 0.006039 |
| 1 6 7 1 | 5 1 1 2 | 23 3 | 1053 | 0.006039 |
| 1 6 7 1 | 1 1 1 3 | 19 5 | 1095 | 0.005742 |
| 1 6 7 1 | 2 1 1 3 | 20 5 | 1096 | 0.007953 |
| 1 6 7 1 | 5 1 1 3 | 23 5 | 1099 | 0.007953 |
| 7 2 1 5 | 1 2 3 2 | 5 17 | 1357 | -0.007904 |
| 1 2 7 5 | 1 2 1 2 | 19 17 | 1371 | -0.005509 |
| 7 1 1 6 | 1 1 2 1 | 3 18 | 1378 | -0.006039 |
| 7 1 1 6 | 1 1 3 1 | 5 18 | 1380 | -0.007953 |
| 7 1 1 6 | 1 3 3 1 | 5 20 | 1426 | -0.005742 |
| 7 1 1 6 | 1 4 2 1 | 3 21 | 1447 | 0.006039 |
| 7 1 1 6 | 1 4 3 1 | 5 21 | 1449 | 0.007953 |
| 3 1 5 6 | 2 3 2 1 | 17 20 | 1438 | 0.005509 |
| 1 1 7 6 | 1 1 1 1 | 19 18 | 1394 | -0.008601 |
| 1 1 7 6 | 2 3 1 1 | 20 20 | 1441 | 0.008601 |
| 1 1 7 6 | 5 3 1 1 | 23 20 | 1444 | 0.008601 |
| 1 1 7 6 | 1 4 1 1 | 19 21 | 1463 | 0.008601 |
| 8 5 1 1 | 1 6 1 2 | 1 12 | 1657 | 0.012004 |
| 8 5 1 1 | 1 5 1 3 | 1 17 | 1722 | -0.013129 |
| 7 5 2 1 | 2 4 1 2 | 5 10 | 1635 | 0.013681 |
| 7 5 2 1 | 2 3 1 3 | 5 15 | 1700 | -0.006476 |
| 7 5 2 1 | 1 4 1 3 | 4 16 | 1712 | -0.014340 |
| 7 5 2 1 | 2 5 1 3 | 5 17 | 1726 | 0.012516 |
| 6 5 3 1 | 2 5 1 2 | 7 11 | 1650 | 0.013129 |
| 6 5 3 1 | 1 3 1 3 | 6 15 | 1701 | 0.009772 |
| 6 5 3 1 | 2 3 1 3 | 7 15 | 1702 | -0.008590 |
| 6 5 3 1 | 1 4 1 3 | 6 16 | 1714 | -0.014340 |
| 6 5 3 1 | 1 5 1 3 | 6 17 | 1727 | -0.012004 |
| 6 5 3 1 | 2 5 1 3 | 7 17 | 1728 | 0.014032 |
| 4 5 5 1 | 1 5 1 3 | 8 17 | 1729 | -0.014260 |
| 3 5 6 1 | 2 3 1 2 | 11 9 | 1628 | 0.006476 |
| 3 5 6 1 | 1 4 1 2 | 10 10 | 1640 | 0.014340 |
| 3 5 6 1 | 2 5 1 2 | 11 11 | 1654 | -0.014032 |
| 2 5 7 1 | 1 3 1 2 | 12 9 | 1629 | -0.009772 |
| 2 5 7 1 | 2 3 1 2 | 13 9 | 1630 | 0.008590 |
| 2 5 7 1 | 1 4 1 2 | 12 10 | 1642 | 0.014340 |
| 2 5 7 1 | 1 5 1 2 | 12 11 | 1655 | 0.014260 |
| 2 5 7 1 | 2 5 1 2 | 13 11 | 1656 | -0.012516 |
| 2 5 7 1 | 1 3 1 3 | 12 15 | 1707 | -0.013681 |
| 8 1 1 5 | 1 1 2 2 | 2 28 | 1866 | 0.006812 |
| 8 1 1 5 | 1 5 1 2 | 1 32 | 1917 | 0.007435 |
| 8 1 1 5 | 1 5 2 2 | 2 32 | 1918 | -0.005357 |
| 7 1 2 5 | 2 5 1 1 | 5 27 | 1856 | 0.008491 |
| 6 1 3 5 | 2 4 1 1 | 7 26 | 1845 | -0.007435 |
| 6 1 3 5 | 2 5 1 1 | 7 27 | 1858 | 0.006975 |
| 6 1 3 5 | 2 1 1 2 | 7 28 | 1871 | 0.009681 |
| 6 1 3 5 | 2 5 1 2 | 7 32 | 1923 | -0.011061 |
| 4 1 5 5 | 1 4 1 1 | 8 26 | 1846 | 0.005357 |
| 4 1 5 5 | 1 1 2 2 | 9 28 | 1873 | 0.011737 |
| 2 1 7 5 | 2 4 1 1 | 13 26 | 1851 | 0.011061 |
| 2 1 7 5 | 1 5 1 2 | 12 32 | 1928 | -0.006975 |
| 8 2 1 6 | 1 1 1 1 | 1 33 | 1930 | -0.008491 |
| 8 2 1 6 | 1 2 1 1 | 1 34 | 1943 | -0.011737 |
| 8 2 1 6 | 1 2 3 1 | 3 34 | 1945 | -0.009681 |
| 4 2 5 6 | 1 1 2 1 | 9 33 | 1938 | -0.006812 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9928
Printed all single excitations greater than 0.198539
Printed all double excitations greater than 0.004827
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 35.9911 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4085 %
Double Excitation Contribution : 1.5915 %
||T1||/||T2|| : 7.8635
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 12 | | 0.698616 |
| 7 6 | 1 1 | 10 | | 0.698616 |
+-----------------------------------------------------------------------------+
| 8 5 5 5 | 1 2 2 2 | 9 27 | 876 | 0.030606 |
| 4 6 1 6 | 1 2 3 1 | 3 33 | 948 | 0.030606 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9889
Printed all single excitations greater than 0.198402
Printed all double excitations greater than 0.025231
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 43.8153 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0124 %
Double Excitation Contribution : 99.9876 %
||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 | | -0.002510 |
| 3 2 | 1 1 | 4 | | -0.002510 |
| 6 7 | 1 1 | 12 | | 0.007365 |
| 7 6 | 1 1 | 10 | | 0.007365 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 17 18 | 408 | 0.951095 |
| 4 1 6 6 | 1 2 1 1 | 18 19 | 1416 | -0.233430 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9794
Printed all single excitations greater than 0.002225
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= 1.610184
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.310145 35.650863
2 1.322617 35.990235
3 1.621580 44.125430
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.621580
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.310148 35.650933
2 1.322619 35.990301
3 1.621001 44.109687
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.621001
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.310148 35.650929
2 1.322619 35.990297
3 1.621031 44.110490
Converged root to diff. -0.000030 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -195.753681172056702
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 35.6509 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5472 %
Double Excitation Contribution : 1.4528 %
||T1||/||T2|| : 8.2361
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 12 | | -0.697662 |
| 7 6 | 1 1 | 10 | | 0.697662 |
+-----------------------------------------------------------------------------+
| 7 2 5 1 | 1 2 2 3 | 15 6 | 130 | -0.010522 |
| 8 2 6 1 | 1 1 1 3 | 17 5 | 109 | -0.006973 |
| 8 2 6 1 | 1 2 1 3 | 17 6 | 132 | -0.005491 |
| 5 2 7 1 | 2 2 1 3 | 19 6 | 134 | -0.005147 |
| 7 1 5 2 | 1 1 2 1 | 15 7 | 153 | -0.009795 |
| 7 1 5 2 | 1 2 2 1 | 15 8 | 176 | 0.005219 |
| 7 1 5 2 | 1 4 2 1 | 15 10 | 222 | 0.009795 |
| 8 1 6 2 | 1 1 1 1 | 17 7 | 155 | -0.005385 |
| 8 1 6 2 | 1 4 1 1 | 17 10 | 224 | 0.005385 |
| 5 1 7 2 | 2 1 1 1 | 19 7 | 157 | -0.006906 |
| 5 1 7 2 | 2 4 1 1 | 19 10 | 226 | 0.006906 |
| 3 6 1 5 | 2 1 3 2 | 6 15 | 328 | 0.010522 |
| 4 6 2 5 | 1 1 1 2 | 7 15 | 329 | -0.005219 |
| 1 6 3 5 | 2 1 1 2 | 9 15 | 331 | 0.009795 |
| 1 6 3 5 | 5 1 1 2 | 12 15 | 334 | 0.009795 |
| 8 6 6 5 | 1 1 1 2 | 17 15 | 339 | 0.011256 |
| 5 6 7 5 | 3 1 1 2 | 20 15 | 342 | -0.011613 |
| 5 6 7 5 | 6 1 1 2 | 23 15 | 345 | 0.011613 |
| 3 5 1 6 | 1 2 3 1 | 5 18 | 396 | 0.006973 |
| 3 5 1 6 | 2 2 3 1 | 6 18 | 397 | 0.005491 |
| 3 5 1 6 | 2 4 3 1 | 6 20 | 443 | 0.005147 |
| 1 5 3 6 | 2 2 1 1 | 9 18 | 400 | 0.005385 |
| 1 5 3 6 | 5 2 1 1 | 12 18 | 403 | 0.005385 |
| 1 5 3 6 | 2 4 1 1 | 9 20 | 446 | 0.006906 |
| 1 5 3 6 | 5 4 1 1 | 12 20 | 449 | 0.006906 |
| 7 5 5 6 | 1 1 2 1 | 15 17 | 383 | -0.011613 |
| 7 5 5 6 | 1 2 2 1 | 15 18 | 406 | -0.011256 |
| 7 5 5 6 | 1 5 2 1 | 15 21 | 475 | -0.011613 |
| 8 5 6 6 | 1 1 1 1 | 17 17 | 385 | -0.007249 |
| 8 5 6 6 | 1 5 1 1 | 17 21 | 477 | -0.007249 |
| 5 5 7 6 | 2 1 1 1 | 19 17 | 387 | -0.008218 |
| 5 5 7 6 | 3 2 1 1 | 20 18 | 411 | -0.007249 |
| 5 5 7 6 | 6 2 1 1 | 23 18 | 414 | 0.007249 |
| 5 5 7 6 | 3 4 1 1 | 20 20 | 457 | -0.008218 |
| 5 5 7 6 | 6 4 1 1 | 23 20 | 460 | 0.008218 |
| 5 5 7 6 | 2 5 1 1 | 19 21 | 479 | -0.008218 |
| 4 1 1 1 | 1 1 2 2 | 2 6 | 596 | -0.006114 |
| 3 1 2 1 | 1 1 1 2 | 4 6 | 598 | 0.006114 |
| 8 1 5 1 | 1 1 2 3 | 9 11 | 668 | -0.005992 |
| 7 1 6 1 | 2 3 1 2 | 11 8 | 631 | -0.005971 |
| 6 1 7 1 | 2 3 1 2 | 13 8 | 633 | 0.005971 |
| 6 2 7 2 | 1 1 1 1 | 12 16 | 736 | 0.005992 |
| 4 5 1 5 | 1 6 2 1 | 2 25 | 843 | 0.007628 |
| 4 5 1 5 | 1 1 1 2 | 1 26 | 855 | -0.007858 |
| 4 5 1 5 | 1 1 2 2 | 2 26 | 856 | 0.011415 |
| 4 5 1 5 | 1 1 3 2 | 3 26 | 857 | 0.005971 |
| 4 5 1 5 | 1 2 3 2 | 3 27 | 870 | 0.013866 |
| 4 5 1 5 | 1 6 3 2 | 3 31 | 922 | 0.006114 |
| 3 5 2 5 | 2 2 1 2 | 5 27 | 872 | 0.004864 |
| 2 5 3 5 | 1 1 1 2 | 6 26 | 860 | -0.014151 |
| 2 5 3 5 | 1 2 1 2 | 6 27 | 873 | -0.007628 |
| 2 5 3 5 | 1 6 1 2 | 6 31 | 925 | 0.007858 |
| 2 5 3 5 | 2 6 1 2 | 7 31 | 926 | -0.011415 |
| 8 5 5 5 | 1 1 1 2 | 8 26 | 862 | -0.010416 |
| 8 5 5 5 | 1 2 2 2 | 9 27 | 876 | 0.023268 |
| 8 5 5 5 | 1 6 1 2 | 8 31 | 927 | 0.005971 |
| 7 5 6 5 | 2 6 1 1 | 11 25 | 852 | 0.006114 |
| 7 5 6 5 | 2 2 1 2 | 11 27 | 878 | 0.023268 |
| 7 5 6 5 | 2 6 1 2 | 11 31 | 930 | 0.010416 |
| 6 5 7 5 | 2 5 1 1 | 13 24 | 841 | -0.007628 |
| 6 5 7 5 | 2 6 1 2 | 13 31 | 932 | 0.014151 |
| 4 6 1 6 | 1 2 1 1 | 1 33 | 946 | -0.023268 |
| 4 6 1 6 | 1 2 3 1 | 3 33 | 948 | -0.023268 |
| 8 6 5 6 | 1 1 1 1 | 8 32 | 940 | -0.013866 |
| 7 6 6 6 | 1 1 1 1 | 10 32 | 942 | -0.004864 |
| 7 6 6 6 | 2 1 1 1 | 11 32 | 943 | -0.007628 |
| 7 6 1 1 | 2 1 3 3 | 6 5 | 1082 | 0.004950 |
| 7 6 1 1 | 1 2 3 3 | 5 6 | 1104 | -0.004950 |
| 3 6 5 1 | 2 1 2 3 | 17 5 | 1093 | 0.007901 |
| 1 6 7 1 | 2 1 1 2 | 20 3 | 1050 | 0.006037 |
| 1 6 7 1 | 5 1 1 2 | 23 3 | 1053 | 0.006037 |
| 1 6 7 1 | 1 1 1 3 | 19 5 | 1095 | 0.005737 |
| 1 6 7 1 | 2 1 1 3 | 20 5 | 1096 | 0.007949 |
| 1 6 7 1 | 5 1 1 3 | 23 5 | 1099 | 0.007949 |
| 7 2 1 5 | 1 2 3 2 | 5 17 | 1357 | -0.007901 |
| 1 2 7 5 | 1 2 1 2 | 19 17 | 1371 | -0.005507 |
| 7 1 1 6 | 1 1 2 1 | 3 18 | 1378 | -0.006037 |
| 7 1 1 6 | 1 1 3 1 | 5 18 | 1380 | -0.007949 |
| 7 1 1 6 | 1 3 3 1 | 5 20 | 1426 | -0.005737 |
| 7 1 1 6 | 1 4 2 1 | 3 21 | 1447 | 0.006037 |
| 7 1 1 6 | 1 4 3 1 | 5 21 | 1449 | 0.007949 |
| 3 1 5 6 | 2 3 2 1 | 17 20 | 1438 | 0.005507 |
| 1 1 7 6 | 1 1 1 1 | 19 18 | 1394 | -0.008593 |
| 1 1 7 6 | 2 3 1 1 | 20 20 | 1441 | 0.008593 |
| 1 1 7 6 | 5 3 1 1 | 23 20 | 1444 | 0.008593 |
| 1 1 7 6 | 1 4 1 1 | 19 21 | 1463 | 0.008593 |
| 8 5 1 1 | 1 6 1 2 | 1 12 | 1657 | 0.012000 |
| 8 5 1 1 | 1 5 1 3 | 1 17 | 1722 | -0.013114 |
| 7 5 2 1 | 2 4 1 2 | 5 10 | 1635 | 0.013672 |
| 7 5 2 1 | 2 3 1 3 | 5 15 | 1700 | -0.006470 |
| 7 5 2 1 | 1 4 1 3 | 4 16 | 1712 | -0.014324 |
| 7 5 2 1 | 2 5 1 3 | 5 17 | 1726 | 0.012494 |
| 6 5 3 1 | 2 5 1 2 | 7 11 | 1650 | 0.013114 |
| 6 5 3 1 | 1 3 1 3 | 6 15 | 1701 | 0.009769 |
| 6 5 3 1 | 2 3 1 3 | 7 15 | 1702 | -0.008589 |
| 6 5 3 1 | 1 4 1 3 | 6 16 | 1714 | -0.014324 |
| 6 5 3 1 | 1 5 1 3 | 6 17 | 1727 | -0.012000 |
| 6 5 3 1 | 2 5 1 3 | 7 17 | 1728 | 0.014013 |
| 4 5 5 1 | 1 5 1 3 | 8 17 | 1729 | -0.014256 |
| 3 5 6 1 | 2 3 1 2 | 11 9 | 1628 | 0.006470 |
| 3 5 6 1 | 1 4 1 2 | 10 10 | 1640 | 0.014324 |
| 3 5 6 1 | 2 5 1 2 | 11 11 | 1654 | -0.014013 |
| 2 5 7 1 | 1 3 1 2 | 12 9 | 1629 | -0.009769 |
| 2 5 7 1 | 2 3 1 2 | 13 9 | 1630 | 0.008589 |
| 2 5 7 1 | 1 4 1 2 | 12 10 | 1642 | 0.014324 |
| 2 5 7 1 | 1 5 1 2 | 12 11 | 1655 | 0.014256 |
| 2 5 7 1 | 2 5 1 2 | 13 11 | 1656 | -0.012494 |
| 2 5 7 1 | 1 3 1 3 | 12 15 | 1707 | -0.013672 |
| 8 1 1 5 | 1 1 2 2 | 2 28 | 1866 | 0.006781 |
| 8 1 1 5 | 1 5 1 2 | 1 32 | 1917 | 0.007431 |
| 8 1 1 5 | 1 5 2 2 | 2 32 | 1918 | -0.005357 |
| 7 1 2 5 | 2 5 1 1 | 5 27 | 1856 | 0.008447 |
| 6 1 3 5 | 2 4 1 1 | 7 26 | 1845 | -0.007431 |
| 6 1 3 5 | 2 5 1 1 | 7 27 | 1858 | 0.006929 |
| 6 1 3 5 | 2 1 1 2 | 7 28 | 1871 | 0.009677 |
| 6 1 3 5 | 2 5 1 2 | 7 32 | 1923 | -0.011045 |
| 4 1 5 5 | 1 4 1 1 | 8 26 | 1846 | 0.005357 |
| 4 1 5 5 | 1 1 2 2 | 9 28 | 1873 | 0.011732 |
| 2 1 7 5 | 2 4 1 1 | 13 26 | 1851 | 0.011045 |
| 2 1 7 5 | 1 5 1 2 | 12 32 | 1928 | -0.006929 |
| 8 2 1 6 | 1 1 1 1 | 1 33 | 1930 | -0.008447 |
| 8 2 1 6 | 1 2 1 1 | 1 34 | 1943 | -0.011732 |
| 8 2 1 6 | 1 2 3 1 | 3 34 | 1945 | -0.009677 |
| 4 2 5 6 | 1 1 2 1 | 9 33 | 1938 | -0.006781 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9928
Printed all single excitations greater than 0.198542
Printed all double excitations greater than 0.004821
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 35.9903 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4130 %
Double Excitation Contribution : 1.5870 %
||T1||/||T2|| : 7.8748
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 12 | | 0.698634 |
| 7 6 | 1 1 | 10 | | 0.698634 |
+-----------------------------------------------------------------------------+
| 8 5 5 5 | 1 2 2 2 | 9 27 | 876 | 0.030557 |
| 4 6 1 6 | 1 2 3 1 | 3 33 | 948 | 0.030557 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9890
Printed all single excitations greater than 0.198407
Printed all double excitations greater than 0.025195
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 44.1105 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0134 %
Double Excitation Contribution : 99.9866 %
||T1||/||T2|| : 0.0116
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 | | -0.002619 |
| 3 2 | 1 1 | 4 | | -0.002619 |
| 6 7 | 1 1 | 12 | | 0.007658 |
| 7 6 | 1 1 | 10 | | 0.007658 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 17 18 | 408 | 0.950170 |
| 4 1 6 6 | 1 2 1 1 | 18 19 | 1416 | -0.235304 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9789
Printed all single excitations greater than 0.002312
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= 1.322619
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.310109 35.649877
2 1.322584 35.989355
Converged root to diff. 0.000035 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -196.052127391447584
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 35.6499 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5512 %
Double Excitation Contribution : 1.4488 %
||T1||/||T2|| : 8.2477
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 12 | | -0.697677 |
| 7 6 | 1 1 | 10 | | 0.697677 |
+-----------------------------------------------------------------------------+
| 7 2 5 1 | 1 2 2 3 | 15 6 | 130 | -0.010517 |
| 8 2 6 1 | 1 1 1 3 | 17 5 | 109 | -0.006945 |
| 8 2 6 1 | 1 2 1 3 | 17 6 | 132 | -0.005486 |
| 5 2 7 1 | 2 2 1 3 | 19 6 | 134 | -0.005145 |
| 7 1 5 2 | 1 1 2 1 | 15 7 | 153 | -0.009790 |
| 7 1 5 2 | 1 2 2 1 | 15 8 | 176 | 0.005209 |
| 7 1 5 2 | 1 4 2 1 | 15 10 | 222 | 0.009790 |
| 8 1 6 2 | 1 1 1 1 | 17 7 | 155 | -0.005381 |
| 8 1 6 2 | 1 4 1 1 | 17 10 | 224 | 0.005381 |
| 5 1 7 2 | 2 1 1 1 | 19 7 | 157 | -0.006904 |
| 5 1 7 2 | 2 4 1 1 | 19 10 | 226 | 0.006904 |
| 3 6 1 5 | 2 1 3 2 | 6 15 | 328 | 0.010517 |
| 4 6 2 5 | 1 1 1 2 | 7 15 | 329 | -0.005209 |
| 1 6 3 5 | 2 1 1 2 | 9 15 | 331 | 0.009790 |
| 1 6 3 5 | 5 1 1 2 | 12 15 | 334 | 0.009790 |
| 8 6 6 5 | 1 1 1 2 | 17 15 | 339 | 0.011231 |
| 5 6 7 5 | 3 1 1 2 | 20 15 | 342 | -0.011609 |
| 5 6 7 5 | 6 1 1 2 | 23 15 | 345 | 0.011609 |
| 3 5 1 6 | 1 2 3 1 | 5 18 | 396 | 0.006945 |
| 3 5 1 6 | 2 2 3 1 | 6 18 | 397 | 0.005486 |
| 3 5 1 6 | 2 4 3 1 | 6 20 | 443 | 0.005145 |
| 1 5 3 6 | 2 2 1 1 | 9 18 | 400 | 0.005381 |
| 1 5 3 6 | 5 2 1 1 | 12 18 | 403 | 0.005381 |
| 1 5 3 6 | 2 4 1 1 | 9 20 | 446 | 0.006904 |
| 1 5 3 6 | 5 4 1 1 | 12 20 | 449 | 0.006904 |
| 7 5 5 6 | 1 1 2 1 | 15 17 | 383 | -0.011609 |
| 7 5 5 6 | 1 2 2 1 | 15 18 | 406 | -0.011231 |
| 7 5 5 6 | 1 5 2 1 | 15 21 | 475 | -0.011609 |
| 8 5 6 6 | 1 1 1 1 | 17 17 | 385 | -0.007243 |
| 8 5 6 6 | 1 5 1 1 | 17 21 | 477 | -0.007243 |
| 5 5 7 6 | 2 1 1 1 | 19 17 | 387 | -0.008216 |
| 5 5 7 6 | 3 2 1 1 | 20 18 | 411 | -0.007243 |
| 5 5 7 6 | 6 2 1 1 | 23 18 | 414 | 0.007243 |
| 5 5 7 6 | 3 4 1 1 | 20 20 | 457 | -0.008216 |
| 5 5 7 6 | 6 4 1 1 | 23 20 | 460 | 0.008216 |
| 5 5 7 6 | 2 5 1 1 | 19 21 | 479 | -0.008216 |
| 4 1 1 1 | 1 1 2 2 | 2 6 | 596 | -0.006111 |
| 3 1 2 1 | 1 1 1 2 | 4 6 | 598 | 0.006111 |
| 8 1 5 1 | 1 1 2 3 | 9 11 | 668 | -0.006007 |
| 7 1 6 1 | 2 3 1 2 | 11 8 | 631 | -0.005967 |
| 6 1 7 1 | 2 3 1 2 | 13 8 | 633 | 0.005967 |
| 6 2 7 2 | 1 1 1 1 | 12 16 | 736 | 0.006007 |
| 4 5 1 5 | 1 6 2 1 | 2 25 | 843 | 0.007624 |
| 4 5 1 5 | 1 1 1 2 | 1 26 | 855 | -0.007851 |
| 4 5 1 5 | 1 1 2 2 | 2 26 | 856 | 0.011398 |
| 4 5 1 5 | 1 1 3 2 | 3 26 | 857 | 0.005967 |
| 4 5 1 5 | 1 2 3 2 | 3 27 | 870 | 0.013835 |
| 4 5 1 5 | 1 6 3 2 | 3 31 | 922 | 0.006111 |
| 3 5 2 5 | 2 2 1 2 | 5 27 | 872 | 0.004866 |
| 2 5 3 5 | 1 1 1 2 | 6 26 | 860 | -0.014140 |
| 2 5 3 5 | 1 2 1 2 | 6 27 | 873 | -0.007624 |
| 2 5 3 5 | 1 6 1 2 | 6 31 | 925 | 0.007851 |
| 2 5 3 5 | 2 6 1 2 | 7 31 | 926 | -0.011398 |
| 8 5 5 5 | 1 1 1 2 | 8 26 | 862 | -0.010412 |
| 8 5 5 5 | 1 2 2 2 | 9 27 | 876 | 0.023211 |
| 8 5 5 5 | 1 6 1 2 | 8 31 | 927 | 0.005967 |
| 7 5 6 5 | 2 6 1 1 | 11 25 | 852 | 0.006111 |
| 7 5 6 5 | 2 2 1 2 | 11 27 | 878 | 0.023211 |
| 7 5 6 5 | 2 6 1 2 | 11 31 | 930 | 0.010412 |
| 6 5 7 5 | 2 5 1 1 | 13 24 | 841 | -0.007624 |
| 6 5 7 5 | 2 6 1 2 | 13 31 | 932 | 0.014140 |
| 4 6 1 6 | 1 2 1 1 | 1 33 | 946 | -0.023211 |
| 4 6 1 6 | 1 2 3 1 | 3 33 | 948 | -0.023211 |
| 8 6 5 6 | 1 1 1 1 | 8 32 | 940 | -0.013835 |
| 7 6 6 6 | 1 1 1 1 | 10 32 | 942 | -0.004866 |
| 7 6 6 6 | 2 1 1 1 | 11 32 | 943 | -0.007624 |
| 7 6 1 1 | 2 1 3 3 | 6 5 | 1082 | 0.004951 |
| 7 6 1 1 | 1 2 3 3 | 5 6 | 1104 | -0.004951 |
| 3 6 5 1 | 2 1 2 3 | 17 5 | 1093 | 0.007896 |
| 1 6 7 1 | 2 1 1 2 | 20 3 | 1050 | 0.006034 |
| 1 6 7 1 | 5 1 1 2 | 23 3 | 1053 | 0.006034 |
| 1 6 7 1 | 1 1 1 3 | 19 5 | 1095 | 0.005730 |
| 1 6 7 1 | 2 1 1 3 | 20 5 | 1096 | 0.007944 |
| 1 6 7 1 | 5 1 1 3 | 23 5 | 1099 | 0.007944 |
| 7 2 1 5 | 1 2 3 2 | 5 17 | 1357 | -0.007896 |
| 1 2 7 5 | 1 2 1 2 | 19 17 | 1371 | -0.005505 |
| 7 1 1 6 | 1 1 2 1 | 3 18 | 1378 | -0.006034 |
| 7 1 1 6 | 1 1 3 1 | 5 18 | 1380 | -0.007944 |
| 7 1 1 6 | 1 3 3 1 | 5 20 | 1426 | -0.005730 |
| 7 1 1 6 | 1 4 2 1 | 3 21 | 1447 | 0.006034 |
| 7 1 1 6 | 1 4 3 1 | 5 21 | 1449 | 0.007944 |
| 3 1 5 6 | 2 3 2 1 | 17 20 | 1438 | 0.005505 |
| 1 1 7 6 | 1 1 1 1 | 19 18 | 1394 | -0.008584 |
| 1 1 7 6 | 2 3 1 1 | 20 20 | 1441 | 0.008584 |
| 1 1 7 6 | 5 3 1 1 | 23 20 | 1444 | 0.008584 |
| 1 1 7 6 | 1 4 1 1 | 19 21 | 1463 | 0.008584 |
| 8 5 1 1 | 1 6 1 2 | 1 12 | 1657 | 0.011990 |
| 8 5 1 1 | 1 5 1 3 | 1 17 | 1722 | -0.013095 |
| 7 5 2 1 | 2 4 1 2 | 5 10 | 1635 | 0.013660 |
| 7 5 2 1 | 2 3 1 3 | 5 15 | 1700 | -0.006461 |
| 7 5 2 1 | 1 4 1 3 | 4 16 | 1712 | -0.014306 |
| 7 5 2 1 | 2 5 1 3 | 5 17 | 1726 | 0.012470 |
| 6 5 3 1 | 2 5 1 2 | 7 11 | 1650 | 0.013095 |
| 6 5 3 1 | 1 3 1 3 | 6 15 | 1701 | 0.009760 |
| 6 5 3 1 | 2 3 1 3 | 7 15 | 1702 | -0.008585 |
| 6 5 3 1 | 1 4 1 3 | 6 16 | 1714 | -0.014306 |
| 6 5 3 1 | 1 5 1 3 | 6 17 | 1727 | -0.011990 |
| 6 5 3 1 | 2 5 1 3 | 7 17 | 1728 | 0.013989 |
| 4 5 5 1 | 1 5 1 3 | 8 17 | 1729 | -0.014246 |
| 3 5 6 1 | 2 3 1 2 | 11 9 | 1628 | 0.006461 |
| 3 5 6 1 | 1 4 1 2 | 10 10 | 1640 | 0.014306 |
| 3 5 6 1 | 2 5 1 2 | 11 11 | 1654 | -0.013989 |
| 2 5 7 1 | 1 3 1 2 | 12 9 | 1629 | -0.009760 |
| 2 5 7 1 | 2 3 1 2 | 13 9 | 1630 | 0.008585 |
| 2 5 7 1 | 1 4 1 2 | 12 10 | 1642 | 0.014306 |
| 2 5 7 1 | 1 5 1 2 | 12 11 | 1655 | 0.014246 |
| 2 5 7 1 | 2 5 1 2 | 13 11 | 1656 | -0.012470 |
| 2 5 7 1 | 1 3 1 3 | 12 15 | 1707 | -0.013660 |
| 8 1 1 5 | 1 1 2 2 | 2 28 | 1866 | 0.006743 |
| 8 1 1 5 | 1 5 1 2 | 1 32 | 1917 | 0.007424 |
| 8 1 1 5 | 1 5 2 2 | 2 32 | 1918 | -0.005355 |
| 7 1 2 5 | 2 5 1 1 | 5 27 | 1856 | 0.008396 |
| 6 1 3 5 | 2 4 1 1 | 7 26 | 1845 | -0.007424 |
| 6 1 3 5 | 2 5 1 1 | 7 27 | 1858 | 0.006876 |
| 6 1 3 5 | 2 1 1 2 | 7 28 | 1871 | 0.009671 |
| 6 1 3 5 | 2 5 1 2 | 7 32 | 1923 | -0.011028 |
| 4 1 5 5 | 1 4 1 1 | 8 26 | 1846 | 0.005355 |
| 4 1 5 5 | 1 1 2 2 | 9 28 | 1873 | 0.011724 |
| 2 1 7 5 | 2 4 1 1 | 13 26 | 1851 | 0.011028 |
| 2 1 7 5 | 1 5 1 2 | 12 32 | 1928 | -0.006876 |
| 8 2 1 6 | 1 1 1 1 | 1 33 | 1930 | -0.008396 |
| 8 2 1 6 | 1 2 1 1 | 1 34 | 1943 | -0.011724 |
| 8 2 1 6 | 1 2 3 1 | 3 34 | 1945 | -0.009671 |
| 4 2 5 6 | 1 1 2 1 | 9 33 | 1938 | -0.006743 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9928
Printed all single excitations greater than 0.198546
Printed all double excitations greater than 0.004815
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 35.9894 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4186 %
Double Excitation Contribution : 1.5814 %
||T1||/||T2|| : 7.8890
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 12 | | 0.698654 |
| 7 6 | 1 1 | 10 | | 0.698654 |
+-----------------------------------------------------------------------------+
| 8 5 5 5 | 1 2 2 2 | 9 27 | 876 | 0.030493 |
| 4 6 1 6 | 1 2 3 1 | 3 33 | 948 | 0.030493 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9890
Printed all single excitations greater than 0.198412
Printed all double excitations greater than 0.025150
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.310109
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.310107 35.649812
Converged root to diff. 0.000002 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -196.064605376672461
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 35.6498 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5512 %
Double Excitation Contribution : 1.4488 %
||T1||/||T2|| : 8.2477
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 12 | | -0.697677 |
| 7 6 | 1 1 | 10 | | 0.697677 |
+-----------------------------------------------------------------------------+
| 7 2 5 1 | 1 2 2 3 | 15 6 | 130 | -0.010517 |
| 8 2 6 1 | 1 1 1 3 | 17 5 | 109 | -0.006945 |
| 8 2 6 1 | 1 2 1 3 | 17 6 | 132 | -0.005486 |
| 5 2 7 1 | 2 2 1 3 | 19 6 | 134 | -0.005145 |
| 7 1 5 2 | 1 1 2 1 | 15 7 | 153 | -0.009790 |
| 7 1 5 2 | 1 2 2 1 | 15 8 | 176 | 0.005209 |
| 7 1 5 2 | 1 4 2 1 | 15 10 | 222 | 0.009790 |
| 8 1 6 2 | 1 1 1 1 | 17 7 | 155 | -0.005381 |
| 8 1 6 2 | 1 4 1 1 | 17 10 | 224 | 0.005381 |
| 5 1 7 2 | 2 1 1 1 | 19 7 | 157 | -0.006904 |
| 5 1 7 2 | 2 4 1 1 | 19 10 | 226 | 0.006904 |
| 3 6 1 5 | 2 1 3 2 | 6 15 | 328 | 0.010517 |
| 4 6 2 5 | 1 1 1 2 | 7 15 | 329 | -0.005209 |
| 1 6 3 5 | 2 1 1 2 | 9 15 | 331 | 0.009790 |
| 1 6 3 5 | 5 1 1 2 | 12 15 | 334 | 0.009790 |
| 8 6 6 5 | 1 1 1 2 | 17 15 | 339 | 0.011231 |
| 5 6 7 5 | 3 1 1 2 | 20 15 | 342 | -0.011609 |
| 5 6 7 5 | 6 1 1 2 | 23 15 | 345 | 0.011609 |
| 3 5 1 6 | 1 2 3 1 | 5 18 | 396 | 0.006945 |
| 3 5 1 6 | 2 2 3 1 | 6 18 | 397 | 0.005486 |
| 3 5 1 6 | 2 4 3 1 | 6 20 | 443 | 0.005145 |
| 1 5 3 6 | 2 2 1 1 | 9 18 | 400 | 0.005381 |
| 1 5 3 6 | 5 2 1 1 | 12 18 | 403 | 0.005381 |
| 1 5 3 6 | 2 4 1 1 | 9 20 | 446 | 0.006904 |
| 1 5 3 6 | 5 4 1 1 | 12 20 | 449 | 0.006904 |
| 7 5 5 6 | 1 1 2 1 | 15 17 | 383 | -0.011609 |
| 7 5 5 6 | 1 2 2 1 | 15 18 | 406 | -0.011231 |
| 7 5 5 6 | 1 5 2 1 | 15 21 | 475 | -0.011609 |
| 8 5 6 6 | 1 1 1 1 | 17 17 | 385 | -0.007243 |
| 8 5 6 6 | 1 5 1 1 | 17 21 | 477 | -0.007243 |
| 5 5 7 6 | 2 1 1 1 | 19 17 | 387 | -0.008216 |
| 5 5 7 6 | 3 2 1 1 | 20 18 | 411 | -0.007243 |
| 5 5 7 6 | 6 2 1 1 | 23 18 | 414 | 0.007243 |
| 5 5 7 6 | 3 4 1 1 | 20 20 | 457 | -0.008216 |
| 5 5 7 6 | 6 4 1 1 | 23 20 | 460 | 0.008216 |
| 5 5 7 6 | 2 5 1 1 | 19 21 | 479 | -0.008216 |
| 4 1 1 1 | 1 1 2 2 | 2 6 | 596 | -0.006111 |
| 3 1 2 1 | 1 1 1 2 | 4 6 | 598 | 0.006111 |
| 8 1 5 1 | 1 1 2 3 | 9 11 | 668 | -0.006007 |
| 7 1 6 1 | 2 3 1 2 | 11 8 | 631 | -0.005967 |
| 6 1 7 1 | 2 3 1 2 | 13 8 | 633 | 0.005967 |
| 6 2 7 2 | 1 1 1 1 | 12 16 | 736 | 0.006007 |
| 4 5 1 5 | 1 6 2 1 | 2 25 | 843 | 0.007624 |
| 4 5 1 5 | 1 1 1 2 | 1 26 | 855 | -0.007851 |
| 4 5 1 5 | 1 1 2 2 | 2 26 | 856 | 0.011398 |
| 4 5 1 5 | 1 1 3 2 | 3 26 | 857 | 0.005967 |
| 4 5 1 5 | 1 2 3 2 | 3 27 | 870 | 0.013835 |
| 4 5 1 5 | 1 6 3 2 | 3 31 | 922 | 0.006111 |
| 3 5 2 5 | 2 2 1 2 | 5 27 | 872 | 0.004866 |
| 2 5 3 5 | 1 1 1 2 | 6 26 | 860 | -0.014140 |
| 2 5 3 5 | 1 2 1 2 | 6 27 | 873 | -0.007624 |
| 2 5 3 5 | 1 6 1 2 | 6 31 | 925 | 0.007851 |
| 2 5 3 5 | 2 6 1 2 | 7 31 | 926 | -0.011398 |
| 8 5 5 5 | 1 1 1 2 | 8 26 | 862 | -0.010412 |
| 8 5 5 5 | 1 2 2 2 | 9 27 | 876 | 0.023211 |
| 8 5 5 5 | 1 6 1 2 | 8 31 | 927 | 0.005967 |
| 7 5 6 5 | 2 6 1 1 | 11 25 | 852 | 0.006111 |
| 7 5 6 5 | 2 2 1 2 | 11 27 | 878 | 0.023211 |
| 7 5 6 5 | 2 6 1 2 | 11 31 | 930 | 0.010412 |
| 6 5 7 5 | 2 5 1 1 | 13 24 | 841 | -0.007624 |
| 6 5 7 5 | 2 6 1 2 | 13 31 | 932 | 0.014140 |
| 4 6 1 6 | 1 2 1 1 | 1 33 | 946 | -0.023211 |
| 4 6 1 6 | 1 2 3 1 | 3 33 | 948 | -0.023211 |
| 8 6 5 6 | 1 1 1 1 | 8 32 | 940 | -0.013835 |
| 7 6 6 6 | 1 1 1 1 | 10 32 | 942 | -0.004866 |
| 7 6 6 6 | 2 1 1 1 | 11 32 | 943 | -0.007624 |
| 7 6 1 1 | 2 1 3 3 | 6 5 | 1082 | 0.004951 |
| 7 6 1 1 | 1 2 3 3 | 5 6 | 1104 | -0.004951 |
| 3 6 5 1 | 2 1 2 3 | 17 5 | 1093 | 0.007896 |
| 1 6 7 1 | 2 1 1 2 | 20 3 | 1050 | 0.006034 |
| 1 6 7 1 | 5 1 1 2 | 23 3 | 1053 | 0.006034 |
| 1 6 7 1 | 1 1 1 3 | 19 5 | 1095 | 0.005730 |
| 1 6 7 1 | 2 1 1 3 | 20 5 | 1096 | 0.007944 |
| 1 6 7 1 | 5 1 1 3 | 23 5 | 1099 | 0.007944 |
| 7 2 1 5 | 1 2 3 2 | 5 17 | 1357 | -0.007896 |
| 1 2 7 5 | 1 2 1 2 | 19 17 | 1371 | -0.005505 |
| 7 1 1 6 | 1 1 2 1 | 3 18 | 1378 | -0.006034 |
| 7 1 1 6 | 1 1 3 1 | 5 18 | 1380 | -0.007944 |
| 7 1 1 6 | 1 3 3 1 | 5 20 | 1426 | -0.005730 |
| 7 1 1 6 | 1 4 2 1 | 3 21 | 1447 | 0.006034 |
| 7 1 1 6 | 1 4 3 1 | 5 21 | 1449 | 0.007944 |
| 3 1 5 6 | 2 3 2 1 | 17 20 | 1438 | 0.005505 |
| 1 1 7 6 | 1 1 1 1 | 19 18 | 1394 | -0.008584 |
| 1 1 7 6 | 2 3 1 1 | 20 20 | 1441 | 0.008584 |
| 1 1 7 6 | 5 3 1 1 | 23 20 | 1444 | 0.008584 |
| 1 1 7 6 | 1 4 1 1 | 19 21 | 1463 | 0.008584 |
| 8 5 1 1 | 1 6 1 2 | 1 12 | 1657 | 0.011990 |
| 8 5 1 1 | 1 5 1 3 | 1 17 | 1722 | -0.013095 |
| 7 5 2 1 | 2 4 1 2 | 5 10 | 1635 | 0.013660 |
| 7 5 2 1 | 2 3 1 3 | 5 15 | 1700 | -0.006461 |
| 7 5 2 1 | 1 4 1 3 | 4 16 | 1712 | -0.014306 |
| 7 5 2 1 | 2 5 1 3 | 5 17 | 1726 | 0.012470 |
| 6 5 3 1 | 2 5 1 2 | 7 11 | 1650 | 0.013095 |
| 6 5 3 1 | 1 3 1 3 | 6 15 | 1701 | 0.009760 |
| 6 5 3 1 | 2 3 1 3 | 7 15 | 1702 | -0.008585 |
| 6 5 3 1 | 1 4 1 3 | 6 16 | 1714 | -0.014306 |
| 6 5 3 1 | 1 5 1 3 | 6 17 | 1727 | -0.011990 |
| 6 5 3 1 | 2 5 1 3 | 7 17 | 1728 | 0.013989 |
| 4 5 5 1 | 1 5 1 3 | 8 17 | 1729 | -0.014246 |
| 3 5 6 1 | 2 3 1 2 | 11 9 | 1628 | 0.006461 |
| 3 5 6 1 | 1 4 1 2 | 10 10 | 1640 | 0.014306 |
| 3 5 6 1 | 2 5 1 2 | 11 11 | 1654 | -0.013989 |
| 2 5 7 1 | 1 3 1 2 | 12 9 | 1629 | -0.009760 |
| 2 5 7 1 | 2 3 1 2 | 13 9 | 1630 | 0.008585 |
| 2 5 7 1 | 1 4 1 2 | 12 10 | 1642 | 0.014306 |
| 2 5 7 1 | 1 5 1 2 | 12 11 | 1655 | 0.014246 |
| 2 5 7 1 | 2 5 1 2 | 13 11 | 1656 | -0.012470 |
| 2 5 7 1 | 1 3 1 3 | 12 15 | 1707 | -0.013660 |
| 8 1 1 5 | 1 1 2 2 | 2 28 | 1866 | 0.006743 |
| 8 1 1 5 | 1 5 1 2 | 1 32 | 1917 | 0.007424 |
| 8 1 1 5 | 1 5 2 2 | 2 32 | 1918 | -0.005355 |
| 7 1 2 5 | 2 5 1 1 | 5 27 | 1856 | 0.008396 |
| 6 1 3 5 | 2 4 1 1 | 7 26 | 1845 | -0.007424 |
| 6 1 3 5 | 2 5 1 1 | 7 27 | 1858 | 0.006876 |
| 6 1 3 5 | 2 1 1 2 | 7 28 | 1871 | 0.009671 |
| 6 1 3 5 | 2 5 1 2 | 7 32 | 1923 | -0.011028 |
| 4 1 5 5 | 1 4 1 1 | 8 26 | 1846 | 0.005355 |
| 4 1 5 5 | 1 1 2 2 | 9 28 | 1873 | 0.011724 |
| 2 1 7 5 | 2 4 1 1 | 13 26 | 1851 | 0.011028 |
| 2 1 7 5 | 1 5 1 2 | 12 32 | 1928 | -0.006876 |
| 8 2 1 6 | 1 1 1 1 | 1 33 | 1930 | -0.008396 |
| 8 2 1 6 | 1 2 1 1 | 1 34 | 1943 | -0.011724 |
| 8 2 1 6 | 1 2 3 1 | 3 34 | 1945 | -0.009671 |
| 4 2 5 6 | 1 1 2 1 | 9 33 | 1938 | -0.006743 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9928
Printed all single excitations greater than 0.198546
Printed all double excitations greater than 0.004815
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3975
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC3 excitation energies with Omega= 1.838924
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.2702098210 34.5641674652
2 1.3101368081 35.6506360525
3 1.5550889100 42.3161218109
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -196.104502063589138
@@ 4 2 -196.064575076455213
@@ 4 3 -195.819622974534184
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 34.5642 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5762 %
Double Excitation Contribution (+/-): 0.1062 % / 0.3175 %
||T1||/||T2|| : 15.3292
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 12 | | 0.697748 |
| 7 6 | 1 1 | 10 | | 0.697748 |
+-----------------------------------------------------------------------------+
| 7 2 5 1 | 1 2 2 3 | 15 6 | (-) 130 | 0.005127 |
| 8 2 6 1 | 1 2 1 3 | 17 6 | (-) 132 | -0.002830 |
| 5 2 7 1 | 1 1 1 3 | 18 5 | (+) 110 | -0.005321 |
| 7 1 5 2 | 1 1 2 1 | 15 7 | (+) 153 | 0.002910 |
| 7 1 5 2 | 1 1 2 1 | 15 7 | (-) 153 | 0.004904 |
| 7 1 5 2 | 1 2 2 1 | 15 8 | (-) 176 | -0.002642 |
| 7 1 5 2 | 1 3 2 1 | 15 9 | (+) 199 | -0.005190 |
| 7 1 5 2 | 1 4 2 1 | 15 10 | (+) 222 | -0.002920 |
| 7 1 5 2 | 1 4 2 1 | 15 10 | (-) 222 | -0.004610 |
| 8 1 6 2 | 1 4 1 1 | 17 10 | (-) 224 | 0.002704 |
| 5 1 7 2 | 2 1 1 1 | 19 7 | (-) 157 | -0.003148 |
| 5 1 7 2 | 2 4 1 1 | 19 10 | (-) 226 | 0.003503 |
| 3 6 1 5 | 2 1 3 2 | 6 15 | (-) 328 | -0.005127 |
| 4 6 2 5 | 1 1 1 2 | 7 15 | (-) 329 | 0.002642 |
| 1 6 3 5 | 1 1 1 2 | 8 15 | (+) 330 | -0.005190 |
| 1 6 3 5 | 2 1 1 2 | 9 15 | (+) 331 | 0.002920 |
| 1 6 3 5 | 2 1 1 2 | 9 15 | (-) 331 | -0.004610 |
| 1 6 3 5 | 5 1 1 2 | 12 15 | (+) 334 | 0.002910 |
| 1 6 3 5 | 5 1 1 2 | 12 15 | (-) 334 | -0.004904 |
| 8 6 6 5 | 1 1 1 2 | 17 15 | (-) 339 | -0.004944 |
| 5 6 7 5 | 1 1 1 2 | 18 15 | (-) 340 | 0.004424 |
| 5 6 7 5 | 2 1 1 2 | 19 15 | (-) 341 | -0.002839 |
| 5 6 7 5 | 3 1 1 2 | 20 15 | (-) 342 | 0.003798 |
| 5 6 7 5 | 6 1 1 2 | 23 15 | (+) 345 | 0.002620 |
| 5 6 7 5 | 6 1 1 2 | 23 15 | (-) 345 | -0.005763 |
| 3 5 1 6 | 2 2 3 1 | 6 18 | (-) 397 | 0.002830 |
| 3 5 1 6 | 1 3 3 1 | 5 19 | (+) 419 | -0.005321 |
| 1 5 3 6 | 2 2 1 1 | 9 18 | (-) 400 | 0.002704 |
| 1 5 3 6 | 2 4 1 1 | 9 20 | (-) 446 | 0.003503 |
| 1 5 3 6 | 5 4 1 1 | 12 20 | (-) 449 | 0.003148 |
| 7 5 5 6 | 1 1 2 1 | 15 17 | (+) 383 | 0.002620 |
| 7 5 5 6 | 1 1 2 1 | 15 17 | (-) 383 | 0.005763 |
| 7 5 5 6 | 1 2 2 1 | 15 18 | (-) 406 | 0.004944 |
| 7 5 5 6 | 1 3 2 1 | 15 19 | (-) 429 | -0.004424 |
| 7 5 5 6 | 1 4 2 1 | 15 20 | (-) 452 | 0.002839 |
| 7 5 5 6 | 1 5 2 1 | 15 21 | (-) 475 | 0.003798 |
| 8 5 6 6 | 1 5 1 1 | 17 21 | (-) 477 | -0.003596 |
| 5 5 7 6 | 3 2 1 1 | 20 18 | (-) 411 | -0.003596 |
| 5 5 7 6 | 3 4 1 1 | 20 20 | (-) 457 | -0.004093 |
| 5 5 7 6 | 2 5 1 1 | 19 21 | (+) 479 | -0.003525 |
| 5 5 7 6 | 2 5 1 1 | 19 21 | (-) 479 | -0.004093 |
| 3 1 2 1 | 2 4 1 3 | 5 14 | (+) 703 | -0.005106 |
| 2 1 3 1 | 2 1 1 3 | 7 11 | (+) 666 | -0.005454 |
| 4 2 1 2 | 1 2 1 1 | 1 17 | (+) 738 | -0.005454 |
| 8 3 5 3 | 1 2 1 1 | 8 19 | (+) 771 | -0.005106 |
| 4 5 1 5 | 1 1 1 2 | 1 26 | (-) 855 | 0.004079 |
| 4 5 1 5 | 1 1 2 2 | 2 26 | (+) 856 | 0.003006 |
| 4 5 1 5 | 1 1 2 2 | 2 26 | (-) 856 | -0.005925 |
| 4 5 1 5 | 1 1 3 2 | 3 26 | (-) 857 | -0.002981 |
| 4 5 1 5 | 1 2 3 2 | 3 27 | (-) 870 | -0.007214 |
| 4 5 1 5 | 1 6 3 2 | 3 31 | (-) 922 | 0.003048 |
| 3 5 2 5 | 1 2 1 2 | 4 27 | (+) 871 | 0.003757 |
| 2 5 3 5 | 1 1 1 2 | 6 26 | (-) 860 | 0.006962 |
| 2 5 3 5 | 2 1 1 2 | 7 26 | (+) 861 | -0.006186 |
| 2 5 3 5 | 1 2 1 2 | 6 27 | (-) 873 | 0.003805 |
| 2 5 3 5 | 1 6 1 2 | 6 31 | (-) 925 | 0.004079 |
| 2 5 3 5 | 2 6 1 2 | 7 31 | (+) 926 | 0.003006 |
| 2 5 3 5 | 2 6 1 2 | 7 31 | (-) 926 | -0.005925 |
| 8 5 5 5 | 1 1 1 2 | 8 26 | (+) 862 | -0.008582 |
| 8 5 5 5 | 1 1 1 2 | 8 26 | (-) 862 | 0.004669 |
| 8 5 5 5 | 1 2 2 2 | 9 27 | (-) 876 | -0.012213 |
| 8 5 5 5 | 1 6 1 2 | 8 31 | (-) 927 | 0.002981 |
| 7 5 6 5 | 2 6 1 1 | 11 25 | (-) 852 | -0.003048 |
| 7 5 6 5 | 2 2 1 2 | 11 27 | (-) 878 | -0.006806 |
| 7 5 6 5 | 2 6 1 2 | 11 31 | (+) 930 | -0.008582 |
| 7 5 6 5 | 2 6 1 2 | 11 31 | (-) 930 | 0.004669 |
| 6 5 7 5 | 2 6 1 2 | 13 31 | (-) 932 | 0.006962 |
| 4 6 1 6 | 1 1 1 1 | 1 32 | (+) 933 | -0.006186 |
| 4 6 1 6 | 1 2 1 1 | 1 33 | (-) 946 | -0.006806 |
| 4 6 1 6 | 1 2 3 1 | 3 33 | (-) 948 | -0.012213 |
| 8 6 5 6 | 1 1 1 1 | 8 32 | (-) 940 | -0.007214 |
| 8 6 5 6 | 1 1 2 1 | 9 32 | (+) 941 | 0.003757 |
| 7 6 6 6 | 2 1 1 1 | 11 32 | (-) 943 | -0.003805 |
| 3 6 5 1 | 2 1 2 3 | 17 5 | (-) 1093 | -0.003871 |
| 1 6 7 1 | 5 1 1 2 | 23 3 | (-) 1053 | -0.002987 |
| 1 6 7 1 | 2 1 1 3 | 20 5 | (-) 1096 | -0.002615 |
| 1 6 7 1 | 5 1 1 3 | 23 5 | (-) 1099 | -0.003979 |
| 7 2 1 5 | 1 2 3 2 | 5 17 | (-) 1357 | 0.003871 |
| 1 2 7 5 | 1 2 1 2 | 19 17 | (-) 1371 | -0.002809 |
| 7 1 1 6 | 1 1 2 1 | 3 18 | (-) 1378 | 0.002987 |
| 7 1 1 6 | 1 1 3 1 | 5 18 | (-) 1380 | 0.003979 |
| 7 1 1 6 | 1 4 3 1 | 5 21 | (-) 1449 | -0.002615 |
| 3 1 5 6 | 2 3 2 1 | 17 20 | (-) 1438 | 0.002809 |
| 1 1 7 6 | 2 3 1 1 | 20 20 | (-) 1441 | 0.004242 |
| 1 1 7 6 | 1 4 1 1 | 19 21 | (+) 1463 | 0.003441 |
| 1 1 7 6 | 1 4 1 1 | 19 21 | (-) 1463 | 0.004242 |
| 8 5 1 1 | 1 6 1 2 | 1 12 | (-) 1657 | -0.005750 |
| 8 5 1 1 | 1 5 1 3 | 1 17 | (-) 1722 | -0.006535 |
| 7 5 2 1 | 2 4 1 2 | 5 10 | (+) 1635 | 0.007101 |
| 7 5 2 1 | 2 4 1 2 | 5 10 | (-) 1635 | -0.006745 |
| 7 5 2 1 | 2 3 1 3 | 5 15 | (-) 1700 | -0.003200 |
| 7 5 2 1 | 1 4 1 3 | 4 16 | (-) 1712 | -0.004729 |
| 7 5 2 1 | 2 5 1 3 | 5 17 | (-) 1726 | 0.005548 |
| 6 5 3 1 | 2 5 1 2 | 7 11 | (-) 1650 | -0.006535 |
| 6 5 3 1 | 1 3 1 3 | 6 15 | (+) 1701 | -0.002880 |
| 6 5 3 1 | 1 3 1 3 | 6 15 | (-) 1701 | 0.004725 |
| 6 5 3 1 | 2 3 1 3 | 7 15 | (-) 1702 | -0.004224 |
| 6 5 3 1 | 1 4 1 3 | 6 16 | (-) 1714 | -0.007091 |
| 6 5 3 1 | 1 5 1 3 | 6 17 | (-) 1727 | -0.005750 |
| 6 5 3 1 | 2 5 1 3 | 7 17 | (-) 1728 | 0.007870 |
| 4 5 5 1 | 1 5 1 3 | 8 17 | (-) 1729 | -0.007353 |
| 3 5 6 1 | 2 3 1 2 | 11 9 | (-) 1628 | -0.003200 |
| 3 5 6 1 | 1 4 1 2 | 10 10 | (-) 1640 | -0.007091 |
| 3 5 6 1 | 2 5 1 2 | 11 11 | (-) 1654 | 0.007870 |
| 2 5 7 1 | 1 3 1 2 | 12 9 | (+) 1629 | -0.002880 |
| 2 5 7 1 | 1 3 1 2 | 12 9 | (-) 1629 | 0.004725 |
| 2 5 7 1 | 2 3 1 2 | 13 9 | (-) 1630 | -0.004224 |
| 2 5 7 1 | 1 4 1 2 | 12 10 | (-) 1642 | -0.004729 |
| 2 5 7 1 | 1 5 1 2 | 12 11 | (-) 1655 | -0.007353 |
| 2 5 7 1 | 2 5 1 2 | 13 11 | (-) 1656 | 0.005548 |
| 2 5 7 1 | 1 3 1 3 | 12 15 | (+) 1707 | 0.007101 |
| 2 5 7 1 | 1 3 1 3 | 12 15 | (-) 1707 | -0.006745 |
| 8 1 1 5 | 1 1 2 2 | 2 28 | (+) 1866 | 0.004339 |
| 8 1 1 5 | 1 5 1 2 | 1 32 | (-) 1917 | 0.003487 |
| 7 1 2 5 | 2 5 1 1 | 5 27 | (-) 1856 | -0.003652 |
| 6 1 3 5 | 2 4 1 1 | 7 26 | (-) 1845 | 0.003487 |
| 6 1 3 5 | 2 5 1 1 | 7 27 | (-) 1858 | -0.005476 |
| 6 1 3 5 | 2 1 1 2 | 7 28 | (-) 1871 | -0.004002 |
| 6 1 3 5 | 2 5 1 2 | 7 32 | (-) 1923 | -0.004824 |
| 4 1 5 5 | 1 1 2 2 | 9 28 | (+) 1873 | 0.003804 |
| 4 1 5 5 | 1 1 2 2 | 9 28 | (-) 1873 | -0.005499 |
| 2 1 7 5 | 2 4 1 1 | 13 26 | (-) 1851 | -0.004824 |
| 2 1 7 5 | 1 5 1 2 | 12 32 | (-) 1928 | -0.005476 |
| 8 2 1 6 | 1 1 1 1 | 1 33 | (-) 1930 | -0.003652 |
| 8 2 1 6 | 1 2 1 1 | 1 34 | (-) 1943 | -0.005499 |
| 8 2 1 6 | 1 2 3 1 | 3 34 | (-) 1945 | -0.004002 |
| 4 2 5 6 | 1 1 2 1 | 9 33 | (+) 1938 | 0.004339 |
| 3 3 6 7 | 1 2 1 1 | 10 36 | (+) 1978 | -0.003804 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9884
Printed all single excitations greater than 0.199576
Printed all double excitations greater than 0.002604
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 35.6506 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4970 %
Double Excitation Contribution (+/-): 0.1187 % / 0.3843 %
||T1||/||T2|| : 14.0641
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 12 | | 0.701058 |
| 7 6 | 1 1 | 10 | | -0.701058 |
+-----------------------------------------------------------------------------+
| 8 5 5 5 | 1 2 2 2 | 9 27 | (-) 876 | 0.015945 |
| 4 6 1 6 | 1 2 3 1 | 3 33 | (-) 948 | -0.015945 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9917
Printed all single excitations greater than 0.199496
Printed all double excitations greater than 0.014185
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 42.3161 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0661 %
Double Excitation Contribution (+/-): 0.1890 % / 99.7449 %
||T1||/||T2|| : 0.0257
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 12 | | 0.017436 |
| 7 6 | 1 1 | 10 | | -0.017436 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 17 18 | (-) 408 | -0.951624 |
| 4 1 6 6 | 1 2 1 1 | 18 19 | (-) 1416 | 0.231441 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9797
Printed all single excitations greater than 0.005142
Printed all double excitations greater than 0.199934
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.555089
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.270156 34.562697
2 1.310079 35.649077
3 1.571078 42.751208
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.571078
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.270161 34.562850
2 1.310086 35.649246
3 1.570248 42.728624
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.570248
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.270161 34.562842
2 1.310085 35.649238
3 1.570291 42.729801
Converged root to diff. -0.000043 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -195.804420536728117
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 34.5628 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5776 %
Double Excitation Contribution (+/-): 0.1059 % / 0.3165 %
||T1||/||T2|| : 15.3539
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 12 | | 0.697754 |
| 7 6 | 1 1 | 10 | | 0.697754 |
+-----------------------------------------------------------------------------+
| 7 2 5 1 | 1 2 2 3 | 15 6 | (-) 130 | 0.005125 |
| 8 2 6 1 | 1 2 1 3 | 17 6 | (-) 132 | -0.002828 |
| 5 2 7 1 | 1 1 1 3 | 18 5 | (+) 110 | -0.005309 |
| 7 1 5 2 | 1 1 2 1 | 15 7 | (+) 153 | 0.002909 |
| 7 1 5 2 | 1 1 2 1 | 15 7 | (-) 153 | 0.004902 |
| 7 1 5 2 | 1 2 2 1 | 15 8 | (-) 176 | -0.002637 |
| 7 1 5 2 | 1 3 2 1 | 15 9 | (+) 199 | -0.005180 |
| 7 1 5 2 | 1 4 2 1 | 15 10 | (+) 222 | -0.002919 |
| 7 1 5 2 | 1 4 2 1 | 15 10 | (-) 222 | -0.004607 |
| 8 1 6 2 | 1 4 1 1 | 17 10 | (-) 224 | 0.002701 |
| 5 1 7 2 | 2 1 1 1 | 19 7 | (-) 157 | -0.003147 |
| 5 1 7 2 | 2 4 1 1 | 19 10 | (-) 226 | 0.003502 |
| 3 6 1 5 | 2 1 3 2 | 6 15 | (-) 328 | -0.005125 |
| 4 6 2 5 | 1 1 1 2 | 7 15 | (-) 329 | 0.002637 |
| 1 6 3 5 | 1 1 1 2 | 8 15 | (+) 330 | -0.005180 |
| 1 6 3 5 | 2 1 1 2 | 9 15 | (+) 331 | 0.002919 |
| 1 6 3 5 | 2 1 1 2 | 9 15 | (-) 331 | -0.004607 |
| 1 6 3 5 | 5 1 1 2 | 12 15 | (+) 334 | 0.002909 |
| 1 6 3 5 | 5 1 1 2 | 12 15 | (-) 334 | -0.004902 |
| 8 6 6 5 | 1 1 1 2 | 17 15 | (-) 339 | -0.004924 |
| 5 6 7 5 | 1 1 1 2 | 18 15 | (-) 340 | 0.004418 |
| 5 6 7 5 | 2 1 1 2 | 19 15 | (-) 341 | -0.002837 |
| 5 6 7 5 | 3 1 1 2 | 20 15 | (-) 342 | 0.003797 |
| 5 6 7 5 | 6 1 1 2 | 23 15 | (+) 345 | 0.002620 |
| 5 6 7 5 | 6 1 1 2 | 23 15 | (-) 345 | -0.005761 |
| 3 5 1 6 | 2 2 3 1 | 6 18 | (-) 397 | 0.002828 |
| 3 5 1 6 | 1 3 3 1 | 5 19 | (+) 419 | -0.005309 |
| 1 5 3 6 | 2 2 1 1 | 9 18 | (-) 400 | 0.002701 |
| 1 5 3 6 | 2 4 1 1 | 9 20 | (-) 446 | 0.003502 |
| 1 5 3 6 | 5 4 1 1 | 12 20 | (-) 449 | 0.003147 |
| 7 5 5 6 | 1 1 2 1 | 15 17 | (+) 383 | 0.002620 |
| 7 5 5 6 | 1 1 2 1 | 15 17 | (-) 383 | 0.005761 |
| 7 5 5 6 | 1 2 2 1 | 15 18 | (-) 406 | 0.004924 |
| 7 5 5 6 | 1 3 2 1 | 15 19 | (-) 429 | -0.004418 |
| 7 5 5 6 | 1 4 2 1 | 15 20 | (-) 452 | 0.002837 |
| 7 5 5 6 | 1 5 2 1 | 15 21 | (-) 475 | 0.003797 |
| 8 5 6 6 | 1 5 1 1 | 17 21 | (-) 477 | -0.003592 |
| 5 5 7 6 | 3 2 1 1 | 20 18 | (-) 411 | -0.003592 |
| 5 5 7 6 | 3 4 1 1 | 20 20 | (-) 457 | -0.004092 |
| 5 5 7 6 | 2 5 1 1 | 19 21 | (+) 479 | -0.003524 |
| 5 5 7 6 | 2 5 1 1 | 19 21 | (-) 479 | -0.004092 |
| 3 1 2 1 | 2 4 1 3 | 5 14 | (+) 703 | -0.005102 |
| 2 1 3 1 | 2 1 1 3 | 7 11 | (+) 666 | -0.005435 |
| 4 2 1 2 | 1 2 1 1 | 1 17 | (+) 738 | -0.005435 |
| 8 3 5 3 | 1 2 1 1 | 8 19 | (+) 771 | -0.005102 |
| 4 5 1 5 | 1 1 1 2 | 1 26 | (-) 855 | 0.004074 |
| 4 5 1 5 | 1 1 2 2 | 2 26 | (+) 856 | 0.002999 |
| 4 5 1 5 | 1 1 2 2 | 2 26 | (-) 856 | -0.005915 |
| 4 5 1 5 | 1 1 3 2 | 3 26 | (-) 857 | -0.002979 |
| 4 5 1 5 | 1 2 3 2 | 3 27 | (-) 870 | -0.007196 |
| 4 5 1 5 | 1 6 3 2 | 3 31 | (-) 922 | 0.003046 |
| 3 5 2 5 | 1 2 1 2 | 4 27 | (+) 871 | 0.003750 |
| 2 5 3 5 | 1 1 1 2 | 6 26 | (-) 860 | 0.006953 |
| 2 5 3 5 | 2 1 1 2 | 7 26 | (+) 861 | -0.006183 |
| 2 5 3 5 | 1 2 1 2 | 6 27 | (-) 873 | 0.003803 |
| 2 5 3 5 | 1 6 1 2 | 6 31 | (-) 925 | 0.004074 |
| 2 5 3 5 | 2 6 1 2 | 7 31 | (+) 926 | 0.002999 |
| 2 5 3 5 | 2 6 1 2 | 7 31 | (-) 926 | -0.005915 |
| 8 5 5 5 | 1 1 1 2 | 8 26 | (+) 862 | -0.008548 |
| 8 5 5 5 | 1 1 1 2 | 8 26 | (-) 862 | 0.004662 |
| 8 5 5 5 | 1 2 2 2 | 9 27 | (-) 876 | -0.012179 |
| 8 5 5 5 | 1 6 1 2 | 8 31 | (-) 927 | 0.002979 |
| 7 5 6 5 | 2 6 1 1 | 11 25 | (-) 852 | -0.003046 |
| 7 5 6 5 | 2 2 1 2 | 11 27 | (-) 878 | -0.006788 |
| 7 5 6 5 | 2 6 1 2 | 11 31 | (+) 930 | -0.008548 |
| 7 5 6 5 | 2 6 1 2 | 11 31 | (-) 930 | 0.004662 |
| 6 5 7 5 | 2 6 1 2 | 13 31 | (-) 932 | 0.006953 |
| 4 6 1 6 | 1 1 1 1 | 1 32 | (+) 933 | -0.006183 |
| 4 6 1 6 | 1 2 1 1 | 1 33 | (-) 946 | -0.006788 |
| 4 6 1 6 | 1 2 3 1 | 3 33 | (-) 948 | -0.012179 |
| 8 6 5 6 | 1 1 1 1 | 8 32 | (-) 940 | -0.007196 |
| 8 6 5 6 | 1 1 2 1 | 9 32 | (+) 941 | 0.003750 |
| 7 6 6 6 | 2 1 1 1 | 11 32 | (-) 943 | -0.003803 |
| 3 6 5 1 | 2 1 2 3 | 17 5 | (-) 1093 | -0.003869 |
| 1 6 7 1 | 5 1 1 2 | 23 3 | (-) 1053 | -0.002986 |
| 1 6 7 1 | 2 1 1 3 | 20 5 | (-) 1096 | -0.002613 |
| 1 6 7 1 | 5 1 1 3 | 23 5 | (-) 1099 | -0.003976 |
| 7 2 1 5 | 1 2 3 2 | 5 17 | (-) 1357 | 0.003869 |
| 1 2 7 5 | 1 2 1 2 | 19 17 | (-) 1371 | -0.002808 |
| 7 1 1 6 | 1 1 2 1 | 3 18 | (-) 1378 | 0.002986 |
| 7 1 1 6 | 1 1 3 1 | 5 18 | (-) 1380 | 0.003976 |
| 7 1 1 6 | 1 4 3 1 | 5 21 | (-) 1449 | -0.002613 |
| 3 1 5 6 | 2 3 2 1 | 17 20 | (-) 1438 | 0.002808 |
| 1 1 7 6 | 2 3 1 1 | 20 20 | (-) 1441 | 0.004237 |
| 1 1 7 6 | 1 4 1 1 | 19 21 | (+) 1463 | 0.003438 |
| 1 1 7 6 | 1 4 1 1 | 19 21 | (-) 1463 | 0.004237 |
| 8 5 1 1 | 1 6 1 2 | 1 12 | (-) 1657 | -0.005746 |
| 8 5 1 1 | 1 5 1 3 | 1 17 | (-) 1722 | -0.006526 |
| 7 5 2 1 | 2 4 1 2 | 5 10 | (+) 1635 | 0.007093 |
| 7 5 2 1 | 2 4 1 2 | 5 10 | (-) 1635 | -0.006739 |
| 7 5 2 1 | 2 3 1 3 | 5 15 | (-) 1700 | -0.003196 |
| 7 5 2 1 | 1 4 1 3 | 4 16 | (-) 1712 | -0.004720 |
| 7 5 2 1 | 2 5 1 3 | 5 17 | (-) 1726 | 0.005535 |
| 6 5 3 1 | 2 5 1 2 | 7 11 | (-) 1650 | -0.006526 |
| 6 5 3 1 | 1 3 1 3 | 6 15 | (+) 1701 | -0.002879 |
| 6 5 3 1 | 1 3 1 3 | 6 15 | (-) 1701 | 0.004723 |
| 6 5 3 1 | 2 3 1 3 | 7 15 | (-) 1702 | -0.004223 |
| 6 5 3 1 | 1 4 1 3 | 6 16 | (-) 1714 | -0.007081 |
| 6 5 3 1 | 1 5 1 3 | 6 17 | (-) 1727 | -0.005746 |
| 6 5 3 1 | 2 5 1 3 | 7 17 | (-) 1728 | 0.007852 |
| 4 5 5 1 | 1 5 1 3 | 8 17 | (-) 1729 | -0.007349 |
| 3 5 6 1 | 2 3 1 2 | 11 9 | (-) 1628 | -0.003196 |
| 3 5 6 1 | 1 4 1 2 | 10 10 | (-) 1640 | -0.007081 |
| 3 5 6 1 | 2 5 1 2 | 11 11 | (-) 1654 | 0.007852 |
| 2 5 7 1 | 1 3 1 2 | 12 9 | (+) 1629 | -0.002879 |
| 2 5 7 1 | 1 3 1 2 | 12 9 | (-) 1629 | 0.004723 |
| 2 5 7 1 | 2 3 1 2 | 13 9 | (-) 1630 | -0.004223 |
| 2 5 7 1 | 1 4 1 2 | 12 10 | (-) 1642 | -0.004720 |
| 2 5 7 1 | 1 5 1 2 | 12 11 | (-) 1655 | -0.007349 |
| 2 5 7 1 | 2 5 1 2 | 13 11 | (-) 1656 | 0.005535 |
| 2 5 7 1 | 1 3 1 3 | 12 15 | (+) 1707 | 0.007093 |
| 2 5 7 1 | 1 3 1 3 | 12 15 | (-) 1707 | -0.006739 |
| 8 1 1 5 | 1 1 2 2 | 2 28 | (+) 1866 | 0.004320 |
| 8 1 1 5 | 1 5 1 2 | 1 32 | (-) 1917 | 0.003483 |
| 7 1 2 5 | 2 5 1 1 | 5 27 | (-) 1856 | -0.003627 |
| 6 1 3 5 | 2 4 1 1 | 7 26 | (-) 1845 | 0.003483 |
| 6 1 3 5 | 2 5 1 1 | 7 27 | (-) 1858 | -0.005448 |
| 6 1 3 5 | 2 1 1 2 | 7 28 | (-) 1871 | -0.004000 |
| 6 1 3 5 | 2 5 1 2 | 7 32 | (-) 1923 | -0.004816 |
| 4 1 5 5 | 1 1 2 2 | 9 28 | (+) 1873 | 0.003802 |
| 4 1 5 5 | 1 1 2 2 | 9 28 | (-) 1873 | -0.005494 |
| 2 1 7 5 | 2 4 1 1 | 13 26 | (-) 1851 | -0.004816 |
| 2 1 7 5 | 1 5 1 2 | 12 32 | (-) 1928 | -0.005448 |
| 8 2 1 6 | 1 1 1 1 | 1 33 | (-) 1930 | -0.003627 |
| 8 2 1 6 | 1 2 1 1 | 1 34 | (-) 1943 | -0.005494 |
| 8 2 1 6 | 1 2 3 1 | 3 34 | (-) 1945 | -0.004000 |
| 4 2 5 6 | 1 1 2 1 | 9 33 | (+) 1938 | 0.004320 |
| 3 3 6 7 | 1 2 1 1 | 10 36 | (+) 1978 | -0.003802 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9884
Printed all single excitations greater than 0.199577
Printed all double excitations greater than 0.002600
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 35.6492 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4991 %
Double Excitation Contribution (+/-): 0.1183 % / 0.3826 %
||T1||/||T2|| : 14.0940
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 12 | | 0.701067 |
| 7 6 | 1 1 | 10 | | -0.701067 |
+-----------------------------------------------------------------------------+
| 8 5 5 5 | 1 2 2 2 | 9 27 | (-) 876 | 0.015910 |
| 4 6 1 6 | 1 2 3 1 | 3 33 | (-) 948 | -0.015910 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9917
Printed all single excitations greater than 0.199498
Printed all double excitations greater than 0.014155
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 42.7298 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0733 %
Double Excitation Contribution (+/-): 0.1932 % / 99.7335 %
||T1||/||T2|| : 0.0271
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 12 | | 0.018368 |
| 7 6 | 1 1 | 10 | | -0.018368 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 17 18 | (-) 408 | -0.950326 |
| 4 1 6 6 | 1 2 1 1 | 18 19 | (-) 1416 | 0.233930 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9790
Printed all single excitations greater than 0.005414
Printed all double excitations greater than 0.199927
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.310085
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.270122 34.561770
2 1.310041 35.648032
Converged root to diff. 0.000044 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -196.064670782347207
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 34.5618 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5786 %
Double Excitation Contribution (+/-): 0.1056 % / 0.3158 %
||T1||/||T2|| : 15.3720
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 12 | | 0.697760 |
| 7 6 | 1 1 | 10 | | 0.697760 |
+-----------------------------------------------------------------------------+
| 7 2 5 1 | 1 2 2 3 | 15 6 | (-) 130 | 0.005122 |
| 8 2 6 1 | 1 2 1 3 | 17 6 | (-) 132 | -0.002826 |
| 5 2 7 1 | 1 1 1 3 | 18 5 | (+) 110 | -0.005299 |
| 7 1 5 2 | 1 1 2 1 | 15 7 | (+) 153 | 0.002907 |
| 7 1 5 2 | 1 1 2 1 | 15 7 | (-) 153 | 0.004899 |
| 7 1 5 2 | 1 2 2 1 | 15 8 | (-) 176 | -0.002633 |
| 7 1 5 2 | 1 3 2 1 | 15 9 | (+) 199 | -0.005171 |
| 7 1 5 2 | 1 4 2 1 | 15 10 | (+) 222 | -0.002917 |
| 7 1 5 2 | 1 4 2 1 | 15 10 | (-) 222 | -0.004604 |
| 8 1 6 2 | 1 4 1 1 | 17 10 | (-) 224 | 0.002699 |
| 5 1 7 2 | 2 1 1 1 | 19 7 | (-) 157 | -0.003145 |
| 5 1 7 2 | 2 4 1 1 | 19 10 | (-) 226 | 0.003501 |
| 3 6 1 5 | 2 1 3 2 | 6 15 | (-) 328 | -0.005122 |
| 4 6 2 5 | 1 1 1 2 | 7 15 | (-) 329 | 0.002633 |
| 1 6 3 5 | 1 1 1 2 | 8 15 | (+) 330 | -0.005171 |
| 1 6 3 5 | 2 1 1 2 | 9 15 | (+) 331 | 0.002917 |
| 1 6 3 5 | 2 1 1 2 | 9 15 | (-) 331 | -0.004604 |
| 1 6 3 5 | 5 1 1 2 | 12 15 | (+) 334 | 0.002907 |
| 1 6 3 5 | 5 1 1 2 | 12 15 | (-) 334 | -0.004899 |
| 8 6 6 5 | 1 1 1 2 | 17 15 | (-) 339 | -0.004913 |
| 5 6 7 5 | 1 1 1 2 | 18 15 | (-) 340 | 0.004413 |
| 5 6 7 5 | 2 1 1 2 | 19 15 | (-) 341 | -0.002836 |
| 5 6 7 5 | 3 1 1 2 | 20 15 | (-) 342 | 0.003796 |
| 5 6 7 5 | 6 1 1 2 | 23 15 | (+) 345 | 0.002619 |
| 5 6 7 5 | 6 1 1 2 | 23 15 | (-) 345 | -0.005759 |
| 3 5 1 6 | 2 2 3 1 | 6 18 | (-) 397 | 0.002826 |
| 3 5 1 6 | 1 3 3 1 | 5 19 | (+) 419 | -0.005299 |
| 1 5 3 6 | 2 2 1 1 | 9 18 | (-) 400 | 0.002699 |
| 1 5 3 6 | 2 4 1 1 | 9 20 | (-) 446 | 0.003501 |
| 1 5 3 6 | 5 4 1 1 | 12 20 | (-) 449 | 0.003145 |
| 7 5 5 6 | 1 1 2 1 | 15 17 | (+) 383 | 0.002619 |
| 7 5 5 6 | 1 1 2 1 | 15 17 | (-) 383 | 0.005759 |
| 7 5 5 6 | 1 2 2 1 | 15 18 | (-) 406 | 0.004913 |
| 7 5 5 6 | 1 3 2 1 | 15 19 | (-) 429 | -0.004413 |
| 7 5 5 6 | 1 4 2 1 | 15 20 | (-) 452 | 0.002836 |
| 7 5 5 6 | 1 5 2 1 | 15 21 | (-) 475 | 0.003796 |
| 8 5 6 6 | 1 5 1 1 | 17 21 | (-) 477 | -0.003589 |
| 5 5 7 6 | 3 2 1 1 | 20 18 | (-) 411 | -0.003589 |
| 5 5 7 6 | 3 4 1 1 | 20 20 | (-) 457 | -0.004090 |
| 5 5 7 6 | 2 5 1 1 | 19 21 | (+) 479 | -0.003522 |
| 5 5 7 6 | 2 5 1 1 | 19 21 | (-) 479 | -0.004090 |
| 3 1 2 1 | 2 4 1 3 | 5 14 | (+) 703 | -0.005095 |
| 2 1 3 1 | 2 1 1 3 | 7 11 | (+) 666 | -0.005423 |
| 4 2 1 2 | 1 2 1 1 | 1 17 | (+) 738 | -0.005423 |
| 8 3 5 3 | 1 2 1 1 | 8 19 | (+) 771 | -0.005095 |
| 4 5 1 5 | 1 1 1 2 | 1 26 | (-) 855 | 0.004071 |
| 4 5 1 5 | 1 1 2 2 | 2 26 | (+) 856 | 0.002994 |
| 4 5 1 5 | 1 1 2 2 | 2 26 | (-) 856 | -0.005908 |
| 4 5 1 5 | 1 1 3 2 | 3 26 | (-) 857 | -0.002978 |
| 4 5 1 5 | 1 2 3 2 | 3 27 | (-) 870 | -0.007185 |
| 4 5 1 5 | 1 6 3 2 | 3 31 | (-) 922 | 0.003044 |
| 3 5 2 5 | 1 2 1 2 | 4 27 | (+) 871 | 0.003745 |
| 2 5 3 5 | 1 1 1 2 | 6 26 | (-) 860 | 0.006947 |
| 2 5 3 5 | 2 1 1 2 | 7 26 | (+) 861 | -0.006179 |
| 2 5 3 5 | 1 2 1 2 | 6 27 | (-) 873 | 0.003801 |
| 2 5 3 5 | 1 6 1 2 | 6 31 | (-) 925 | 0.004071 |
| 2 5 3 5 | 2 6 1 2 | 7 31 | (+) 926 | 0.002994 |
| 2 5 3 5 | 2 6 1 2 | 7 31 | (-) 926 | -0.005908 |
| 8 5 5 5 | 1 1 1 2 | 8 26 | (+) 862 | -0.008527 |
| 8 5 5 5 | 1 1 1 2 | 8 26 | (-) 862 | 0.004658 |
| 8 5 5 5 | 1 2 2 2 | 9 27 | (-) 876 | -0.012162 |
| 8 5 5 5 | 1 6 1 2 | 8 31 | (-) 927 | 0.002978 |
| 7 5 6 5 | 2 6 1 1 | 11 25 | (-) 852 | -0.003044 |
| 7 5 6 5 | 2 2 1 2 | 11 27 | (-) 878 | -0.006776 |
| 7 5 6 5 | 2 6 1 2 | 11 31 | (+) 930 | -0.008527 |
| 7 5 6 5 | 2 6 1 2 | 11 31 | (-) 930 | 0.004658 |
| 6 5 7 5 | 2 6 1 2 | 13 31 | (-) 932 | 0.006947 |
| 4 6 1 6 | 1 1 1 1 | 1 32 | (+) 933 | -0.006179 |
| 4 6 1 6 | 1 2 1 1 | 1 33 | (-) 946 | -0.006776 |
| 4 6 1 6 | 1 2 3 1 | 3 33 | (-) 948 | -0.012162 |
| 8 6 5 6 | 1 1 1 1 | 8 32 | (-) 940 | -0.007185 |
| 8 6 5 6 | 1 1 2 1 | 9 32 | (+) 941 | 0.003745 |
| 7 6 6 6 | 2 1 1 1 | 11 32 | (-) 943 | -0.003801 |
| 3 6 5 1 | 2 1 2 3 | 17 5 | (-) 1093 | -0.003867 |
| 1 6 7 1 | 5 1 1 2 | 23 3 | (-) 1053 | -0.002984 |
| 1 6 7 1 | 2 1 1 3 | 20 5 | (-) 1096 | -0.002611 |
| 1 6 7 1 | 5 1 1 3 | 23 5 | (-) 1099 | -0.003974 |
| 7 2 1 5 | 1 2 3 2 | 5 17 | (-) 1357 | 0.003867 |
| 1 2 7 5 | 1 2 1 2 | 19 17 | (-) 1371 | -0.002807 |
| 7 1 1 6 | 1 1 2 1 | 3 18 | (-) 1378 | 0.002984 |
| 7 1 1 6 | 1 1 3 1 | 5 18 | (-) 1380 | 0.003974 |
| 7 1 1 6 | 1 4 3 1 | 5 21 | (-) 1449 | -0.002611 |
| 3 1 5 6 | 2 3 2 1 | 17 20 | (-) 1438 | 0.002807 |
| 1 1 7 6 | 2 3 1 1 | 20 20 | (-) 1441 | 0.004234 |
| 1 1 7 6 | 1 4 1 1 | 19 21 | (+) 1463 | 0.003435 |
| 1 1 7 6 | 1 4 1 1 | 19 21 | (-) 1463 | 0.004234 |
| 8 5 1 1 | 1 6 1 2 | 1 12 | (-) 1657 | -0.005740 |
| 8 5 1 1 | 1 5 1 3 | 1 17 | (-) 1722 | -0.006518 |
| 7 5 2 1 | 2 4 1 2 | 5 10 | (+) 1635 | 0.007085 |
| 7 5 2 1 | 2 4 1 2 | 5 10 | (-) 1635 | -0.006733 |
| 7 5 2 1 | 2 3 1 3 | 5 15 | (-) 1700 | -0.003191 |
| 7 5 2 1 | 1 4 1 3 | 4 16 | (-) 1712 | -0.004711 |
| 7 5 2 1 | 2 5 1 3 | 5 17 | (-) 1726 | 0.005526 |
| 6 5 3 1 | 2 5 1 2 | 7 11 | (-) 1650 | -0.006518 |
| 6 5 3 1 | 1 3 1 3 | 6 15 | (+) 1701 | -0.002875 |
| 6 5 3 1 | 1 3 1 3 | 6 15 | (-) 1701 | 0.004718 |
| 6 5 3 1 | 2 3 1 3 | 7 15 | (-) 1702 | -0.004221 |
| 6 5 3 1 | 1 4 1 3 | 6 16 | (-) 1714 | -0.007071 |
| 6 5 3 1 | 1 5 1 3 | 6 17 | (-) 1727 | -0.005740 |
| 6 5 3 1 | 2 5 1 3 | 7 17 | (-) 1728 | 0.007842 |
| 4 5 5 1 | 1 5 1 3 | 8 17 | (-) 1729 | -0.007343 |
| 3 5 6 1 | 2 3 1 2 | 11 9 | (-) 1628 | -0.003191 |
| 3 5 6 1 | 1 4 1 2 | 10 10 | (-) 1640 | -0.007071 |
| 3 5 6 1 | 2 5 1 2 | 11 11 | (-) 1654 | 0.007842 |
| 2 5 7 1 | 1 3 1 2 | 12 9 | (+) 1629 | -0.002875 |
| 2 5 7 1 | 1 3 1 2 | 12 9 | (-) 1629 | 0.004718 |
| 2 5 7 1 | 2 3 1 2 | 13 9 | (-) 1630 | -0.004221 |
| 2 5 7 1 | 1 4 1 2 | 12 10 | (-) 1642 | -0.004711 |
| 2 5 7 1 | 1 5 1 2 | 12 11 | (-) 1655 | -0.007343 |
| 2 5 7 1 | 2 5 1 2 | 13 11 | (-) 1656 | 0.005526 |
| 2 5 7 1 | 1 3 1 3 | 12 15 | (+) 1707 | 0.007085 |
| 2 5 7 1 | 1 3 1 3 | 12 15 | (-) 1707 | -0.006733 |
| 8 1 1 5 | 1 1 2 2 | 2 28 | (+) 1866 | 0.004309 |
| 8 1 1 5 | 1 5 1 2 | 1 32 | (-) 1917 | 0.003478 |
| 7 1 2 5 | 2 5 1 1 | 5 27 | (-) 1856 | -0.003610 |
| 6 1 3 5 | 2 4 1 1 | 7 26 | (-) 1845 | 0.003478 |
| 6 1 3 5 | 2 5 1 1 | 7 27 | (-) 1858 | -0.005430 |
| 6 1 3 5 | 2 1 1 2 | 7 28 | (-) 1871 | -0.003996 |
| 6 1 3 5 | 2 5 1 2 | 7 32 | (-) 1923 | -0.004807 |
| 4 1 5 5 | 1 1 2 2 | 9 28 | (+) 1873 | 0.003799 |
| 4 1 5 5 | 1 1 2 2 | 9 28 | (-) 1873 | -0.005489 |
| 2 1 7 5 | 2 4 1 1 | 13 26 | (-) 1851 | -0.004807 |
| 2 1 7 5 | 1 5 1 2 | 12 32 | (-) 1928 | -0.005430 |
| 8 2 1 6 | 1 1 1 1 | 1 33 | (-) 1930 | -0.003610 |
| 8 2 1 6 | 1 2 1 1 | 1 34 | (-) 1943 | -0.005489 |
| 8 2 1 6 | 1 2 3 1 | 3 34 | (-) 1945 | -0.003996 |
| 4 2 5 6 | 1 1 2 1 | 9 33 | (+) 1938 | 0.004309 |
| 3 3 6 7 | 1 2 1 1 | 10 36 | (+) 1978 | -0.003799 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9884
Printed all single excitations greater than 0.199578
Printed all double excitations greater than 0.002597
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 35.6480 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5008 %
Double Excitation Contribution (+/-): 0.1179 % / 0.3813 %
||T1||/||T2|| : 14.1176
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 12 | | 0.701071 |
| 7 6 | 1 1 | 10 | | -0.701071 |
+-----------------------------------------------------------------------------+
| 8 5 5 5 | 1 2 2 2 | 9 27 | (-) 876 | 0.015875 |
| 4 6 1 6 | 1 2 3 1 | 3 33 | (-) 948 | -0.015875 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9917
Printed all single excitations greater than 0.199500
Printed all double excitations greater than 0.014131
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.270122
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.270114 34.561549
Converged root to diff. 0.000008 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -196.104598279007092
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 34.5615 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5789 %
Double Excitation Contribution (+/-): 0.1055 % / 0.3156 %
||T1||/||T2|| : 15.3770
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 12 | | 0.697758 |
| 7 6 | 1 1 | 10 | | 0.697758 |
+-----------------------------------------------------------------------------+
| 7 2 5 1 | 1 2 2 3 | 15 6 | (-) 130 | 0.005122 |
| 8 2 6 1 | 1 2 1 3 | 17 6 | (-) 132 | -0.002826 |
| 5 2 7 1 | 1 1 1 3 | 18 5 | (+) 110 | -0.005298 |
| 7 1 5 2 | 1 1 2 1 | 15 7 | (+) 153 | 0.002908 |
| 7 1 5 2 | 1 1 2 1 | 15 7 | (-) 153 | 0.004900 |
| 7 1 5 2 | 1 2 2 1 | 15 8 | (-) 176 | -0.002632 |
| 7 1 5 2 | 1 3 2 1 | 15 9 | (+) 199 | -0.005170 |
| 7 1 5 2 | 1 4 2 1 | 15 10 | (+) 222 | -0.002917 |
| 7 1 5 2 | 1 4 2 1 | 15 10 | (-) 222 | -0.004605 |
| 8 1 6 2 | 1 4 1 1 | 17 10 | (-) 224 | 0.002698 |
| 5 1 7 2 | 2 1 1 1 | 19 7 | (-) 157 | -0.003146 |
| 5 1 7 2 | 2 4 1 1 | 19 10 | (-) 226 | 0.003501 |
| 3 6 1 5 | 2 1 3 2 | 6 15 | (-) 328 | -0.005122 |
| 4 6 2 5 | 1 1 1 2 | 7 15 | (-) 329 | 0.002632 |
| 1 6 3 5 | 1 1 1 2 | 8 15 | (+) 330 | -0.005170 |
| 1 6 3 5 | 2 1 1 2 | 9 15 | (+) 331 | 0.002917 |
| 1 6 3 5 | 2 1 1 2 | 9 15 | (-) 331 | -0.004605 |
| 1 6 3 5 | 5 1 1 2 | 12 15 | (+) 334 | 0.002908 |
| 1 6 3 5 | 5 1 1 2 | 12 15 | (-) 334 | -0.004900 |
| 8 6 6 5 | 1 1 1 2 | 17 15 | (-) 339 | -0.004907 |
| 5 6 7 5 | 1 1 1 2 | 18 15 | (-) 340 | 0.004411 |
| 5 6 7 5 | 2 1 1 2 | 19 15 | (-) 341 | -0.002835 |
| 5 6 7 5 | 3 1 1 2 | 20 15 | (-) 342 | 0.003796 |
| 5 6 7 5 | 6 1 1 2 | 23 15 | (+) 345 | 0.002620 |
| 5 6 7 5 | 6 1 1 2 | 23 15 | (-) 345 | -0.005759 |
| 3 5 1 6 | 2 2 3 1 | 6 18 | (-) 397 | 0.002826 |
| 3 5 1 6 | 1 3 3 1 | 5 19 | (+) 419 | -0.005298 |
| 1 5 3 6 | 2 2 1 1 | 9 18 | (-) 400 | 0.002698 |
| 1 5 3 6 | 2 4 1 1 | 9 20 | (-) 446 | 0.003501 |
| 1 5 3 6 | 5 4 1 1 | 12 20 | (-) 449 | 0.003146 |
| 7 5 5 6 | 1 1 2 1 | 15 17 | (+) 383 | 0.002620 |
| 7 5 5 6 | 1 1 2 1 | 15 17 | (-) 383 | 0.005759 |
| 7 5 5 6 | 1 2 2 1 | 15 18 | (-) 406 | 0.004907 |
| 7 5 5 6 | 1 3 2 1 | 15 19 | (-) 429 | -0.004411 |
| 7 5 5 6 | 1 4 2 1 | 15 20 | (-) 452 | 0.002835 |
| 7 5 5 6 | 1 5 2 1 | 15 21 | (-) 475 | 0.003796 |
| 8 5 6 6 | 1 5 1 1 | 17 21 | (-) 477 | -0.003589 |
| 5 5 7 6 | 3 2 1 1 | 20 18 | (-) 411 | -0.003589 |
| 5 5 7 6 | 3 4 1 1 | 20 20 | (-) 457 | -0.004090 |
| 5 5 7 6 | 2 5 1 1 | 19 21 | (+) 479 | -0.003522 |
| 5 5 7 6 | 2 5 1 1 | 19 21 | (-) 479 | -0.004090 |
| 3 1 2 1 | 2 4 1 3 | 5 14 | (+) 703 | -0.005097 |
| 2 1 3 1 | 2 1 1 3 | 7 11 | (+) 666 | -0.005418 |
| 4 2 1 2 | 1 2 1 1 | 1 17 | (+) 738 | -0.005418 |
| 8 3 5 3 | 1 2 1 1 | 8 19 | (+) 771 | -0.005097 |
| 4 5 1 5 | 1 1 1 2 | 1 26 | (-) 855 | 0.004069 |
| 4 5 1 5 | 1 1 2 2 | 2 26 | (+) 856 | 0.002993 |
| 4 5 1 5 | 1 1 2 2 | 2 26 | (-) 856 | -0.005906 |
| 4 5 1 5 | 1 1 3 2 | 3 26 | (-) 857 | -0.002977 |
| 4 5 1 5 | 1 2 3 2 | 3 27 | (-) 870 | -0.007179 |
| 4 5 1 5 | 1 6 3 2 | 3 31 | (-) 922 | 0.003044 |
| 3 5 2 5 | 1 2 1 2 | 4 27 | (+) 871 | 0.003744 |
| 2 5 3 5 | 1 1 1 2 | 6 26 | (-) 860 | 0.006945 |
| 2 5 3 5 | 2 1 1 2 | 7 26 | (+) 861 | -0.006180 |
| 2 5 3 5 | 1 2 1 2 | 6 27 | (-) 873 | 0.003801 |
| 2 5 3 5 | 1 6 1 2 | 6 31 | (-) 925 | 0.004069 |
| 2 5 3 5 | 2 6 1 2 | 7 31 | (+) 926 | 0.002993 |
| 2 5 3 5 | 2 6 1 2 | 7 31 | (-) 926 | -0.005906 |
| 8 5 5 5 | 1 1 1 2 | 8 26 | (+) 862 | -0.008519 |
| 8 5 5 5 | 1 1 1 2 | 8 26 | (-) 862 | 0.004658 |
| 8 5 5 5 | 1 2 2 2 | 9 27 | (-) 876 | -0.012149 |
| 8 5 5 5 | 1 6 1 2 | 8 31 | (-) 927 | 0.002977 |
| 7 5 6 5 | 2 6 1 1 | 11 25 | (-) 852 | -0.003044 |
| 7 5 6 5 | 2 2 1 2 | 11 27 | (-) 878 | -0.006770 |
| 7 5 6 5 | 2 6 1 2 | 11 31 | (+) 930 | -0.008519 |
| 7 5 6 5 | 2 6 1 2 | 11 31 | (-) 930 | 0.004658 |
| 6 5 7 5 | 2 6 1 2 | 13 31 | (-) 932 | 0.006945 |
| 4 6 1 6 | 1 1 1 1 | 1 32 | (+) 933 | -0.006180 |
| 4 6 1 6 | 1 2 1 1 | 1 33 | (-) 946 | -0.006770 |
| 4 6 1 6 | 1 2 3 1 | 3 33 | (-) 948 | -0.012149 |
| 8 6 5 6 | 1 1 1 1 | 8 32 | (-) 940 | -0.007179 |
| 8 6 5 6 | 1 1 2 1 | 9 32 | (+) 941 | 0.003744 |
| 7 6 6 6 | 2 1 1 1 | 11 32 | (-) 943 | -0.003801 |
| 3 6 5 1 | 2 1 2 3 | 17 5 | (-) 1093 | -0.003867 |
| 1 6 7 1 | 5 1 1 2 | 23 3 | (-) 1053 | -0.002984 |
| 1 6 7 1 | 2 1 1 3 | 20 5 | (-) 1096 | -0.002611 |
| 1 6 7 1 | 5 1 1 3 | 23 5 | (-) 1099 | -0.003974 |
| 7 2 1 5 | 1 2 3 2 | 5 17 | (-) 1357 | 0.003867 |
| 1 2 7 5 | 1 2 1 2 | 19 17 | (-) 1371 | -0.002806 |
| 7 1 1 6 | 1 1 2 1 | 3 18 | (-) 1378 | 0.002984 |
| 7 1 1 6 | 1 1 3 1 | 5 18 | (-) 1380 | 0.003974 |
| 7 1 1 6 | 1 4 3 1 | 5 21 | (-) 1449 | -0.002611 |
| 3 1 5 6 | 2 3 2 1 | 17 20 | (-) 1438 | 0.002806 |
| 1 1 7 6 | 2 3 1 1 | 20 20 | (-) 1441 | 0.004232 |
| 1 1 7 6 | 1 4 1 1 | 19 21 | (+) 1463 | 0.003435 |
| 1 1 7 6 | 1 4 1 1 | 19 21 | (-) 1463 | 0.004232 |
| 8 5 1 1 | 1 6 1 2 | 1 12 | (-) 1657 | -0.005741 |
| 8 5 1 1 | 1 5 1 3 | 1 17 | (-) 1722 | -0.006517 |
| 7 5 2 1 | 2 4 1 2 | 5 10 | (+) 1635 | 0.007085 |
| 7 5 2 1 | 2 4 1 2 | 5 10 | (-) 1635 | -0.006733 |
| 7 5 2 1 | 2 3 1 3 | 5 15 | (-) 1700 | -0.003192 |
| 7 5 2 1 | 1 4 1 3 | 4 16 | (-) 1712 | -0.004711 |
| 7 5 2 1 | 2 5 1 3 | 5 17 | (-) 1726 | 0.005523 |
| 6 5 3 1 | 2 5 1 2 | 7 11 | (-) 1650 | -0.006517 |
| 6 5 3 1 | 1 3 1 3 | 6 15 | (+) 1701 | -0.002877 |
| 6 5 3 1 | 1 3 1 3 | 6 15 | (-) 1701 | 0.004719 |
| 6 5 3 1 | 2 3 1 3 | 7 15 | (-) 1702 | -0.004222 |
| 6 5 3 1 | 1 4 1 3 | 6 16 | (-) 1714 | -0.007071 |
| 6 5 3 1 | 1 5 1 3 | 6 17 | (-) 1727 | -0.005741 |
| 6 5 3 1 | 2 5 1 3 | 7 17 | (-) 1728 | 0.007837 |
| 4 5 5 1 | 1 5 1 3 | 8 17 | (-) 1729 | -0.007344 |
| 3 5 6 1 | 2 3 1 2 | 11 9 | (-) 1628 | -0.003192 |
| 3 5 6 1 | 1 4 1 2 | 10 10 | (-) 1640 | -0.007071 |
| 3 5 6 1 | 2 5 1 2 | 11 11 | (-) 1654 | 0.007837 |
| 2 5 7 1 | 1 3 1 2 | 12 9 | (+) 1629 | -0.002877 |
| 2 5 7 1 | 1 3 1 2 | 12 9 | (-) 1629 | 0.004719 |
| 2 5 7 1 | 2 3 1 2 | 13 9 | (-) 1630 | -0.004222 |
| 2 5 7 1 | 1 4 1 2 | 12 10 | (-) 1642 | -0.004711 |
| 2 5 7 1 | 1 5 1 2 | 12 11 | (-) 1655 | -0.007344 |
| 2 5 7 1 | 2 5 1 2 | 13 11 | (-) 1656 | 0.005523 |
| 2 5 7 1 | 1 3 1 3 | 12 15 | (+) 1707 | 0.007085 |
| 2 5 7 1 | 1 3 1 3 | 12 15 | (-) 1707 | -0.006733 |
| 8 1 1 5 | 1 1 2 2 | 2 28 | (+) 1866 | 0.004304 |
| 8 1 1 5 | 1 5 1 2 | 1 32 | (-) 1917 | 0.003479 |
| 7 1 2 5 | 2 5 1 1 | 5 27 | (-) 1856 | -0.003603 |
| 6 1 3 5 | 2 4 1 1 | 7 26 | (-) 1845 | 0.003479 |
| 6 1 3 5 | 2 5 1 1 | 7 27 | (-) 1858 | -0.005422 |
| 6 1 3 5 | 2 1 1 2 | 7 28 | (-) 1871 | -0.003998 |
| 6 1 3 5 | 2 5 1 2 | 7 32 | (-) 1923 | -0.004807 |
| 4 1 5 5 | 1 1 2 2 | 9 28 | (+) 1873 | 0.003801 |
| 4 1 5 5 | 1 1 2 2 | 9 28 | (-) 1873 | -0.005490 |
| 2 1 7 5 | 2 4 1 1 | 13 26 | (-) 1851 | -0.004807 |
| 2 1 7 5 | 1 5 1 2 | 12 32 | (-) 1928 | -0.005422 |
| 8 2 1 6 | 1 1 1 1 | 1 33 | (-) 1930 | -0.003603 |
| 8 2 1 6 | 1 2 1 1 | 1 34 | (-) 1943 | -0.005490 |
| 8 2 1 6 | 1 2 3 1 | 3 34 | (-) 1945 | -0.003998 |
| 4 2 5 6 | 1 1 2 1 | 9 33 | (+) 1938 | 0.004304 |
| 3 3 6 7 | 1 2 1 1 | 10 36 | (+) 1978 | -0.003801 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9884
Printed all single excitations greater than 0.199578
Printed all double excitations greater than 0.002596
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2523
Converging for 3 roots.
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CC3 excitation energies with Omega= 1.454890
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.9643746152 26.2419681763
2 1.0453604600 28.4457051146
3 1.4617809757 39.7770837595
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -196.410337269353732
@@ 5 2 -196.329351424556137
@@ 5 3 -195.912930908883084
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 26.2420 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3787 %
Double Excitation Contribution : 1.6213 %
||T1||/||T2|| : 7.7898
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 33 | | 0.700603 |
| 3 7 | 1 1 | 35 | | -0.700603 |
+-----------------------------------------------------------------------------+
| 6 6 2 6 | 2 1 1 1 | 20 32 | 1136 | -0.035472 |
| 3 6 7 6 | 2 1 1 1 | 36 32 | 1152 | 0.027687 |
| 6 7 2 7 | 2 1 1 1 | 20 34 | 1208 | 0.035472 |
| 3 7 7 7 | 2 1 1 1 | 36 34 | 1224 | -0.027687 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9928
Printed all single excitations greater than 0.198372
Printed all double excitations greater than 0.025466
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 28.4457 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2499 %
Double Excitation Contribution : 1.7501 %
||T1||/||T2|| : 7.4927
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 33 | | 0.696207 |
| 3 7 | 1 1 | 35 | | 0.696207 |
+-----------------------------------------------------------------------------+
| 6 6 2 6 | 2 1 1 1 | 20 32 | 1136 | -0.035614 |
| 6 7 2 7 | 2 1 1 1 | 20 34 | 1208 | -0.035614 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9859
Printed all single excitations greater than 0.198242
Printed all double excitations greater than 0.026458
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 39.7771 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8335 %
Double Excitation Contribution : 3.1665 %
||T1||/||T2|| : 5.5300
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 | | 0.968560 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 2 3 3 3 | 14 13 | 446 | 0.045762 |
| 5 1 1 1 | 1 4 3 3 | 13 14 | 481 | 0.047870 |
| 6 1 2 1 | 2 3 1 3 | 20 13 | 452 | 0.053275 |
| 7 1 3 1 | 2 3 1 3 | 22 13 | 454 | 0.053275 |
| 3 1 7 1 | 1 2 1 3 | 35 12 | 431 | -0.045654 |
| 3 1 7 1 | 2 2 1 3 | 36 12 | 432 | 0.049645 |
| 2 5 6 5 | 2 3 1 2 | 34 28 | 1006 | 0.037717 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.196808
Printed all double excitations greater than 0.035589
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.461781
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.964377 26.242043
2 1.045362 28.445752
3 1.461796 39.777503
Converged root to diff. -0.000015 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -195.912915509362875
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 26.2420 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3787 %
Double Excitation Contribution : 1.6213 %
||T1||/||T2|| : 7.7898
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 33 | | 0.700603 |
| 3 7 | 1 1 | 35 | | -0.700603 |
+-----------------------------------------------------------------------------+
| 6 6 2 6 | 2 1 1 1 | 20 32 | 1136 | -0.035472 |
| 3 6 7 6 | 2 1 1 1 | 36 32 | 1152 | 0.027687 |
| 6 7 2 7 | 2 1 1 1 | 20 34 | 1208 | 0.035472 |
| 3 7 7 7 | 2 1 1 1 | 36 34 | 1224 | -0.027687 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9928
Printed all single excitations greater than 0.198372
Printed all double excitations greater than 0.025466
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 28.4458 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2499 %
Double Excitation Contribution : 1.7501 %
||T1||/||T2|| : 7.4927
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 33 | | 0.696207 |
| 3 7 | 1 1 | 35 | | 0.696207 |
+-----------------------------------------------------------------------------+
| 6 6 2 6 | 2 1 1 1 | 20 32 | 1136 | -0.035614 |
| 6 7 2 7 | 2 1 1 1 | 20 34 | 1208 | -0.035614 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9859
Printed all single excitations greater than 0.198242
Printed all double excitations greater than 0.026458
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 39.7775 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8335 %
Double Excitation Contribution : 3.1665 %
||T1||/||T2|| : 5.5300
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 | | 0.968560 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 2 3 3 3 | 14 13 | 446 | 0.045762 |
| 5 1 1 1 | 1 4 3 3 | 13 14 | 481 | 0.047870 |
| 6 1 2 1 | 2 3 1 3 | 20 13 | 452 | 0.053275 |
| 7 1 3 1 | 2 3 1 3 | 22 13 | 454 | 0.053275 |
| 3 1 7 1 | 1 2 1 3 | 35 12 | 431 | -0.045654 |
| 3 1 7 1 | 2 2 1 3 | 36 12 | 432 | 0.049645 |
| 2 5 6 5 | 2 3 1 2 | 34 28 | 1006 | 0.037717 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.196808
Printed all double excitations greater than 0.035589
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= 1.045362
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.964258 26.238800
2 1.045303 28.444136
Converged root to diff. 0.000059 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -196.329409102333329
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 26.2388 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3860 %
Double Excitation Contribution : 1.6140 %
||T1||/||T2|| : 7.8076
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 33 | | 0.700631 |
| 3 7 | 1 1 | 35 | | -0.700631 |
+-----------------------------------------------------------------------------+
| 6 6 2 6 | 2 1 1 1 | 20 32 | 1136 | -0.035389 |
| 3 6 7 6 | 2 1 1 1 | 36 32 | 1152 | 0.027642 |
| 6 7 2 7 | 2 1 1 1 | 20 34 | 1208 | 0.035389 |
| 3 7 7 7 | 2 1 1 1 | 36 34 | 1224 | -0.027642 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9929
Printed all single excitations greater than 0.198379
Printed all double excitations greater than 0.025408
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 28.4441 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2575 %
Double Excitation Contribution : 1.7425 %
||T1||/||T2|| : 7.5093
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 33 | | 0.696224 |
| 3 7 | 1 1 | 35 | | 0.696224 |
+-----------------------------------------------------------------------------+
| 6 6 2 6 | 2 1 1 1 | 20 32 | 1136 | -0.035523 |
| 6 7 2 7 | 2 1 1 1 | 20 34 | 1208 | -0.035523 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9859
Printed all single excitations greater than 0.198250
Printed all double excitations greater than 0.026401
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.964258
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.964241 26.238326
Converged root to diff. 0.000017 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -196.410471107980982
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 26.2383 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3872 %
Double Excitation Contribution : 1.6128 %
||T1||/||T2|| : 7.8106
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 33 | | 0.700636 |
| 3 7 | 1 1 | 35 | | -0.700636 |
+-----------------------------------------------------------------------------+
| 6 6 2 6 | 2 1 1 1 | 20 32 | 1136 | -0.035380 |
| 3 6 7 6 | 2 1 1 1 | 36 32 | 1152 | 0.027636 |
| 6 7 2 7 | 2 1 1 1 | 20 34 | 1208 | 0.035380 |
| 3 7 7 7 | 2 1 1 1 | 36 34 | 1224 | -0.027636 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9929
Printed all single excitations greater than 0.198381
Printed all double excitations greater than 0.025399
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 5010
Converging for 3 roots.
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CC3 excitation energies with Omega= 1.394807
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8857649289 24.1028897990
2 0.9316153913 25.3505443475
3 1.4011789567 38.1280189389
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -196.488946955679040
@@ 5 2 -196.443096493284685
@@ 5 3 -195.973532927797379
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 24.1029 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5896 %
Double Excitation Contribution (+/-): 0.1120 % / 0.2984 %
||T1||/||T2|| : 15.5778
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 33 | | 0.699745 |
| 3 7 | 1 1 | 35 | | 0.699745 |
+-----------------------------------------------------------------------------+
| 3 6 7 6 | 2 1 1 1 | 36 32 | (-) 1152 | -0.016107 |
| 3 7 7 7 | 2 1 1 1 | 36 34 | (-) 1224 | -0.016107 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9899
Printed all single excitations greater than 0.199589
Printed all double excitations greater than 0.012812
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.3505 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5310 %
Double Excitation Contribution (+/-): 0.1132 % / 0.3557 %
||T1||/||T2|| : 14.5685
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 33 | | 0.703735 |
| 3 7 | 1 1 | 35 | | -0.703735 |
+-----------------------------------------------------------------------------+
| 3 6 7 6 | 2 1 1 1 | 36 32 | (-) 1152 | -0.016628 |
| 3 7 7 7 | 2 1 1 1 | 36 34 | (-) 1224 | 0.016628 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9955
Printed all single excitations greater than 0.199530
Printed all double excitations greater than 0.013696
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 38.1280 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1174 %
Double Excitation Contribution (+/-): 0.2729 % / 0.6097 %
||T1||/||T2|| : 10.5970
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 28 | | -0.221804 |
| 5 1 | 1 3 | 13 | | 0.960341 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 4 3 3 | 13 14 | (-) 481 | 0.019421 |
| 6 1 2 1 | 2 3 1 3 | 20 13 | (+) 452 | 0.023609 |
| 6 1 2 1 | 2 3 1 3 | 20 13 | (-) 452 | -0.026605 |
| 7 1 3 1 | 2 3 1 3 | 22 13 | (+) 454 | 0.023609 |
| 7 1 3 1 | 2 3 1 3 | 22 13 | (-) 454 | -0.026605 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9871
Printed all single excitations greater than 0.199115
Printed all double excitations greater than 0.018790
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= 1.401179
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.885769 24.103001
2 0.931619 25.350642
3 1.401194 38.128437
Converged root to diff. -0.000015 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -195.973517581431992
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 24.1030 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5896 %
Double Excitation Contribution (+/-): 0.1120 % / 0.2984 %
||T1||/||T2|| : 15.5778
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 33 | | 0.699745 |
| 3 7 | 1 1 | 35 | | 0.699745 |
+-----------------------------------------------------------------------------+
| 3 6 7 6 | 2 1 1 1 | 36 32 | (-) 1152 | -0.016107 |
| 3 7 7 7 | 2 1 1 1 | 36 34 | (-) 1224 | -0.016107 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9899
Printed all single excitations greater than 0.199589
Printed all double excitations greater than 0.012812
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.3506 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5310 %
Double Excitation Contribution (+/-): 0.1132 % / 0.3557 %
||T1||/||T2|| : 14.5685
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 33 | | 0.703735 |
| 3 7 | 1 1 | 35 | | -0.703735 |
+-----------------------------------------------------------------------------+
| 3 6 7 6 | 2 1 1 1 | 36 32 | (-) 1152 | -0.016628 |
| 3 7 7 7 | 2 1 1 1 | 36 34 | (-) 1224 | 0.016628 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9955
Printed all single excitations greater than 0.199530
Printed all double excitations greater than 0.013696
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 38.1284 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1174 %
Double Excitation Contribution (+/-): 0.2729 % / 0.6097 %
||T1||/||T2|| : 10.5970
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 28 | | -0.221804 |
| 5 1 | 1 3 | 13 | | 0.960341 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 4 3 3 | 13 14 | (-) 481 | 0.019421 |
| 6 1 2 1 | 2 3 1 3 | 20 13 | (+) 452 | 0.023609 |
| 6 1 2 1 | 2 3 1 3 | 20 13 | (-) 452 | -0.026605 |
| 7 1 3 1 | 2 3 1 3 | 22 13 | (+) 454 | 0.023609 |
| 7 1 3 1 | 2 3 1 3 | 22 13 | (-) 454 | -0.026605 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9871
Printed all single excitations greater than 0.199115
Printed all double excitations greater than 0.018790
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= 0.931619
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.885582 24.097921
2 0.931474 25.346706
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= 0.931474
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.885582 24.097919
2 0.931474 25.346704
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -196.443237607327035
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 24.0979 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5917 %
Double Excitation Contribution (+/-): 0.1115 % / 0.2968 %
||T1||/||T2|| : 15.6181
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 33 | | 0.699754 |
| 3 7 | 1 1 | 35 | | 0.699754 |
+-----------------------------------------------------------------------------+
| 3 6 7 6 | 2 1 1 1 | 36 32 | (-) 1152 | -0.016036 |
| 3 7 7 7 | 2 1 1 1 | 36 34 | (-) 1224 | -0.016036 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9899
Printed all single excitations greater than 0.199591
Printed all double excitations greater than 0.012780
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.3467 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5334 %
Double Excitation Contribution (+/-): 0.1126 % / 0.3540 %
||T1||/||T2|| : 14.6050
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 33 | | 0.703746 |
| 3 7 | 1 1 | 35 | | -0.703746 |
+-----------------------------------------------------------------------------+
| 3 6 7 6 | 2 1 1 1 | 36 32 | (-) 1152 | -0.016551 |
| 3 7 7 7 | 2 1 1 1 | 36 34 | (-) 1224 | 0.016551 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9955
Printed all single excitations greater than 0.199533
Printed all double excitations greater than 0.013662
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.885582
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.885559 24.097275
Converged root to diff. 0.000024 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -196.489153293571007
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 24.0973 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5917 %
Double Excitation Contribution (+/-): 0.1115 % / 0.2968 %
||T1||/||T2|| : 15.6181
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 33 | | 0.699754 |
| 3 7 | 1 1 | 35 | | 0.699754 |
+-----------------------------------------------------------------------------+
| 3 6 7 6 | 2 1 1 1 | 36 32 | (-) 1152 | -0.016036 |
| 3 7 7 7 | 2 1 1 1 | 36 34 | (-) 1224 | -0.016036 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9899
Printed all single excitations greater than 0.199591
Printed all double excitations greater than 0.012780
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2254
Converging for 3 roots.
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CC3 excitation energies with Omega= 1.662074
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.9475473633 25.7840753611
2 1.2795206931 34.8175291858
3 1.6554004212 45.0457368815
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -196.427164521200609
@@ 6 2 -196.095191191395429
@@ 6 3 -195.719311463384230
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 25.7841 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5797 %
Double Excitation Contribution : 2.4203 %
||T1||/||T2|| : 6.3495
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 18 | | 0.982663 |
+-----------------------------------------------------------------------------+
| 1 5 5 6 | 4 2 1 1 | 26 18 | 638 | 0.034810 |
| 1 5 5 6 | 1 5 1 1 | 23 21 | 743 | -0.031884 |
| 2 5 6 6 | 1 5 1 1 | 33 21 | 753 | 0.032179 |
| 6 5 1 5 | 2 3 3 2 | 6 28 | 1455 | 0.063775 |
| 5 5 2 5 | 2 3 1 2 | 8 28 | 1457 | 0.045789 |
| 8 5 3 5 | 1 2 1 2 | 13 27 | 1439 | -0.033371 |
| 4 5 7 5 | 1 2 1 2 | 23 27 | 1449 | 0.032875 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9886
Printed all single excitations greater than 0.197565
Printed all double excitations greater than 0.031115
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 34.8175 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8722 %
Double Excitation Contribution : 2.1278 %
||T1||/||T2|| : 6.7820
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 19 | | 0.981099 |
+-----------------------------------------------------------------------------+
| 1 5 5 6 | 2 5 1 1 | 24 21 | 744 | -0.030307 |
| 1 5 6 5 | 1 4 1 2 | 18 29 | 1490 | 0.043487 |
| 1 5 6 5 | 3 4 1 2 | 20 29 | 1492 | 0.029679 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9830
Printed all single excitations greater than 0.197861
Printed all double excitations greater than 0.029174
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 45.0457 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 71.8876 %
Double Excitation Contribution : 28.1124 %
||T1||/||T2|| : 1.5991
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 7 | | 0.838897 |
+-----------------------------------------------------------------------------+
| 2 5 6 6 | 1 5 1 1 | 33 21 | 753 | -0.404116 |
| 5 8 1 7 | 1 1 2 1 | 7 23 | 799 | -0.181949 |
| 7 5 2 7 | 1 1 1 1 | 4 18 | 2157 | -0.202435 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9701
Printed all single excitations greater than 0.169573
Printed all double excitations greater than 0.106042
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.655400
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.947540 25.783869
2 1.279517 34.817438
3 1.655441 45.046850
Converged root to diff. -0.000041 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -195.719270562966273
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 25.7839 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5798 %
Double Excitation Contribution : 2.4202 %
||T1||/||T2|| : 6.3497
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 18 | | 0.982664 |
+-----------------------------------------------------------------------------+
| 1 5 5 6 | 4 2 1 1 | 26 18 | 638 | 0.034810 |
| 1 5 5 6 | 1 5 1 1 | 23 21 | 743 | -0.031884 |
| 2 5 6 6 | 1 5 1 1 | 33 21 | 753 | 0.032170 |
| 6 5 1 5 | 2 3 3 2 | 6 28 | 1455 | 0.063775 |
| 5 5 2 5 | 2 3 1 2 | 8 28 | 1457 | 0.045790 |
| 8 5 3 5 | 1 2 1 2 | 13 27 | 1439 | -0.033371 |
| 4 5 7 5 | 1 2 1 2 | 23 27 | 1449 | 0.032875 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9886
Printed all single excitations greater than 0.197565
Printed all double excitations greater than 0.031114
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 34.8174 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8722 %
Double Excitation Contribution : 2.1278 %
||T1||/||T2|| : 6.7821
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 19 | | 0.981099 |
+-----------------------------------------------------------------------------+
| 1 5 5 6 | 2 5 1 1 | 24 21 | 744 | -0.030308 |
| 1 5 6 5 | 1 4 1 2 | 18 29 | 1490 | 0.043486 |
| 1 5 6 5 | 3 4 1 2 | 20 29 | 1492 | 0.029679 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9830
Printed all single excitations greater than 0.197861
Printed all double excitations greater than 0.029174
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 45.0468 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 71.9575 %
Double Excitation Contribution : 28.0425 %
||T1||/||T2|| : 1.6019
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 7 | | 0.839310 |
+-----------------------------------------------------------------------------+
| 2 5 6 6 | 1 5 1 1 | 33 21 | 753 | -0.403541 |
| 5 8 1 7 | 1 1 2 1 | 7 23 | 799 | -0.181691 |
| 7 5 2 7 | 1 1 1 1 | 4 18 | 2157 | -0.202085 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9701
Printed all single excitations greater than 0.169655
Printed all double excitations greater than 0.105910
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= 1.279517
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.947191 25.774372
2 1.279390 34.813972
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= 1.279390
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.947191 25.774368
2 1.279390 34.813971
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -196.095321962538691
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 25.7744 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6009 %
Double Excitation Contribution : 2.3991 %
||T1||/||T2|| : 6.3782
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 18 | | 0.982776 |
+-----------------------------------------------------------------------------+
| 1 5 5 6 | 4 2 1 1 | 26 18 | 638 | 0.034604 |
| 1 5 5 6 | 1 5 1 1 | 23 21 | 743 | -0.031759 |
| 2 5 6 6 | 1 5 1 1 | 33 21 | 753 | 0.031704 |
| 6 5 1 5 | 2 3 3 2 | 6 28 | 1455 | 0.063493 |
| 5 5 2 5 | 2 3 1 2 | 8 28 | 1457 | 0.045513 |
| 8 5 3 5 | 1 2 1 2 | 13 27 | 1439 | -0.033253 |
| 4 5 7 5 | 1 2 1 2 | 23 27 | 1449 | 0.032684 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9886
Printed all single excitations greater than 0.197586
Printed all double excitations greater than 0.030978
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 34.8140 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8851 %
Double Excitation Contribution : 2.1149 %
||T1||/||T2|| : 6.8032
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 19 | | 0.981171 |
+-----------------------------------------------------------------------------+
| 1 5 5 6 | 2 5 1 1 | 24 21 | 744 | -0.030222 |
| 1 5 6 5 | 1 4 1 2 | 18 29 | 1490 | 0.043298 |
| 1 5 6 5 | 3 4 1 2 | 20 29 | 1492 | 0.029532 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9830
Printed all single excitations greater than 0.197874
Printed all double excitations greater than 0.029085
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.947191
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.946934 25.767374
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.946934
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.946933 25.767369
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -196.427778484840758
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 25.7674 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6165 %
Double Excitation Contribution : 2.3835 %
||T1||/||T2|| : 6.3996
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 18 | | 0.982859 |
+-----------------------------------------------------------------------------+
| 1 5 5 6 | 4 2 1 1 | 26 18 | 638 | 0.034454 |
| 1 5 5 6 | 1 5 1 1 | 23 21 | 743 | -0.031667 |
| 2 5 6 6 | 1 5 1 1 | 33 21 | 753 | 0.031363 |
| 6 5 1 5 | 2 3 3 2 | 6 28 | 1455 | 0.063284 |
| 5 5 2 5 | 2 3 1 2 | 8 28 | 1457 | 0.045312 |
| 8 5 3 5 | 1 2 1 2 | 13 27 | 1439 | -0.033161 |
| 4 5 7 5 | 1 2 1 2 | 23 27 | 1449 | 0.032542 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9886
Printed all single excitations greater than 0.197602
Printed all double excitations greater than 0.030877
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 4485
Converging for 3 roots.
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CC3 excitation energies with Omega= 1.644262
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.9392065923 25.5571114361
2 1.2260899252 33.3636040302
3 1.6403574044 44.6363955738
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -196.435505292224832
@@ 6 2 -196.148621959358479
@@ 6 3 -195.734354480106333
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 25.5571 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3780 %
Double Excitation Contribution (+/-): 0.1306 % / 0.4914 %
||T1||/||T2|| : 12.6404
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 18 | | 0.992658 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 2 3 3 2 | 6 28 | (-) 1455 | -0.027140 |
| 5 5 2 5 | 2 3 1 2 | 8 28 | (+) 1457 | 0.016758 |
| 5 5 2 5 | 2 3 1 2 | 8 28 | (-) 1457 | -0.023508 |
| 8 5 3 5 | 1 2 1 2 | 13 27 | (-) 1439 | 0.017490 |
| 4 5 7 5 | 1 2 1 2 | 23 27 | (-) 1449 | -0.018222 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9938
Printed all single excitations greater than 0.199377
Printed all double excitations greater than 0.015773
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 33.3636 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3526 %
Double Excitation Contribution (+/-): 0.1737 % / 0.4736 %
||T1||/||T2|| : 12.3881
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 19 | | 0.979136 |
+-----------------------------------------------------------------------------+
| 1 5 6 5 | 1 4 1 2 | 18 29 | (-) 1490 | -0.020770 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9794
Printed all single excitations greater than 0.199352
Printed all double excitations greater than 0.016092
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 44.6364 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1039 %
Double Excitation Contribution (+/-): 0.3168 % / 7.5793 %
||T1||/||T2|| : 3.4153
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 7 | | 0.943726 |
+-----------------------------------------------------------------------------+
| 2 5 6 6 | 1 5 1 1 | 33 21 | (-) 753 | -0.208160 |
| 5 8 1 7 | 1 1 2 1 | 7 23 | (-) 799 | -0.100897 |
| 7 5 2 7 | 1 1 1 1 | 4 18 | (-) 2157 | -0.100897 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.191942
Printed all double excitations greater than 0.056200
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.640357
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.939201 25.556949
2 1.226087 33.363522
3 1.640352 44.636246
Converged root to diff. 0.000005 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -195.734359966235928
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 25.5569 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3780 %
Double Excitation Contribution (+/-): 0.1306 % / 0.4914 %
||T1||/||T2|| : 12.6404
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 18 | | 0.992659 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 2 3 3 2 | 6 28 | (-) 1455 | -0.027140 |
| 5 5 2 5 | 2 3 1 2 | 8 28 | (+) 1457 | 0.016758 |
| 5 5 2 5 | 2 3 1 2 | 8 28 | (-) 1457 | -0.023508 |
| 8 5 3 5 | 1 2 1 2 | 13 27 | (-) 1439 | 0.017490 |
| 4 5 7 5 | 1 2 1 2 | 23 27 | (-) 1449 | -0.018222 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9938
Printed all single excitations greater than 0.199377
Printed all double excitations greater than 0.015773
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 33.3635 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3526 %
Double Excitation Contribution (+/-): 0.1737 % / 0.4736 %
||T1||/||T2|| : 12.3881
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 19 | | 0.979137 |
+-----------------------------------------------------------------------------+
| 1 5 6 5 | 1 4 1 2 | 18 29 | (-) 1490 | -0.020770 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9794
Printed all single excitations greater than 0.199352
Printed all double excitations greater than 0.016092
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 44.6362 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1039 %
Double Excitation Contribution (+/-): 0.3168 % / 7.5793 %
||T1||/||T2|| : 3.4153
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 7 | | 0.943727 |
+-----------------------------------------------------------------------------+
| 2 5 6 6 | 1 5 1 1 | 33 21 | (-) 753 | -0.208160 |
| 5 8 1 7 | 1 1 2 1 | 7 23 | (-) 799 | -0.100897 |
| 7 5 2 7 | 1 1 1 1 | 4 18 | (-) 2157 | -0.100897 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.191942
Printed all double excitations greater than 0.056200
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= 1.226087
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.938787 25.545688
2 1.225939 33.359498
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= 1.225939
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.938787 25.545683
2 1.225939 33.359495
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -196.148772961309021
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 25.5457 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3835 %
Double Excitation Contribution (+/-): 0.1296 % / 0.4869 %
||T1||/||T2|| : 12.6965
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 18 | | 0.992688 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 2 3 3 2 | 6 28 | (-) 1455 | -0.026983 |
| 5 5 2 5 | 2 3 1 2 | 8 28 | (+) 1457 | 0.016618 |
| 5 5 2 5 | 2 3 1 2 | 8 28 | (-) 1457 | -0.023364 |
| 8 5 3 5 | 1 2 1 2 | 13 27 | (-) 1439 | 0.017422 |
| 4 5 7 5 | 1 2 1 2 | 23 27 | (-) 1449 | -0.018090 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9938
Printed all single excitations greater than 0.199383
Printed all double excitations greater than 0.015704
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 33.3595 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3580 %
Double Excitation Contribution (+/-): 0.1723 % / 0.4697 %
||T1||/||T2|| : 12.4405
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 19 | | 0.979163 |
+-----------------------------------------------------------------------------+
| 1 5 6 5 | 1 4 1 2 | 18 29 | (-) 1490 | -0.020669 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9794
Printed all single excitations greater than 0.199357
Printed all double excitations greater than 0.016025
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.938787
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.938549 25.539214
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.938549
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.938549 25.539207
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -196.436163266545776
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 25.5392 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3867 %
Double Excitation Contribution (+/-): 0.1290 % / 0.4843 %
||T1||/||T2|| : 12.7305
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 18 | | 0.992707 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 2 3 3 2 | 6 28 | (-) 1455 | -0.026893 |
| 5 5 2 5 | 2 3 1 2 | 8 28 | (+) 1457 | 0.016541 |
| 5 5 2 5 | 2 3 1 2 | 8 28 | (-) 1457 | -0.023283 |
| 8 5 3 5 | 1 2 1 2 | 13 27 | (-) 1439 | 0.017384 |
| 4 5 7 5 | 1 2 1 2 | 23 27 | (-) 1449 | -0.018014 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9938
Printed all single excitations greater than 0.199386
Printed all double excitations greater than 0.015662
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2254
Converging for 3 roots.
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CC3 excitation energies with Omega= 1.662074
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.9475473633 25.7840753611
2 1.2795206931 34.8175291858
3 1.6554004212 45.0457368815
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -196.427164521200581
@@ 7 2 -196.095191191395429
@@ 7 3 -195.719311463384230
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 25.7841 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5797 %
Double Excitation Contribution : 2.4203 %
||T1||/||T2|| : 6.3495
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 19 | | 0.982663 |
+-----------------------------------------------------------------------------+
| 5 5 1 7 | 2 6 2 1 | 8 23 | 800 | 0.032179 |
| 1 5 5 7 | 5 1 1 1 | 27 18 | 639 | 0.034810 |
| 2 5 6 7 | 2 5 1 1 | 34 22 | 790 | -0.031884 |
| 7 5 1 5 | 2 4 2 2 | 4 29 | 1775 | -0.033371 |
| 5 5 3 5 | 5 4 1 2 | 12 29 | 1783 | 0.032875 |
| 4 5 6 5 | 1 4 1 2 | 18 29 | 1789 | 0.045789 |
| 1 5 7 5 | 2 4 1 2 | 20 29 | 1791 | 0.063775 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9886
Printed all single excitations greater than 0.197565
Printed all double excitations greater than 0.031115
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 34.8175 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8722 %
Double Excitation Contribution : 2.1278 %
||T1||/||T2|| : 6.7820
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 20 | | 0.981099 |
+-----------------------------------------------------------------------------+
| 3 5 7 7 | 1 5 1 1 | 35 22 | 791 | -0.030307 |
| 8 5 2 5 | 1 6 1 2 | 7 31 | 1824 | 0.029679 |
| 5 5 3 5 | 2 6 1 2 | 9 31 | 1826 | 0.043487 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9830
Printed all single excitations greater than 0.197861
Printed all double excitations greater than 0.029174
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 45.0457 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 71.8876 %
Double Excitation Contribution : 28.1124 %
||T1||/||T2|| : 1.5991
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 8 | | 0.838897 |
+-----------------------------------------------------------------------------+
| 5 5 1 7 | 2 6 2 1 | 8 23 | 800 | -0.404116 |
| 2 5 6 7 | 2 4 1 1 | 34 21 | 754 | -0.181949 |
| 3 5 6 6 | 1 5 1 1 | 10 21 | 2202 | -0.202435 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9701
Printed all single excitations greater than 0.169573
Printed all double excitations greater than 0.106042
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.655400
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.947540 25.783869
2 1.279517 34.817438
3 1.655441 45.046850
Converged root to diff. -0.000041 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -195.719270562966244
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 25.7839 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5798 %
Double Excitation Contribution : 2.4202 %
||T1||/||T2|| : 6.3497
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 19 | | 0.982664 |
+-----------------------------------------------------------------------------+
| 5 5 1 7 | 2 6 2 1 | 8 23 | 800 | 0.032170 |
| 1 5 5 7 | 5 1 1 1 | 27 18 | 639 | 0.034810 |
| 2 5 6 7 | 2 5 1 1 | 34 22 | 790 | -0.031884 |
| 7 5 1 5 | 2 4 2 2 | 4 29 | 1775 | -0.033371 |
| 5 5 3 5 | 5 4 1 2 | 12 29 | 1783 | 0.032875 |
| 4 5 6 5 | 1 4 1 2 | 18 29 | 1789 | 0.045790 |
| 1 5 7 5 | 2 4 1 2 | 20 29 | 1791 | 0.063775 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9886
Printed all single excitations greater than 0.197565
Printed all double excitations greater than 0.031114
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 34.8174 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8722 %
Double Excitation Contribution : 2.1278 %
||T1||/||T2|| : 6.7821
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 20 | | 0.981099 |
+-----------------------------------------------------------------------------+
| 3 5 7 7 | 1 5 1 1 | 35 22 | 791 | -0.030308 |
| 8 5 2 5 | 1 6 1 2 | 7 31 | 1824 | 0.029679 |
| 5 5 3 5 | 2 6 1 2 | 9 31 | 1826 | 0.043486 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9830
Printed all single excitations greater than 0.197861
Printed all double excitations greater than 0.029174
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 45.0468 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 71.9575 %
Double Excitation Contribution : 28.0425 %
||T1||/||T2|| : 1.6019
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 8 | | 0.839310 |
+-----------------------------------------------------------------------------+
| 5 5 1 7 | 2 6 2 1 | 8 23 | 800 | -0.403541 |
| 2 5 6 7 | 2 4 1 1 | 34 21 | 754 | -0.181691 |
| 3 5 6 6 | 1 5 1 1 | 10 21 | 2202 | -0.202085 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9701
Printed all single excitations greater than 0.169655
Printed all double excitations greater than 0.105910
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= 1.279517
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.947191 25.774372
2 1.279390 34.813972
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= 1.279390
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.947191 25.774368
2 1.279390 34.813971
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -196.095321962538662
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 25.7744 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6009 %
Double Excitation Contribution : 2.3991 %
||T1||/||T2|| : 6.3782
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 19 | | 0.982776 |
+-----------------------------------------------------------------------------+
| 5 5 1 7 | 2 6 2 1 | 8 23 | 800 | 0.031704 |
| 1 5 5 7 | 5 1 1 1 | 27 18 | 639 | 0.034604 |
| 2 5 6 7 | 2 5 1 1 | 34 22 | 790 | -0.031759 |
| 7 5 1 5 | 2 4 2 2 | 4 29 | 1775 | -0.033253 |
| 5 5 3 5 | 5 4 1 2 | 12 29 | 1783 | 0.032684 |
| 4 5 6 5 | 1 4 1 2 | 18 29 | 1789 | 0.045513 |
| 1 5 7 5 | 2 4 1 2 | 20 29 | 1791 | 0.063493 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9886
Printed all single excitations greater than 0.197586
Printed all double excitations greater than 0.030978
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 34.8140 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8851 %
Double Excitation Contribution : 2.1149 %
||T1||/||T2|| : 6.8032
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 20 | | 0.981171 |
+-----------------------------------------------------------------------------+
| 3 5 7 7 | 1 5 1 1 | 35 22 | 791 | -0.030222 |
| 8 5 2 5 | 1 6 1 2 | 7 31 | 1824 | 0.029532 |
| 5 5 3 5 | 2 6 1 2 | 9 31 | 1826 | 0.043298 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9830
Printed all single excitations greater than 0.197874
Printed all double excitations greater than 0.029085
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.947191
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.946934 25.767374
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.946934
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.946933 25.767369
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -196.427778484840758
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 25.7674 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6165 %
Double Excitation Contribution : 2.3835 %
||T1||/||T2|| : 6.3996
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 19 | | 0.982859 |
+-----------------------------------------------------------------------------+
| 5 5 1 7 | 2 6 2 1 | 8 23 | 800 | 0.031363 |
| 1 5 5 7 | 5 1 1 1 | 27 18 | 639 | 0.034454 |
| 2 5 6 7 | 2 5 1 1 | 34 22 | 790 | -0.031667 |
| 7 5 1 5 | 2 4 2 2 | 4 29 | 1775 | -0.033161 |
| 5 5 3 5 | 5 4 1 2 | 12 29 | 1783 | 0.032542 |
| 4 5 6 5 | 1 4 1 2 | 18 29 | 1789 | 0.045312 |
| 1 5 7 5 | 2 4 1 2 | 20 29 | 1791 | 0.063284 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9886
Printed all single excitations greater than 0.197602
Printed all double excitations greater than 0.030877
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 4485
Converging for 3 roots.
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CC3 excitation energies with Omega= 1.644262
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.9392065923 25.5571114361
2 1.2260899252 33.3636040302
3 1.6403574044 44.6363955738
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -196.435505292224832
@@ 7 2 -196.148621959358479
@@ 7 3 -195.734354480106333
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 25.5571 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3780 %
Double Excitation Contribution (+/-): 0.1306 % / 0.4914 %
||T1||/||T2|| : 12.6404
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 19 | | 0.992658 |
+-----------------------------------------------------------------------------+
| 6 7 1 6 | 1 2 2 1 | 3 11 | (+) 1061 | -0.016758 |
| 7 5 1 5 | 2 4 2 2 | 4 29 | (-) 1775 | 0.017490 |
| 5 5 3 5 | 5 4 1 2 | 12 29 | (-) 1783 | -0.018222 |
| 4 5 6 5 | 1 4 1 2 | 18 29 | (-) 1789 | -0.023508 |
| 1 5 7 5 | 2 4 1 2 | 20 29 | (-) 1791 | -0.027140 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9938
Printed all single excitations greater than 0.199377
Printed all double excitations greater than 0.015773
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 33.3636 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3526 %
Double Excitation Contribution (+/-): 0.1737 % / 0.4736 %
||T1||/||T2|| : 12.3881
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 20 | | 0.979136 |
+-----------------------------------------------------------------------------+
| 5 5 3 5 | 2 6 1 2 | 9 31 | (-) 1826 | -0.020770 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9794
Printed all single excitations greater than 0.199352
Printed all double excitations greater than 0.016092
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 44.6364 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1039 %
Double Excitation Contribution (+/-): 0.3168 % / 7.5793 %
||T1||/||T2|| : 3.4153
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 8 | | 0.943726 |
+-----------------------------------------------------------------------------+
| 5 5 1 7 | 2 6 2 1 | 8 23 | (-) 800 | -0.208160 |
| 2 5 6 7 | 2 4 1 1 | 34 21 | (-) 754 | -0.100897 |
| 3 5 6 6 | 1 5 1 1 | 10 21 | (-) 2202 | -0.100897 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.191942
Printed all double excitations greater than 0.056200
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.640357
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.939201 25.556949
2 1.226087 33.363522
3 1.640352 44.636246
Converged root to diff. 0.000005 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -195.734359966235928
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 25.5569 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3780 %
Double Excitation Contribution (+/-): 0.1306 % / 0.4914 %
||T1||/||T2|| : 12.6404
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 19 | | 0.992659 |
+-----------------------------------------------------------------------------+
| 6 7 1 6 | 1 2 2 1 | 3 11 | (+) 1061 | -0.016758 |
| 7 5 1 5 | 2 4 2 2 | 4 29 | (-) 1775 | 0.017490 |
| 5 5 3 5 | 5 4 1 2 | 12 29 | (-) 1783 | -0.018222 |
| 4 5 6 5 | 1 4 1 2 | 18 29 | (-) 1789 | -0.023508 |
| 1 5 7 5 | 2 4 1 2 | 20 29 | (-) 1791 | -0.027140 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9938
Printed all single excitations greater than 0.199377
Printed all double excitations greater than 0.015773
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 33.3635 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3526 %
Double Excitation Contribution (+/-): 0.1737 % / 0.4736 %
||T1||/||T2|| : 12.3881
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 20 | | 0.979137 |
+-----------------------------------------------------------------------------+
| 5 5 3 5 | 2 6 1 2 | 9 31 | (-) 1826 | -0.020770 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9794
Printed all single excitations greater than 0.199352
Printed all double excitations greater than 0.016092
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 44.6362 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1039 %
Double Excitation Contribution (+/-): 0.3168 % / 7.5793 %
||T1||/||T2|| : 3.4153
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 8 | | 0.943727 |
+-----------------------------------------------------------------------------+
| 5 5 1 7 | 2 6 2 1 | 8 23 | (-) 800 | -0.208160 |
| 2 5 6 7 | 2 4 1 1 | 34 21 | (-) 754 | -0.100897 |
| 3 5 6 6 | 1 5 1 1 | 10 21 | (-) 2202 | -0.100897 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.191942
Printed all double excitations greater than 0.056200
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= 1.226087
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.938787 25.545688
2 1.225939 33.359498
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= 1.225939
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.938787 25.545683
2 1.225939 33.359495
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -196.148772961309021
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 25.5457 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3835 %
Double Excitation Contribution (+/-): 0.1296 % / 0.4869 %
||T1||/||T2|| : 12.6965
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 19 | | 0.992688 |
+-----------------------------------------------------------------------------+
| 6 7 1 6 | 1 2 2 1 | 3 11 | (+) 1061 | -0.016618 |
| 7 5 1 5 | 2 4 2 2 | 4 29 | (-) 1775 | 0.017422 |
| 5 5 3 5 | 5 4 1 2 | 12 29 | (-) 1783 | -0.018090 |
| 4 5 6 5 | 1 4 1 2 | 18 29 | (-) 1789 | -0.023364 |
| 1 5 7 5 | 2 4 1 2 | 20 29 | (-) 1791 | -0.026983 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9938
Printed all single excitations greater than 0.199383
Printed all double excitations greater than 0.015704
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 33.3595 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3580 %
Double Excitation Contribution (+/-): 0.1723 % / 0.4697 %
||T1||/||T2|| : 12.4405
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 20 | | 0.979163 |
+-----------------------------------------------------------------------------+
| 5 5 3 5 | 2 6 1 2 | 9 31 | (-) 1826 | -0.020669 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9794
Printed all single excitations greater than 0.199357
Printed all double excitations greater than 0.016025
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.938787
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.938549 25.539214
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.938549
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.938549 25.539207
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -196.436163266545776
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 25.5392 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3867 %
Double Excitation Contribution (+/-): 0.1290 % / 0.4843 %
||T1||/||T2|| : 12.7305
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 19 | | 0.992707 |
+-----------------------------------------------------------------------------+
| 6 7 1 6 | 1 2 2 1 | 3 11 | (+) 1061 | -0.016541 |
| 7 5 1 5 | 2 4 2 2 | 4 29 | (-) 1775 | 0.017384 |
| 5 5 3 5 | 5 4 1 2 | 12 29 | (-) 1783 | -0.018014 |
| 4 5 6 5 | 1 4 1 2 | 18 29 | (-) 1789 | -0.023283 |
| 1 5 7 5 | 2 4 1 2 | 20 29 | (-) 1791 | -0.026893 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9938
Printed all single excitations greater than 0.199386
Printed all double excitations greater than 0.015662
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1994
Converging for 3 roots.
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CC3 excitation energies with Omega= 1.908426
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.9645407803 26.2464897598
2 0.9650264110 26.2597044421
3 1.7038419878 46.3638989632
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -196.410171104209212
@@ 8 2 -196.409685473556664
@@ 8 3 -195.670869896738878
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 26.2465 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3693 %
Double Excitation Contribution : 1.6307 %
||T1||/||T2|| : 7.7667
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 12 | | 0.700568 |
| 3 6 | 1 1 | 10 | | 0.700568 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 1 2 2 2 | 9 27 | 1873 | 0.030707 |
| 8 6 1 6 | 1 2 3 1 | 3 33 | 1945 | 0.030707 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9917
Printed all single excitations greater than 0.198363
Printed all double excitations greater than 0.025540
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.2597 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4179 %
Double Excitation Contribution : 1.5821 %
||T1||/||T2|| : 7.8872
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 12 | | 0.700546 |
| 3 6 | 1 1 | 10 | | -0.700546 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 1 2 2 2 | 9 27 | 1873 | -0.030441 |
| 8 6 1 6 | 1 2 3 1 | 3 33 | 1945 | 0.030441 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9917
Printed all single excitations greater than 0.198412
Printed all double excitations greater than 0.025156
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 46.3639 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0402 %
Double Excitation Contribution : 99.9598 %
||T1||/||T2|| : 0.0201
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 12 | | -0.013860 |
| 3 6 | 1 1 | 10 | | 0.013860 |
+-----------------------------------------------------------------------------+
| 1 5 6 7 | 1 1 1 1 | 18 18 | 877 | -0.702626 |
| 3 5 5 6 | 2 3 2 1 | 17 19 | 1428 | 0.702626 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9939
Printed all single excitations greater than 0.004011
Printed all double excitations greater than 0.199960
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.703842
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.964459 26.244275
2 0.964945 26.257498
3 1.714103 46.643115
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.714103
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.964464 26.244402
2 0.964950 26.257628
3 1.713617 46.629889
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.713617
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.964464 26.244396
2 0.964950 26.257622
3 1.713640 46.630517
Converged root to diff. -0.000023 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -195.661071878492805
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 26.2444 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3738 %
Double Excitation Contribution : 1.6262 %
||T1||/||T2|| : 7.7777
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 12 | | 0.700585 |
| 3 6 | 1 1 | 10 | | 0.700585 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 1 2 2 2 | 9 27 | 1873 | 0.030642 |
| 8 6 1 6 | 1 2 3 1 | 3 33 | 1945 | 0.030642 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9917
Printed all single excitations greater than 0.198367
Printed all double excitations greater than 0.025505
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.2576 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4219 %
Double Excitation Contribution : 1.5781 %
||T1||/||T2|| : 7.8973
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 12 | | 0.700561 |
| 3 6 | 1 1 | 10 | | -0.700561 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 1 2 2 2 | 9 27 | 1873 | -0.030386 |
| 8 6 1 6 | 1 2 3 1 | 3 33 | 1945 | 0.030386 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9917
Printed all single excitations greater than 0.198416
Printed all double excitations greater than 0.025125
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 46.6305 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0400 %
Double Excitation Contribution : 99.9600 %
||T1||/||T2|| : 0.0200
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 12 | | -0.013796 |
| 3 6 | 1 1 | 10 | | 0.013796 |
+-----------------------------------------------------------------------------+
| 1 5 6 7 | 1 1 1 1 | 18 18 | 877 | -0.702498 |
| 3 5 5 6 | 2 3 2 1 | 17 19 | 1428 | 0.702498 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9937
Printed all single excitations greater than 0.004000
Printed all double excitations greater than 0.199960
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= 0.964950
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.964239 26.238290
2 0.964723 26.251454
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= 0.964723
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.964239 26.238288
2 0.964723 26.251452
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -196.409988751564072
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 26.2383 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3874 %
Double Excitation Contribution : 1.6126 %
||T1||/||T2|| : 7.8109
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 12 | | 0.700636 |
| 3 6 | 1 1 | 10 | | 0.700636 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 1 2 2 2 | 9 27 | 1873 | 0.030455 |
| 8 6 1 6 | 1 2 3 1 | 3 33 | 1945 | 0.030455 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9918
Printed all single excitations greater than 0.198381
Printed all double excitations greater than 0.025398
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.2515 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4341 %
Double Excitation Contribution : 1.5659 %
||T1||/||T2|| : 7.9284
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 12 | | 0.700608 |
| 3 6 | 1 1 | 10 | | -0.700608 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 1 2 2 2 | 9 27 | 1873 | -0.030194 |
| 8 6 1 6 | 1 2 3 1 | 3 33 | 1945 | 0.030194 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9917
Printed all single excitations greater than 0.198428
Printed all double excitations greater than 0.025027
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.964239
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.964239 26.238284
Converged root to diff. 0.000000 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -196.410472666307697
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 26.2383 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3874 %
Double Excitation Contribution : 1.6126 %
||T1||/||T2|| : 7.8109
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 12 | | 0.700636 |
| 3 6 | 1 1 | 10 | | 0.700636 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 1 2 2 2 | 9 27 | 1873 | 0.030455 |
| 8 6 1 6 | 1 2 3 1 | 3 33 | 1945 | 0.030455 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9918
Printed all single excitations greater than 0.198381
Printed all double excitations greater than 0.025398
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3975
Converging for 3 roots.
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CC3 excitation energies with Omega= 1.892179
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.9318155272 25.3559903246
2 0.9669682369 26.3125442139
3 1.7103341365 46.5405593158
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -196.442896357302658
@@ 8 2 -196.407743647615263
@@ 8 3 -195.664377748041659
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 25.3560 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5280 %
Double Excitation Contribution (+/-): 0.1140 % / 0.3580 %
||T1||/||T2|| : 14.5219
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 12 | | 0.703722 |
| 3 6 | 1 1 | 10 | | 0.703722 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 1 2 2 2 | 9 27 | (-) 1873 | -0.014750 |
| 8 6 1 6 | 1 2 3 1 | 3 33 | (-) 1945 | -0.014750 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9954
Printed all single excitations greater than 0.199527
Printed all double excitations greater than 0.013740
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.3125 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4756 %
Double Excitation Contribution (+/-): 0.1309 % / 0.3935 %
||T1||/||T2|| : 13.7729
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 12 | | 0.704296 |
| 3 6 | 1 1 | 10 | | -0.704296 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 1 2 2 2 | 9 27 | (-) 1873 | 0.014984 |
| 8 6 1 6 | 1 2 3 1 | 3 33 | (-) 1945 | -0.014984 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9963
Printed all single excitations greater than 0.199475
Printed all double excitations greater than 0.014483
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 46.5406 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0154 %
Double Excitation Contribution (+/-): 0.0661 % / 99.9185 %
||T1||/||T2|| : 0.0124
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 12 | | 0.008116 |
| 3 6 | 1 1 | 10 | | 0.008116 |
| 6 3 | 1 1 | 6 | | -0.003261 |
| 7 2 | 1 1 | 4 | | -0.003261 |
+-----------------------------------------------------------------------------+
| 1 5 6 7 | 1 1 1 1 | 18 18 | (-) 877 | 0.701629 |
| 3 5 5 6 | 2 3 2 1 | 17 19 | (-) 1428 | 0.701629 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9923
Printed all single excitations greater than 0.002482
Printed all double excitations greater than 0.199985
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.710334
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.931736 25.353831
2 0.966893 26.310491
3 1.718204 46.754711
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.718204
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.931741 25.353971
2 0.966889 26.310395
3 1.717880 46.745883
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.717880
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.931741 25.353965
2 0.966889 26.310389
3 1.717893 46.746247
Converged root to diff. -0.000013 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -195.656818848598533
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 25.3540 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5291 %
Double Excitation Contribution (+/-): 0.1137 % / 0.3572 %
||T1||/||T2|| : 14.5385
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 12 | | 0.703728 |
| 3 6 | 1 1 | 10 | | 0.703728 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 1 2 2 2 | 9 27 | (-) 1873 | -0.014732 |
| 8 6 1 6 | 1 2 3 1 | 3 33 | (-) 1945 | -0.014732 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9954
Printed all single excitations greater than 0.199529
Printed all double excitations greater than 0.013724
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.3104 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4769 %
Double Excitation Contribution (+/-): 0.1306 % / 0.3925 %
||T1||/||T2|| : 13.7906
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 12 | | 0.704301 |
| 3 6 | 1 1 | 10 | | -0.704301 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 1 2 2 2 | 9 27 | (-) 1873 | 0.014956 |
| 8 6 1 6 | 1 2 3 1 | 3 33 | (-) 1945 | -0.014956 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9963
Printed all single excitations greater than 0.199476
Printed all double excitations greater than 0.014465
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 46.7462 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0154 %
Double Excitation Contribution (+/-): 0.0670 % / 99.9176 %
||T1||/||T2|| : 0.0124
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 12 | | 0.008079 |
| 3 6 | 1 1 | 10 | | 0.008079 |
| 6 3 | 1 1 | 6 | | -0.003360 |
| 7 2 | 1 1 | 4 | | -0.003360 |
+-----------------------------------------------------------------------------+
| 1 5 6 7 | 1 1 1 1 | 18 18 | (-) 877 | 0.701516 |
| 3 5 5 6 | 2 3 2 1 | 17 19 | (-) 1428 | 0.701516 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9922
Printed all single excitations greater than 0.002483
Printed all double excitations greater than 0.199985
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= 0.966889
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.931483 25.346947
2 0.966646 26.303765
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= 0.966646
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.931483 25.346944
2 0.966645 26.303762
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -196.408066402344872
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 25.3469 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5332 %
Double Excitation Contribution (+/-): 0.1127 % / 0.3541 %
||T1||/||T2|| : 14.6023
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 12 | | 0.703745 |
| 3 6 | 1 1 | 10 | | 0.703745 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 1 2 2 2 | 9 27 | (-) 1873 | -0.014633 |
| 8 6 1 6 | 1 2 3 1 | 3 33 | (-) 1945 | -0.014633 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9955
Printed all single excitations greater than 0.199533
Printed all double excitations greater than 0.013665
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.3038 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4823 %
Double Excitation Contribution (+/-): 0.1291 % / 0.3886 %
||T1||/||T2|| : 13.8626
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 12 | | 0.704323 |
| 3 6 | 1 1 | 10 | | -0.704323 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 1 2 2 2 | 9 27 | (-) 1873 | 0.014850 |
| 8 6 1 6 | 1 2 3 1 | 3 33 | (-) 1945 | -0.014850 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9963
Printed all single excitations greater than 0.199482
Printed all double excitations greater than 0.014390
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.931483
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.931467 25.346501
Converged root to diff. 0.000016 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -196.443245089209597
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 25.3465 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5332 %
Double Excitation Contribution (+/-): 0.1127 % / 0.3541 %
||T1||/||T2|| : 14.6023
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 12 | | 0.703745 |
| 3 6 | 1 1 | 10 | | 0.703745 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 1 2 2 2 | 9 27 | (-) 1873 | -0.014633 |
| 8 6 1 6 | 1 2 3 1 | 3 33 | (-) 1945 | -0.014633 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9955
Printed all single excitations greater than 0.199533
Printed all double excitations greater than 0.013665
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -197.0242133406
Total MP2 energy: -197.3637810711
Total CC2 energy: -197.3647471751
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 1.3248928 | 36.05217 | 290780.352 | 98.97 |
| ^1Ag | 2 | 1.4702999 | 40.00890 | 322693.534 | 98.27 |
| ^1Ag | 3 | 1.6361240 | 44.52120 | 359087.708 | 97.34 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 1.2083041 | 32.87963 | 265192.088 | 99.72 |
| ^3Ag | 2 | 1.2720238 | 34.61353 | 279176.943 | 99.64 |
| ^3Ag | 3 | 1.5167236 | 41.27215 | 332882.354 | 99.33 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.7486059 | 20.37060 | 164300.008 | 97.91 |
| ^1B3u | 2 | 1.6911095 | 46.01743 | 371155.634 | 98.38 |
| ^1B3u | 3 | 1.7772205 | 48.36063 | 390054.802 | 98.64 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.7127788 | 19.39570 | 156436.866 | 99.32 |
| ^3B3u | 2 | 1.6515136 | 44.93997 | 362465.341 | 99.53 |
| ^3B3u | 3 | 1.7149268 | 46.66553 | 376382.921 | 99.54 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.7486059 | 20.37060 | 164300.008 | 97.91 |
| ^1B2u | 2 | 1.6911095 | 46.01743 | 371155.634 | 98.38 |
| ^1B2u | 3 | 1.7772205 | 48.36063 | 390054.802 | 98.64 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.7127788 | 19.39570 | 156436.866 | 99.32 |
| ^3B2u | 2 | 1.6515136 | 44.93997 | 362465.341 | 99.53 |
| ^3B2u | 3 | 1.7149268 | 46.66553 | 376382.921 | 99.54 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 1.3120579 | 35.70291 | 287963.412 | 98.88 |
| ^1B1g | 2 | 1.3248928 | 36.05217 | 290780.363 | 98.82 |
| ^1B1g | 3 | 1.8752830 | 51.02905 | 411577.042 | 97.30 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 1.2720236 | 34.61352 | 279176.898 | 99.64 |
| ^3B1g | 2 | 1.3127921 | 35.72289 | 288124.566 | 99.60 |
| ^3B1g | 3 | 1.8491151 | 50.31698 | 405833.857 | 99.11 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.9656232 | 26.27594 | 211929.799 | 98.80 |
| ^1B1u | 2 | 1.0478045 | 28.51221 | 229966.502 | 98.67 |
| ^1B1u | 3 | 1.4524025 | 39.52188 | 318765.491 | 97.52 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.8869155 | 24.13420 | 194655.447 | 99.65 |
| ^3B1u | 2 | 0.9324373 | 25.37291 | 204646.339 | 99.61 |
| ^3B1u | 3 | 1.3942830 | 37.94037 | 306009.742 | 99.25 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.9485940 | 25.81256 | 208192.311 | 98.39 |
| ^1B2g | 2 | 1.2803848 | 34.84104 | 281011.970 | 98.48 |
| ^1B2g | 3 | 1.6683288 | 45.39754 | 366155.850 | 96.16 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.9387311 | 25.54417 | 206027.659 | 99.52 |
| ^3B2g | 2 | 1.2269470 | 33.38693 | 269283.744 | 99.51 |
| ^3B2g | 3 | 1.6491103 | 44.87457 | 361937.879 | 98.70 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.9485940 | 25.81256 | 208192.311 | 98.39 |
| ^1B3g | 2 | 1.2803848 | 34.84104 | 281011.970 | 98.48 |
| ^1B3g | 3 | 1.6683288 | 45.39754 | 366155.850 | 96.16 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.9387311 | 25.54417 | 206027.659 | 99.52 |
| ^3B3g | 2 | 1.2269470 | 33.38693 | 269283.744 | 99.51 |
| ^3B3g | 3 | 1.6491103 | 44.87457 | 361937.879 | 98.70 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.9656232 | 26.27594 | 211929.802 | 98.80 |
| ^1Au | 2 | 0.9663299 | 26.29517 | 212084.899 | 98.82 |
| ^1Au | 3 | 2.2329965 | 60.76293 | 490086.089 | 97.42 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.9324375 | 25.37292 | 204646.381 | 99.61 |
| ^3Au | 2 | 0.9681692 | 26.34523 | 212488.587 | 99.58 |
| ^3Au | 3 | 2.2046193 | 59.99074 | 483858.005 | 99.13 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -196.0398543946
2 ^1Ag -195.8944472364
3 ^1Ag -195.7286231795
1 ^3Ag -196.1564431026
2 ^3Ag -196.0927234144
3 ^3Ag -195.8480235544
1 ^1B3u -196.6161412508
2 ^1B3u -195.6736376617
3 ^1B3u -195.5875267128
1 ^3B3u -196.6519683592
2 ^3B3u -195.7132335494
3 ^3B3u -195.6498203873
1 ^1B2u -196.6161412508
2 ^1B2u -195.6736376617
3 ^1B2u -195.5875267128
1 ^3B2u -196.6519683592
2 ^3B2u -195.7132335494
3 ^3B2u -195.6498203873
1 ^1B1g -196.0526893159
2 ^1B1g -196.0398543456
3 ^1B1g -195.4894641733
1 ^3B1g -196.0927236204
2 ^3B1g -196.0519550441
3 ^3B1g -195.5156320464
1 ^1B1u -196.3991239518
2 ^1B1u -196.3169426875
3 ^1B1u -195.9123447176
1 ^3B1u -196.4778316896
2 ^3B1u -196.4323098363
3 ^3B1u -195.9704641861
1 ^1B2g -196.4161532010
2 ^1B2g -196.0843624185
3 ^1B2g -195.6964183541
1 ^3B2g -196.4260160829
2 ^3B2g -196.1378001487
3 ^3B2g -195.7156368412
1 ^1B3g -196.4161532010
2 ^1B3g -196.0843624185
3 ^1B3g -195.6964183541
1 ^3B3g -196.4260160829
2 ^3B3g -196.1378001487
3 ^3B3g -195.7156368412
1 ^1Au -196.3991239367
2 ^1Au -196.3984172640
3 ^1Au -195.1317506283
1 ^3Au -196.4323096472
2 ^3Au -196.3965779276
3 ^3Au -195.1601278676
Total SCF energy: -197.0242133406
Total RSTAR energy: -197.3647471751
Total CCSD energy: -197.3713057456
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 1.3220811 | 35.97566 | 290163.257 | 98.71 |
| ^1Ag | 2 | 1.4662001 | 39.89733 | 321793.724 | 97.64 |
| ^1Ag | 3 | 1.6283125 | 44.30864 | 357373.285 | 95.12 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 1.2052816 | 32.79738 | 264528.728 | 99.70 |
| ^3Ag | 2 | 1.2695154 | 34.54527 | 278626.413 | 99.60 |
| ^3Ag | 3 | 1.5107448 | 41.10946 | 331570.150 | 99.19 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.7504501 | 20.42079 | 164704.759 | 97.64 |
| ^1B3u | 2 | 1.6850909 | 45.85365 | 369834.693 | 97.80 |
| ^1B3u | 3 | 1.7737915 | 48.26732 | 389302.235 | 97.96 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.7146605 | 19.44690 | 156849.849 | 99.31 |
| ^3B3u | 2 | 1.6457714 | 44.78372 | 361205.068 | 99.41 |
| ^3B3u | 3 | 1.7094286 | 46.51592 | 375176.215 | 99.36 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.7504501 | 20.42079 | 164704.759 | 97.64 |
| ^1B2u | 2 | 1.6850909 | 45.85365 | 369834.693 | 97.80 |
| ^1B2u | 3 | 1.7737915 | 48.26732 | 389302.235 | 97.96 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.7146605 | 19.44690 | 156849.849 | 99.31 |
| ^3B2u | 2 | 1.6457714 | 44.78372 | 361205.068 | 99.41 |
| ^3B2u | 3 | 1.7094286 | 46.51592 | 375176.215 | 99.36 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 1.3095678 | 35.63515 | 287416.915 | 98.62 |
| ^1B1g | 2 | 1.3220807 | 35.97565 | 290163.170 | 98.50 |
| ^1B1g | 3 | 1.8214388 | 49.56387 | 399759.612 | 0.04 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 1.2695150 | 34.54526 | 278626.326 | 99.60 |
| ^3B1g | 2 | 1.3092912 | 35.62763 | 287356.196 | 99.53 |
| ^3B1g | 3 | 1.8389244 | 50.03968 | 403597.253 | 98.27 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.9631982 | 26.20996 | 211397.559 | 98.47 |
| ^1B1u | 2 | 1.0451874 | 28.44099 | 229392.107 | 98.35 |
| ^1B1u | 3 | 1.4548898 | 39.58956 | 319311.394 | 97.22 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.8840599 | 24.05649 | 194028.718 | 99.61 |
| ^3B1u | 2 | 0.9303077 | 25.31496 | 204178.948 | 99.56 |
| ^3B1u | 3 | 1.3948074 | 37.95464 | 306124.838 | 99.22 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.9440178 | 25.68803 | 207187.962 | 97.82 |
| ^1B2g | 2 | 1.2777625 | 34.76969 | 280436.444 | 98.05 |
| ^1B2g | 3 | 1.6620742 | 45.22734 | 364783.114 | 91.58 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.9352963 | 25.45071 | 205273.816 | 99.44 |
| ^3B2g | 2 | 1.2242411 | 33.31329 | 268689.859 | 99.41 |
| ^3B2g | 3 | 1.6442621 | 44.74265 | 360873.816 | 97.72 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.9440178 | 25.68803 | 207187.962 | 97.82 |
| ^1B3g | 2 | 1.2777625 | 34.76969 | 280436.444 | 98.05 |
| ^1B3g | 3 | 1.6620742 | 45.22734 | 364783.114 | 91.58 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.9352963 | 25.45071 | 205273.816 | 99.44 |
| ^3B3g | 2 | 1.2242411 | 33.31329 | 268689.859 | 99.41 |
| ^3B3g | 3 | 1.6442621 | 44.74265 | 360873.816 | 97.72 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.9631982 | 26.20996 | 211397.559 | 98.47 |
| ^1Au | 2 | 0.9636485 | 26.22221 | 211496.399 | 98.51 |
| ^1Au | 3 | 1.9084257 | 51.93091 | 418851.029 | 0.04 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.9303079 | 25.31497 | 204178.976 | 99.56 |
| ^3Au | 2 | 0.9654512 | 26.27126 | 211892.046 | 99.51 |
| ^3Au | 3 | 1.8921790 | 51.48881 | 415285.275 | 0.02 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -196.0492246581
2 ^1Ag -195.9051056432
3 ^1Ag -195.7429932352
1 ^3Ag -196.1660241656
2 ^3Ag -196.1017903857
3 ^3Ag -195.8605609693
1 ^1B3u -196.6208556371
2 ^1B3u -195.6862148797
3 ^1B3u -195.5975142308
1 ^3B3u -196.6566452443
2 ^3B3u -195.7255343441
3 ^3B3u -195.6618771156
1 ^1B2u -196.6208556371
2 ^1B2u -195.6862148797
3 ^1B2u -195.5975142308
1 ^3B2u -196.6566452443
2 ^3B2u -195.7255343441
3 ^3B2u -195.6618771156
1 ^1B1g -196.0617379100
2 ^1B1g -196.0492250541
3 ^1B1g -195.5498669165
1 ^3B1g -196.1017907845
2 ^3B1g -196.0620145690
3 ^3B1g -195.5323813346
1 ^1B1u -196.4081075880
2 ^1B1u -196.3261183901
3 ^1B1u -195.9164159697
1 ^3B1u -196.4872458517
2 ^3B1u -196.4409979974
3 ^3B1u -195.9764983427
1 ^1B2g -196.4272879199
2 ^1B2g -196.0935432796
3 ^1B2g -195.7092315681
1 ^3B2g -196.4360094125
2 ^3B2g -196.1470646590
3 ^3B2g -195.7270436412
1 ^1B3g -196.4272879199
2 ^1B3g -196.0935432796
3 ^1B3g -195.7092315681
1 ^3B3g -196.4360094125
2 ^3B3g -196.1470646590
3 ^3B3g -195.7270436412
1 ^1Au -196.4081075881
2 ^1Au -196.4076572387
3 ^1Au -195.4628800168
1 ^3Au -196.4409978713
2 ^3Au -196.4058545381
3 ^3Au -195.4791267901
Total SCF energy: -197.0242133406
Total RSTAR energy: -197.3713057456
Total CC3 energy: -197.3747118845
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 1.3225844 | 35.98935 | 290273.713 | 98.64 |
| ^1Ag | 2 | 1.4650750 | 39.86672 | 321546.800 | 96.89 |
| ^1Ag | 3 | 1.6117245 | 43.85726 | 353732.648 | 75.16 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 1.2064992 | 32.83051 | 264795.968 | 99.68 |
| ^3Ag | 2 | 1.2701161 | 34.56162 | 278758.266 | 99.58 |
| ^3Ag | 3 | 1.5155976 | 41.24151 | 332635.228 | 99.08 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.7558962 | 20.56898 | 165900.029 | 97.37 |
| ^1B3u | 2 | 1.6868139 | 45.90054 | 370212.864 | 97.58 |
| ^1B3u | 3 | 1.7723198 | 48.22728 | 388979.237 | 97.52 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.7203968 | 19.60299 | 158108.816 | 99.24 |
| ^3B3u | 2 | 1.6471385 | 44.82092 | 361505.118 | 99.34 |
| ^3B3u | 3 | 1.7077921 | 46.47139 | 374817.045 | 99.25 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.7558962 | 20.56898 | 165900.029 | 97.37 |
| ^1B2u | 2 | 1.6868139 | 45.90054 | 370212.864 | 97.58 |
| ^1B2u | 3 | 1.7723198 | 48.22728 | 388979.237 | 97.52 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.7203968 | 19.60299 | 158108.816 | 99.24 |
| ^3B2u | 2 | 1.6471385 | 44.82092 | 361505.118 | 99.34 |
| ^3B2u | 3 | 1.7077921 | 46.47139 | 374817.045 | 99.25 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 1.3101065 | 35.64981 | 287535.140 | 98.55 |
| ^1B1g | 2 | 1.3225845 | 35.98935 | 290273.741 | 98.42 |
| ^1B1g | 3 | 1.6210307 | 44.11049 | 355775.115 | 0.01 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 1.2701136 | 34.56155 | 278757.713 | 99.58 |
| ^3B1g | 2 | 1.3100411 | 35.64803 | 287520.785 | 99.50 |
| ^3B1g | 3 | 1.5702913 | 42.72980 | 344639.112 | 0.07 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.9642408 | 26.23833 | 211626.387 | 98.39 |
| ^1B1u | 2 | 1.0453028 | 28.44414 | 229417.441 | 98.26 |
| ^1B1u | 3 | 1.4617964 | 39.77750 | 320827.218 | 96.83 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.8855586 | 24.09728 | 194357.644 | 99.59 |
| ^3B1u | 2 | 0.9314743 | 25.34670 | 204434.972 | 99.53 |
| ^3B1u | 3 | 1.4011943 | 38.12844 | 307526.600 | 99.12 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.9469334 | 25.76737 | 207827.857 | 97.62 |
| ^1B2g | 2 | 1.2793899 | 34.81397 | 280793.629 | 97.89 |
| ^1B2g | 3 | 1.6554413 | 45.04685 | 363327.370 | 71.96 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.9385486 | 25.53921 | 205987.610 | 99.39 |
| ^3B2g | 2 | 1.2259389 | 33.35950 | 269062.491 | 99.36 |
| ^3B2g | 3 | 1.6403519 | 44.63625 | 360015.629 | 92.10 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.9469334 | 25.76737 | 207827.857 | 97.62 |
| ^1B3g | 2 | 1.2793899 | 34.81397 | 280793.629 | 97.89 |
| ^1B3g | 3 | 1.6554413 | 45.04685 | 363327.370 | 71.96 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.9385486 | 25.53921 | 205987.610 | 99.39 |
| ^3B3g | 2 | 1.2259389 | 33.35950 | 269062.491 | 99.36 |
| ^3B3g | 3 | 1.6403519 | 44.63625 | 360015.629 | 92.10 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.9642392 | 26.23828 | 211626.045 | 98.39 |
| ^1Au | 2 | 0.9647231 | 26.25145 | 211732.252 | 98.43 |
| ^1Au | 3 | 1.7136400 | 46.63052 | 376100.505 | 0.04 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.9314668 | 25.34650 | 204433.330 | 99.53 |
| ^3Au | 2 | 0.9666455 | 26.30376 | 212154.159 | 99.48 |
| ^3Au | 3 | 1.7178930 | 46.74625 | 377033.937 | 0.02 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -196.0521275223
2 ^1Ag -195.9096368523
3 ^1Ag -195.7629873363
1 ^3Ag -196.1682126714
2 ^3Ag -196.1045957570
3 ^3Ag -195.8591142554
1 ^1B3u -196.6188157248
2 ^1B3u -195.6878979437
3 ^1B3u -195.6023920597
1 ^3B3u -196.6543151046
2 ^3B3u -195.7275733562
3 ^3B3u -195.6669197543
1 ^1B2u -196.6188157248
2 ^1B2u -195.6878979437
3 ^1B2u -195.6023920597
1 ^3B2u -196.6543151046
2 ^3B2u -195.7275733562
3 ^3B2u -195.6669197543
1 ^1B1g -196.0646053767
2 ^1B1g -196.0521273914
3 ^1B1g -195.7536811721
1 ^3B1g -196.1045982790
2 ^3B1g -196.0646707823
3 ^3B1g -195.8044205367
1 ^1B1u -196.4104711080
2 ^1B1u -196.3294091023
3 ^1B1u -195.9129155094
1 ^3B1u -196.4891532936
2 ^3B1u -196.4432376073
3 ^3B1u -195.9735175814
1 ^1B2g -196.4277784848
2 ^1B2g -196.0953219625
3 ^1B2g -195.7192705630
1 ^3B2g -196.4361632665
2 ^3B2g -196.1487729613
3 ^3B2g -195.7343599662
1 ^1B3g -196.4277784848
2 ^1B3g -196.0953219625
3 ^1B3g -195.7192705630
1 ^3B3g -196.4361632665
2 ^3B3g -196.1487729613
3 ^3B3g -195.7343599662
1 ^1Au -196.4104726663
2 ^1Au -196.4099887516
3 ^1Au -195.6610718785
1 ^3Au -196.4432450892
2 ^3Au -196.4080664023
3 ^3Au -195.6568188486
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 1678.060 299.254
Date and time (Linux) : Wed Oct 9 09:44:53 2019
Host name : nazare014.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 27 minutes 58 seconds
Total wall time used in DALTON: 4 minutes 59 seconds
Date and time (Linux) : Wed Oct 9 09:44:53 2019
Host name : nazare014.cluster
Reference in New Issue Copy Permalink