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BSE-PES/Data/diatomics/F2/DZ/f2_f2-16.out
Pierre-Francois Loos 1f055f22a6 data
2020-01-30 22:41:00 +01:00

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************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Wed Oct 9 09:42:53 2019
Host name : nazare077.cluster
* Work memory size : 6400000000 = 47.684 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/F2/DZ
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
*CCEXCI
.NCCEXCI
3 3 3 3 3 3 3 3
3 3 3 3 3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVDZ
N2/Scan
Dalton Run w/o symmetry
AtomTypes=1 Charge=0 Cartesian
Charge=9.0 Atoms=2
F 0.0000000 0.0000000000 0.000
F 0.00000000 0.0000000000 1.600
*******************************************************************
*********** Output from DALTON general input processing ***********
*******************************************************************
--------------------------------------------------------------------------------
Overall default print level: 0
Print level for DALTON.STAT: 1
HERMIT 1- and 2-electron integral sections will be executed
"Old" integral transformation used (limited to max 255 basis functions)
Wave function sections will be executed (SIRIUS module)
--------------------------------------------------------------------------------
****************************************************************************
*************** 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 0.80000000 Isotope 1
The following elements were found: X Y Z
SYMGRP: Point group information
-------------------------------
@ Full point group is: D(oo,h)
@ Represented as: D2h
@ * The irrep name for each symmetry: 1: Ag 2: B3u 3: B2u 4: B1g 5: B1u 6: B2g 7: B3g 8: Au
* The point group was generated by:
Reflection in the yz-plane
Reflection in the xz-plane
Reflection in the xy-plane
* Group multiplication table
| E C2z C2y C2x i Oxy Oxz Oyz
-----+----------------------------------------
E | E C2z C2y C2x i Oxy Oxz Oyz
C2z | C2z E C2x C2y Oxy i Oyz Oxz
C2y | C2y C2x E C2z Oxz Oyz i Oxy
C2x | C2x C2y C2z E Oyz Oxz Oxy i
i | i Oxy Oxz Oyz E C2z C2y C2x
Oxy | Oxy i Oyz Oxz C2z E C2x C2y
Oxz | Oxz Oyz i Oxy C2y C2x E C2z
Oyz | Oyz Oxz Oxy i C2x C2y C2z E
* Character table
| E C2z C2y C2x i Oxy Oxz Oyz
-----+----------------------------------------
Ag | 1 1 1 1 1 1 1 1
B3u | 1 -1 -1 1 -1 1 1 -1
B2u | 1 -1 1 -1 -1 1 -1 1
B1g | 1 1 -1 -1 1 1 -1 -1
B1u | 1 1 -1 -1 -1 -1 1 1
B2g | 1 -1 1 -1 1 -1 1 -1
B3g | 1 -1 -1 1 1 -1 -1 1
Au | 1 1 1 1 -1 -1 -1 -1
* Direct product table
| Ag B3u B2u B1g B1u B2g B3g Au
-----+----------------------------------------
Ag | Ag B3u B2u B1g B1u B2g B3g Au
B3u | B3u Ag B1g B2u B2g B1u Au B3g
B2u | B2u B1g Ag B3u B3g Au B1u B2g
B1g | B1g B2u B3u Ag Au B3g B2g B1u
B1u | B1u B2g B3g Au Ag B3u B2u B1g
B2g | B2g B1u Au B3g B3u Ag B1g B2u
B3g | B3g Au B1u B2g B2u B1g Ag B3u
Au | Au B3g B2g B1u B1g B2u B3u Ag
Isotopic Masses
---------------
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 0.8000000000
F / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -0.8000000000
Symmetry Coordinates
--------------------
Number of coordinates in each symmetry: 1 1 1 0 1 1 1 0
Symmetry Ag ( 1)
1 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: 0.846684 0.000000
Max interatomic separation is 0.8467 Angstrom ( 1.6000 Bohr)
between atoms 2 and 1, "F _2" and "F _1".
Min YX interatomic separation is 0.8467 Angstrom ( 1.6000 Bohr)
@ WARNING: Number of short HX and YX bond lengths: 0 1
@ WARNING: If not intentional, maybe your coordinates were in Angstrom,
@ WARNING: but "Angstrom" was not specified in .mol file
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: F _2 F _1 0.846684
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 6.809721 0.000000 1.000000 0.000000
IC 6.809721 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 74214.35 MHz ( 2.475524 cm-1)
@ Nuclear repulsion energy : 50.625000000000 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: 0.06 seconds
Total wall time used in HERMIT: 0.05 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
-26.441656 -2.189683 -0.683623
Huckel EHT eigenvalues for symmetry : 2
-0.925118
Huckel EHT eigenvalues for symmetry : 3
-0.925118
Huckel EHT eigenvalues for symmetry : 5
-26.426873 -1.293692 -0.334873
Huckel EHT eigenvalues for symmetry : 6
-0.534882
Huckel EHT eigenvalues for symmetry : 7
-0.534882
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 09:42:53 2019
Host name : nazare077.cluster
Title lines from ".mol" input file:
N2/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EHT " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 18
@ Number of electrons in active shells 0
@ Total charge of the molecule 0
@ Spin multiplicity and 2 M_S 1 0
@ Total number of symmetries 8 (point group: D2h)
@ Reference state symmetry 1 (irrep name : Ag )
Orbital specifications
======================
@ Abelian symmetry species All | 1 2 3 4 5 6 7 8
@ | Ag B3u B2u B1g B1u B2g B3g Au
--- | --- --- --- --- --- --- --- ---
@ Total number of orbitals 30 | 8 3 3 1 8 3 3 1
@ Number of basis functions 30 | 8 3 3 1 8 3 3 1
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 9 | 3 1 1 0 2 1 1 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 18 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
@ 1 -197.191089411 4.85D+00 -1.97D+02 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.977133
@ MULPOP F _1 -0.00; F _2 -0.00;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -197.850000119 1.04D+00 -6.59D-01 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.967631
@ MULPOP F _1 0.00; F _2 0.00;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -197.892944626 3.26D-01 -4.29D-02 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.978616
@ MULPOP F _1 0.00; F _2 0.00;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -197.896778690 4.55D-02 -3.83D-03 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.975393
@ MULPOP F _1 0.00; F _2 0.00;
-----------------------------------------------------------------------------
@ 5 -197.896894929 4.09D-03 -1.16D-04 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.975745
@ MULPOP F _1 0.00; F _2 0.00;
-----------------------------------------------------------------------------
@ 6 -197.896895782 5.03D-04 -8.53D-07 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.975713
@ MULPOP F _1 0.00; F _2 0.00;
-----------------------------------------------------------------------------
@ 7 -197.896895798 5.31D-05 -1.62D-08 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.975715
@ MULPOP F _1 0.00; F _2 0.00;
-----------------------------------------------------------------------------
@ 8 -197.896895799 2.41D-06 -1.12D-10 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.975714
@ MULPOP F _1 -0.00; F _2 -0.00;
-----------------------------------------------------------------------------
@ 9 -197.896895799 3.03D-07 -2.27D-13 3 1 1 0 2 1 1 0
@ *** DIIS converged in 9 iterations !
@ Converged SCF energy, gradient: -197.896895798610 3.03D-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 -26.36788500 -2.48067942 -0.99569719 1.23084073 1.52330385
3.43433839 4.92076202 7.76538335
2 B3u -1.12739598 1.27039464 3.36653254
3 B2u -1.12739598 1.27039464 3.36653254
4 B1g 3.43433839
5 B1u -26.36417055 -1.26751551 0.85147340 1.70740216 2.71034350
4.28540520 5.84235335 8.49814219
6 B2g -0.40857098 1.50691930 5.52314585
7 B3g -0.40857098 1.50691930 5.52314585
8 Au 4.28540520
E(LUMO) : 0.85147340 au (symmetry 5)
- E(HOMO) : -0.40857098 au (symmetry 7)
------------------------------------------
gap : 1.26004438 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.026 0.007
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep Ag in D2h )
@ Total charge of molecule: 0
@ Final HF energy: -197.896895798610
@ Nuclear repulsion: 50.625000000000
@ Electronic energy: -248.521895798610
@ Final gradient norm: 0.000000303436
Date and time (Linux) : Wed Oct 9 09:42:53 2019
Host name : nazare077.cluster
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 9Oct19 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (Ag )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :s 0.7077 -0.0057 -0.0182 0.1536 -0.3732 0.0000 0.2074
2 F :s 0.0058 0.6525 0.2104 0.5291 -1.5978 0.0000 0.5617
3 F :s -0.0021 -0.1978 0.2321 -0.3434 1.9671 -0.0000 -0.6654
4 F :pz -0.0029 -0.3544 0.6679 -0.5813 -0.3962 0.0000 -0.4433
5 F :pz 0.0022 0.1335 -0.1185 1.2217 0.3752 0.0000 0.6469
6 F :dxx -0.0008 -0.0067 0.0051 0.0065 -0.0816 -0.3337 0.3124
7 F :dyy -0.0008 -0.0067 0.0051 0.0065 -0.0816 0.3337 0.3124
8 F :dzz -0.0007 0.0216 -0.0225 0.0600 -0.1028 0.0000 -0.3391
Orbital 8
1 F :s 0.4407
2 F :s 3.0466
3 F :s -1.0777
4 F :pz -0.1408
5 F :pz 0.0564
6 F :dxx -0.5449
7 F :dyy -0.5449
8 F :dzz -0.5984
Molecular orbitals for symmetry species 2 (B3u)
------------------------------------------------
Orbital 1 2 3
1 F :px 0.6937 -0.8695 0.3291
2 F :px -0.1023 1.0150 -0.1983
3 F :dxz -0.0429 0.0721 0.6044
Molecular orbitals for symmetry species 3 (B2u)
------------------------------------------------
Orbital 1 2 3
1 F :py 0.6937 -0.8695 0.3291
2 F :py -0.1023 1.0150 -0.1983
3 F :dyz -0.0429 0.0721 0.6044
Molecular orbitals for symmetry species 4 (B1g)
------------------------------------------------
Orbital 1
1 F :dxy 0.6674
Molecular orbitals for symmetry species 5 (B1u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :s 0.7083 0.0001 0.0482 -0.0434 0.6732 -0.0000 0.1015
2 F :s 0.0061 0.6601 -0.2679 0.0645 2.6476 -0.0000 0.5590
3 F :s -0.0039 0.1485 -3.1777 0.2969 -7.4493 -0.0000 1.7961
4 F :pz -0.0049 0.2829 0.1394 -1.1601 -0.1493 -0.0000 -1.3760
5 F :pz 0.0030 -0.0789 2.1744 0.8322 2.5005 0.0000 -0.4054
6 F :dxx -0.0006 0.0043 0.0086 0.0180 0.1166 -0.3774 -0.2858
7 F :dyy -0.0006 0.0043 0.0086 0.0180 0.1166 0.3774 -0.2858
8 F :dzz 0.0004 -0.0137 0.0015 -0.1435 0.0769 0.0000 0.6958
Orbital 8
1 F :s 0.1158
2 F :s 1.9946
3 F :s 2.1196
4 F :pz 0.5877
5 F :pz -1.3000
6 F :dxx -0.6397
7 F :dyy -0.6397
8 F :dzz -0.7963
Molecular orbitals for symmetry species 6 (B2g)
------------------------------------------------
Orbital 1 2 3
1 F :px 0.7867 0.9207 -0.2528
2 F :px 0.1528 -1.6446 -0.2297
3 F :dxz 0.0066 0.0205 0.9929
Molecular orbitals for symmetry species 7 (B3g)
------------------------------------------------
Orbital 1 2 3
1 F :py 0.7867 0.9207 -0.2528
2 F :py 0.1528 -1.6446 -0.2297
3 F :dyz 0.0066 0.0205 0.9929
Molecular orbitals for symmetry species 8 (Au )
------------------------------------------------
Orbital 1
1 F :dxy 0.7549
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 09:42:53 2019
Host name : nazare077.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 : -198.2446505016943661
Iter. 1: Coupled cluster CC2 energy : -198.2445649869999613
Iter. 2: Coupled cluster CC2 energy : -198.2455048905465560
Iter. 3: Coupled cluster CC2 energy : -198.2455650232917037
Iter. 4: Coupled cluster CC2 energy : -198.2455630378881892
Iter. 5: Coupled cluster CC2 energy : -198.2455631124747129
Iter. 6: Coupled cluster CC2 energy : -198.2455631057561902
CC2 energy converged to within 0.10D-07 is -198.245563105756
Final 2-norm of the CC vector function: 4.89542554D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -197.8968957986
Total MP2 energy: -198.2446505017
Total CC2 energy: -198.2455631058
+--------------------------------------------+
! 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. 32
Start vector guessed from diagonal
... selected element no. 34
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 1.3964744983 38.0000041127
2 1.5151513646 41.2293659179
3 1.6280549172 44.3016278666
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -196.849088607454604
@@ 1 2 -196.730411741172560
@@ 1 3 -196.617508188565921
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 38.0000 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7418 %
Double Excitation Contribution : 1.2582 %
||T1||/||T2|| : 8.8588
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 | | 0.698190 |
| 7 7 | 1 1 | 34 | | -0.698190 |
+-----------------------------------------------------------------------------+
| 3 6 7 2 | 1 1 1 1 | 35 19 | 1887 | -0.024494 |
| 2 7 6 3 | 1 1 1 1 | 33 21 | 1822 | 0.024494 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9880
Printed all single excitations greater than 0.198738
Printed all double excitations greater than 0.022434
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 41.2294 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8310 %
Double Excitation Contribution : 2.1690 %
||T1||/||T2|| : 6.7160
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 | | 0.275062 |
| 5 5 | 1 2 | 26 | | 0.501743 |
| 6 6 | 1 1 | 32 | | 0.555304 |
| 7 7 | 1 1 | 34 | | 0.555304 |
+-----------------------------------------------------------------------------+
| 3 2 7 6 | 1 1 1 1 | 35 33 | 1901 | -0.030868 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9722
Printed all single excitations greater than 0.197819
Printed all double excitations greater than 0.029455
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 44.3016 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0467 %
Double Excitation Contribution : 2.9533 %
||T1||/||T2|| : 5.7324
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 | | -0.244492 |
| 3 3 | 1 1 | 18 | | -0.244492 |
| 5 5 | 1 2 | 26 | | 0.803364 |
| 6 6 | 1 1 | 32 | | -0.312789 |
| 7 7 | 1 1 | 34 | | -0.312789 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 2 1 3 3 | 14 13 | 1377 | -0.047914 |
| 1 5 5 1 | 2 1 2 3 | 29 13 | 1692 | -0.035903 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9819
Printed all single excitations greater than 0.197025
Printed all double excitations greater than 0.034370
--------------------------
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. 32
Start vector guessed from diagonal
... selected element no. 34
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 1.2732669573 34.6473563781
2 1.3432411845 36.5514519575
3 1.5256794860 41.5158506759
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -196.972296148414614
@@ 1 2 -196.902321921278372
@@ 1 3 -196.719883619716882
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 34.6474 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6939 %
Double Excitation Contribution (+/-): 0.1280 % / 0.1781 %
||T1||/||T2|| : 18.0471
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 2 | 26 | | -0.218584 |
| 6 6 | 1 1 | 32 | | 0.656897 |
| 7 7 | 1 1 | 34 | | 0.656897 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 34 32 | (+) 593 | 0.012845 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9544
Printed all single excitations greater than 0.199694
Printed all double excitations greater than 0.011065
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 36.5515 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5836 %
Double Excitation Contribution (+/-): 0.1280 % / 0.2884 %
||T1||/||T2|| : 15.4647
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 | | -0.692385 |
| 7 7 | 1 1 | 34 | | 0.692385 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 34 32 | (-) 593 | -0.015898 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9793
Printed all single excitations greater than 0.199583
Printed all double excitations greater than 0.012906
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 41.5159 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2738 %
Double Excitation Contribution (+/-): 0.2041 % / 0.5221 %
||T1||/||T2|| : 11.6917
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 | | 0.422926 |
| 5 5 | 1 2 | 26 | | 0.857167 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 2 1 3 3 | 14 13 | (-) 1377 | -0.019624 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9560
Printed all single excitations greater than 0.199272
Printed all double excitations greater than 0.017044
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2254
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 17
Start vector guessed from diagonal
... selected element no. 18
Start vector guessed from diagonal
... selected element no. 5
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7949202550 21.6308804749
2 1.4209161163 38.6650943703
3 1.7249848960 46.9392267612
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -197.450642850764524
@@ 2 2 -196.824646989474672
@@ 2 3 -196.520578209765802
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.6309 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9626 %
Double Excitation Contribution : 2.0374 %
||T1||/||T2|| : 6.9342
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 | | 0.984271 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 1 1 1 2 | 1 26 | 576 | -0.029979 |
| 1 5 2 5 | 5 1 1 2 | 11 26 | 586 | -0.044544 |
| 5 5 6 5 | 1 1 1 2 | 17 26 | 592 | 0.042360 |
| 5 5 6 5 | 3 1 1 2 | 19 26 | 594 | 0.039520 |
| 4 5 7 1 | 1 4 1 2 | 23 10 | 1334 | -0.031538 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9879
Printed all single excitations greater than 0.197952
Printed all double excitations greater than 0.028547
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 38.6651 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0867 %
Double Excitation Contribution : 1.9133 %
||T1||/||T2|| : 7.1600
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 2 1 | 18 | | 0.977393 |
+-----------------------------------------------------------------------------+
| 5 5 6 5 | 1 1 1 2 | 17 26 | 592 | 0.039896 |
| 5 5 6 5 | 3 1 1 2 | 19 26 | 594 | 0.033795 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.198077
Printed all double excitations greater than 0.027664
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 46.9392 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3622 %
Double Excitation Contribution : 1.6378 %
||T1||/||T2|| : 7.7497
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 | | 0.979417 |
+-----------------------------------------------------------------------------+
| 6 1 5 1 | 2 2 1 2 | 14 7 | 152 | -0.030130 |
| 6 1 1 5 | 2 3 1 1 | 2 25 | 1658 | -0.046434 |
| 6 1 1 5 | 1 4 1 1 | 1 26 | 1680 | 0.029105 |
| 2 1 5 5 | 2 3 2 1 | 17 25 | 1673 | -0.026989 |
| 1 1 6 5 | 5 3 1 1 | 22 25 | 1678 | 0.028761 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9822
Printed all single excitations greater than 0.198355
Printed all double excitations greater than 0.025595
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 4485
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 17
Start vector guessed from diagonal
... selected element no. 18
Start vector guessed from diagonal
... selected element no. 5
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7450793189 20.2746396128
2 1.3660315027 37.1716080615
3 1.6907004184 46.0062986684
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -197.500483786881460
@@ 2 2 -196.879531603105278
@@ 2 3 -196.554862687377891
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.2746 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3429 %
Double Excitation Contribution (+/-): 0.2079 % / 0.4492 %
||T1||/||T2|| : 12.2961
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 | | 0.984598 |
+-----------------------------------------------------------------------------+
| 5 5 6 5 | 1 1 1 2 | 17 26 | (-) 592 | -0.023418 |
| 5 5 6 5 | 3 1 1 2 | 19 26 | (+) 594 | 0.018997 |
| 5 5 6 5 | 3 1 1 2 | 19 26 | (-) 594 | -0.018689 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9852
Printed all single excitations greater than 0.199342
Printed all double excitations greater than 0.016212
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 37.1716 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3582 %
Double Excitation Contribution (+/-): 0.2008 % / 0.4410 %
||T1||/||T2|| : 12.4419
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 2 1 | 18 | | 0.980351 |
+-----------------------------------------------------------------------------+
| 5 5 6 5 | 3 1 1 2 | 19 26 | (-) 594 | -0.017542 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9805
Printed all single excitations greater than 0.199357
Printed all double excitations greater than 0.016023
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 46.0063 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5080 %
Double Excitation Contribution (+/-): 0.1438 % / 0.3482 %
||T1||/||T2|| : 14.2216
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 | | 0.969818 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 5 3 1 2 | 11 8 | (+) 172 | 0.014452 |
| 6 1 1 5 | 2 3 1 1 | 2 25 | (-) 1658 | 0.020348 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9701
Printed all single excitations greater than 0.199507
Printed all double excitations greater than 0.014029
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2254
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 18
Start vector guessed from diagonal
... selected element no. 19
Start vector guessed from diagonal
... selected element no. 5
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7949202550 21.6308804749
2 1.4209161163 38.6650943703
3 1.7249848960 46.9392267612
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -197.450642850764524
@@ 3 2 -196.824646989474672
@@ 3 3 -196.520578209765802
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.6309 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9626 %
Double Excitation Contribution : 2.0374 %
||T1||/||T2|| : 6.9342
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 | | 0.984271 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 3 3 2 | 6 28 | 627 | 0.039520 |
| 1 5 3 5 | 1 3 1 2 | 8 28 | 629 | 0.042360 |
| 7 5 5 5 | 1 2 2 2 | 15 27 | 613 | -0.029979 |
| 5 5 7 5 | 6 2 1 2 | 23 27 | 621 | -0.044544 |
| 5 5 3 1 | 6 6 1 2 | 13 12 | 1370 | -0.031538 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9879
Printed all single excitations greater than 0.197952
Printed all double excitations greater than 0.028547
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 38.6651 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0867 %
Double Excitation Contribution : 1.9133 %
||T1||/||T2|| : 7.1600
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 2 1 | 19 | | 0.977393 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 3 3 2 | 6 28 | 627 | 0.033795 |
| 1 5 3 5 | 1 3 1 2 | 8 28 | 629 | 0.039896 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.198077
Printed all double excitations greater than 0.027664
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 46.9392 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3622 %
Double Excitation Contribution : 1.6378 %
||T1||/||T2|| : 7.7497
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 | | 0.979417 |
+-----------------------------------------------------------------------------+
| 7 1 5 1 | 2 2 1 2 | 14 7 | 152 | -0.030130 |
| 7 1 1 5 | 2 3 1 1 | 2 25 | 1658 | -0.046434 |
| 7 1 1 5 | 1 4 1 1 | 1 26 | 1680 | 0.028761 |
| 3 1 5 5 | 2 3 2 1 | 17 25 | 1673 | -0.026989 |
| 1 1 7 5 | 4 3 1 1 | 22 25 | 1678 | 0.029105 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9822
Printed all single excitations greater than 0.198355
Printed all double excitations greater than 0.025595
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 4485
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 18
Start vector guessed from diagonal
... selected element no. 19
Start vector guessed from diagonal
... selected element no. 5
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7450793189 20.2746396128
2 1.3660315027 37.1716080615
3 1.6907004184 46.0062986684
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -197.500483786881489
@@ 3 2 -196.879531603105278
@@ 3 3 -196.554862687377891
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.2746 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3429 %
Double Excitation Contribution (+/-): 0.2079 % / 0.4492 %
||T1||/||T2|| : 12.2961
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 | | 0.984598 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 3 3 2 | 6 28 | (-) 627 | -0.018689 |
| 1 5 3 5 | 1 3 1 2 | 8 28 | (-) 629 | -0.023418 |
| 7 5 6 6 | 1 5 1 1 | 10 21 | (+) 1075 | -0.018997 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9852
Printed all single excitations greater than 0.199342
Printed all double excitations greater than 0.016212
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 37.1716 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3582 %
Double Excitation Contribution (+/-): 0.2008 % / 0.4410 %
||T1||/||T2|| : 12.4419
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 2 1 | 19 | | 0.980351 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 3 3 2 | 6 28 | (-) 627 | -0.017542 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9805
Printed all single excitations greater than 0.199357
Printed all double excitations greater than 0.016023
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 46.0063 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5080 %
Double Excitation Contribution (+/-): 0.1438 % / 0.3482 %
||T1||/||T2|| : 14.2216
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 | | 0.969818 |
+-----------------------------------------------------------------------------+
| 7 1 5 1 | 1 3 1 2 | 13 8 | (+) 174 | 0.014452 |
| 7 1 1 5 | 2 3 1 1 | 2 25 | (-) 1658 | 0.020348 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9701
Printed all single excitations greater than 0.199507
Printed all double excitations greater than 0.014029
*******************************************************************************
--------------------------
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. 12
Start vector guessed from diagonal
... selected element no. 10
Start vector guessed from diagonal
... selected element no. 6
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.3844867688 37.6738014003
2 1.3964743546 38.0000002029
3 1.8179674321 49.4694102768
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -196.861076336924299
@@ 4 2 -196.849088751137714
@@ 4 3 -196.427595673630776
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 37.6738 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6659 %
Double Excitation Contribution : 1.3341 %
||T1||/||T2|| : 8.5999
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 | | -0.695649 |
| 7 6 | 1 1 | 10 | | 0.695659 |
+-----------------------------------------------------------------------------+
| 7 2 5 1 | 1 2 2 3 | 15 6 | 130 | -0.009809 |
| 8 2 6 1 | 1 2 1 3 | 17 6 | 132 | 0.004795 |
| 5 2 7 1 | 2 2 1 3 | 19 6 | 134 | -0.005228 |
| 7 1 5 2 | 1 1 2 1 | 15 7 | 153 | -0.009011 |
| 7 1 5 2 | 1 2 2 1 | 15 8 | 176 | 0.004684 |
| 7 1 5 2 | 1 4 2 1 | 15 10 | 222 | -0.009011 |
| 5 1 7 2 | 2 1 1 1 | 19 7 | 157 | -0.005990 |
| 5 1 7 2 | 2 4 1 1 | 19 10 | 226 | -0.005989 |
| 3 6 1 5 | 2 1 3 2 | 6 15 | 328 | 0.009809 |
| 4 6 2 5 | 1 1 1 2 | 7 15 | 329 | -0.004684 |
| 1 6 3 5 | 2 1 1 2 | 9 15 | 331 | -0.009011 |
| 1 6 3 5 | 5 1 1 2 | 12 15 | 334 | 0.009011 |
| 8 6 6 5 | 1 1 1 2 | 17 15 | 339 | -0.008514 |
| 5 6 7 5 | 3 1 1 2 | 20 15 | 342 | -0.010266 |
| 5 6 7 5 | 6 1 1 2 | 23 15 | 345 | 0.010266 |
| 3 5 1 6 | 2 2 3 1 | 6 18 | 397 | -0.004795 |
| 3 5 1 6 | 2 4 3 1 | 6 20 | 443 | 0.005228 |
| 1 5 3 6 | 2 4 1 1 | 9 20 | 446 | -0.005989 |
| 1 5 3 6 | 5 4 1 1 | 12 20 | 449 | 0.005989 |
| 7 5 5 6 | 1 1 2 1 | 15 17 | 383 | -0.010266 |
| 7 5 5 6 | 1 2 2 1 | 15 18 | 406 | 0.008514 |
| 7 5 5 6 | 1 5 2 1 | 15 21 | 475 | -0.010266 |
| 8 5 6 6 | 1 1 1 1 | 17 17 | 385 | 0.006171 |
| 8 5 6 6 | 1 5 1 1 | 17 21 | 477 | 0.006171 |
| 5 5 7 6 | 2 1 1 1 | 19 17 | 387 | -0.006916 |
| 5 5 7 6 | 3 2 1 1 | 20 18 | 411 | 0.006171 |
| 5 5 7 6 | 6 2 1 1 | 23 18 | 414 | -0.006171 |
| 5 5 7 6 | 3 4 1 1 | 20 20 | 457 | -0.006916 |
| 5 5 7 6 | 6 4 1 1 | 23 20 | 460 | 0.006916 |
| 5 5 7 6 | 2 5 1 1 | 19 21 | 479 | -0.006916 |
| 4 1 1 1 | 1 1 2 2 | 2 6 | 596 | -0.004825 |
| 3 1 2 1 | 1 1 1 2 | 4 6 | 598 | 0.004826 |
| 4 5 1 5 | 1 6 2 1 | 2 25 | 843 | 0.005879 |
| 4 5 1 5 | 1 1 1 2 | 1 26 | 855 | -0.008241 |
| 4 5 1 5 | 1 1 2 2 | 2 26 | 856 | -0.010260 |
| 4 5 1 5 | 1 2 3 2 | 3 27 | 870 | -0.010585 |
| 4 5 1 5 | 1 6 3 2 | 3 31 | 922 | -0.004825 |
| 3 5 2 5 | 2 2 1 2 | 5 27 | 872 | 0.005253 |
| 2 5 3 5 | 1 1 1 2 | 6 26 | 860 | -0.013934 |
| 2 5 3 5 | 1 2 1 2 | 6 27 | 873 | -0.005879 |
| 2 5 3 5 | 1 6 1 2 | 6 31 | 925 | 0.008241 |
| 2 5 3 5 | 2 6 1 2 | 7 31 | 926 | 0.010260 |
| 8 5 5 5 | 1 1 1 2 | 8 26 | 862 | -0.011566 |
| 8 5 5 5 | 1 2 2 2 | 9 27 | 876 | 0.018266 |
| 7 5 6 5 | 2 6 1 1 | 11 25 | 852 | -0.004826 |
| 7 5 6 5 | 2 2 1 2 | 11 27 | 878 | 0.018266 |
| 7 5 6 5 | 2 6 1 2 | 11 31 | 930 | 0.011566 |
| 6 5 7 5 | 2 5 1 1 | 13 24 | 841 | -0.005879 |
| 6 5 7 5 | 2 6 1 2 | 13 31 | 932 | 0.013934 |
| 4 6 1 6 | 1 2 1 1 | 1 33 | 946 | -0.018267 |
| 4 6 1 6 | 1 2 3 1 | 3 33 | 948 | -0.018267 |
| 8 6 5 6 | 1 1 1 1 | 8 32 | 940 | 0.010585 |
| 7 6 6 6 | 1 1 1 1 | 10 32 | 942 | -0.005253 |
| 7 6 6 6 | 2 1 1 1 | 11 32 | 943 | -0.005878 |
| 3 6 5 1 | 2 1 2 3 | 17 5 | 1093 | 0.006310 |
| 1 6 7 1 | 2 1 1 2 | 20 3 | 1050 | -0.005590 |
| 1 6 7 1 | 5 1 1 2 | 23 3 | 1053 | 0.005590 |
| 1 6 7 1 | 2 1 1 3 | 20 5 | 1096 | -0.005834 |
| 1 6 7 1 | 5 1 1 3 | 23 5 | 1099 | 0.005834 |
| 7 2 1 5 | 1 2 3 2 | 5 17 | 1357 | -0.006310 |
| 7 1 1 6 | 1 1 2 1 | 3 18 | 1378 | -0.005590 |
| 7 1 1 6 | 1 1 3 1 | 5 18 | 1380 | -0.005834 |
| 7 1 1 6 | 1 4 2 1 | 3 21 | 1447 | -0.005590 |
| 7 1 1 6 | 1 4 3 1 | 5 21 | 1449 | -0.005834 |
| 1 1 7 6 | 1 1 1 1 | 19 18 | 1394 | 0.005993 |
| 1 1 7 6 | 2 3 1 1 | 20 20 | 1441 | 0.005993 |
| 1 1 7 6 | 5 3 1 1 | 23 20 | 1444 | -0.005993 |
| 1 1 7 6 | 1 4 1 1 | 19 21 | 1463 | 0.005993 |
| 8 5 1 1 | 1 6 1 2 | 1 12 | 1657 | 0.011889 |
| 8 5 1 1 | 1 5 1 3 | 1 17 | 1722 | 0.013188 |
| 7 5 2 1 | 2 4 1 2 | 5 10 | 1635 | -0.020340 |
| 7 5 2 1 | 2 3 1 3 | 5 15 | 1700 | 0.010330 |
| 7 5 2 1 | 1 4 1 3 | 4 16 | 1712 | -0.014359 |
| 7 5 2 1 | 2 5 1 3 | 5 17 | 1726 | 0.015623 |
| 6 5 3 1 | 2 5 1 2 | 7 11 | 1650 | -0.013189 |
| 6 5 3 1 | 1 3 1 3 | 6 15 | 1701 | -0.011577 |
| 6 5 3 1 | 2 3 1 3 | 7 15 | 1702 | -0.007369 |
| 6 5 3 1 | 1 4 1 3 | 6 16 | 1714 | -0.014359 |
| 6 5 3 1 | 1 5 1 3 | 6 17 | 1727 | -0.011890 |
| 6 5 3 1 | 2 5 1 3 | 7 17 | 1728 | 0.017020 |
| 4 5 5 1 | 1 5 1 3 | 8 17 | 1729 | -0.013746 |
| 3 5 6 1 | 2 3 1 2 | 11 9 | 1628 | -0.010330 |
| 3 5 6 1 | 1 4 1 2 | 10 10 | 1640 | 0.014359 |
| 3 5 6 1 | 2 5 1 2 | 11 11 | 1654 | -0.017020 |
| 2 5 7 1 | 1 3 1 2 | 12 9 | 1629 | 0.011577 |
| 2 5 7 1 | 2 3 1 2 | 13 9 | 1630 | 0.007369 |
| 2 5 7 1 | 1 4 1 2 | 12 10 | 1642 | 0.014359 |
| 2 5 7 1 | 1 5 1 2 | 12 11 | 1655 | 0.013746 |
| 2 5 7 1 | 2 5 1 2 | 13 11 | 1656 | -0.015623 |
| 2 5 7 1 | 1 3 1 3 | 12 15 | 1707 | 0.020340 |
| 8 1 1 5 | 1 1 2 2 | 2 28 | 1866 | -0.007881 |
| 8 1 1 5 | 1 5 1 2 | 1 32 | 1917 | -0.008500 |
| 7 1 2 5 | 2 5 1 1 | 5 27 | 1856 | 0.009815 |
| 6 1 3 5 | 1 4 1 1 | 6 26 | 1844 | -0.007113 |
| 6 1 3 5 | 2 4 1 1 | 7 26 | 1845 | 0.008499 |
| 6 1 3 5 | 2 5 1 1 | 7 27 | 1858 | 0.008418 |
| 6 1 3 5 | 1 1 1 2 | 6 28 | 1870 | -0.010795 |
| 6 1 3 5 | 2 1 1 2 | 7 28 | 1871 | 0.009173 |
| 6 1 3 5 | 1 5 1 2 | 6 32 | 1922 | -0.005938 |
| 6 1 3 5 | 2 5 1 2 | 7 32 | 1923 | 0.015532 |
| 4 1 5 5 | 1 1 1 2 | 8 28 | 1872 | -0.010795 |
| 4 1 5 5 | 1 1 2 2 | 9 28 | 1873 | 0.010392 |
| 2 1 7 5 | 1 4 1 1 | 12 26 | 1850 | 0.005937 |
| 2 1 7 5 | 2 4 1 1 | 13 26 | 1851 | -0.015533 |
| 2 1 7 5 | 2 4 1 2 | 13 31 | 1916 | 0.007113 |
| 2 1 7 5 | 1 5 1 2 | 12 32 | 1928 | -0.008418 |
| 8 2 1 6 | 1 1 1 1 | 1 33 | 1930 | -0.009814 |
| 8 2 1 6 | 1 2 1 1 | 1 34 | 1943 | -0.010392 |
| 8 2 1 6 | 1 2 2 1 | 2 34 | 1944 | 0.010794 |
| 8 2 1 6 | 1 2 3 1 | 3 34 | 1945 | -0.009173 |
| 4 2 5 6 | 1 1 2 1 | 9 33 | 1938 | 0.007880 |
| 2 2 7 6 | 2 1 1 1 | 13 33 | 1942 | 0.010795 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9896
Printed all single excitations greater than 0.198661
Printed all double excitations greater than 0.004620
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 38.0000 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5637 %
Double Excitation Contribution : 1.4363 %
||T1||/||T2|| : 8.2838
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 | | 0.697563 |
| 7 6 | 1 1 | 10 | | 0.697556 |
+-----------------------------------------------------------------------------+
| 7 2 5 1 | 1 2 2 3 | 15 6 | 130 | 0.009862 |
| 8 2 6 1 | 1 2 1 3 | 17 6 | 132 | 0.004817 |
| 5 2 7 1 | 2 2 1 3 | 19 6 | 134 | -0.005251 |
| 7 1 5 2 | 1 1 2 1 | 15 7 | 153 | 0.008726 |
| 7 1 5 2 | 1 4 2 1 | 15 10 | 222 | 0.009020 |
| 5 1 7 2 | 2 1 1 1 | 19 7 | 157 | -0.005982 |
| 5 1 7 2 | 2 4 1 1 | 19 10 | 226 | -0.005651 |
| 3 6 1 5 | 2 1 3 2 | 6 15 | 328 | 0.009862 |
| 1 6 3 5 | 2 1 1 2 | 9 15 | 331 | -0.009020 |
| 1 6 3 5 | 5 1 1 2 | 12 15 | 334 | 0.008726 |
| 7 6 5 5 | 1 1 2 2 | 15 15 | 337 | 0.006299 |
| 8 6 6 5 | 1 1 1 2 | 17 15 | 339 | -0.008575 |
| 5 6 7 5 | 3 1 1 2 | 20 15 | 342 | -0.010313 |
| 5 6 7 5 | 6 1 1 2 | 23 15 | 345 | 0.007418 |
| 3 5 1 6 | 2 2 3 1 | 6 18 | 397 | 0.004817 |
| 3 5 1 6 | 2 4 3 1 | 6 20 | 443 | -0.005251 |
| 1 5 3 6 | 2 4 1 1 | 9 20 | 446 | 0.005651 |
| 1 5 3 6 | 5 4 1 1 | 12 20 | 449 | -0.005982 |
| 7 5 5 6 | 1 1 2 1 | 15 17 | 383 | 0.007418 |
| 7 5 5 6 | 1 2 2 1 | 15 18 | 406 | -0.008575 |
| 7 5 5 6 | 1 5 2 1 | 15 21 | 475 | 0.010313 |
| 8 5 6 6 | 1 1 1 1 | 17 17 | 385 | 0.006196 |
| 8 5 6 6 | 1 2 1 1 | 17 18 | 408 | -0.008429 |
| 8 5 6 6 | 1 3 1 1 | 17 19 | 431 | 0.009344 |
| 8 5 6 6 | 1 4 1 1 | 17 20 | 454 | 0.005990 |
| 5 5 7 6 | 2 1 1 1 | 19 17 | 387 | -0.006944 |
| 5 5 7 6 | 1 2 1 1 | 18 18 | 409 | 0.009345 |
| 5 5 7 6 | 2 2 1 1 | 19 18 | 410 | 0.005990 |
| 5 5 7 6 | 6 2 1 1 | 23 18 | 414 | 0.006196 |
| 5 5 7 6 | 1 3 1 1 | 18 19 | 432 | -0.005355 |
| 5 5 7 6 | 2 3 1 1 | 19 19 | 433 | -0.008414 |
| 5 5 7 6 | 1 4 1 1 | 18 20 | 455 | -0.008414 |
| 5 5 7 6 | 6 4 1 1 | 23 20 | 460 | -0.006944 |
| 4 5 1 5 | 1 1 1 2 | 1 26 | 855 | -0.008304 |
| 4 5 1 5 | 1 1 2 2 | 2 26 | 856 | -0.010327 |
| 4 5 1 5 | 1 2 3 2 | 3 27 | 870 | -0.010665 |
| 4 5 1 5 | 1 6 3 2 | 3 31 | 922 | 0.004847 |
| 3 5 2 5 | 2 2 1 2 | 5 27 | 872 | 0.005282 |
| 2 5 3 5 | 1 1 1 2 | 6 26 | 860 | -0.014526 |
| 2 5 3 5 | 1 2 1 2 | 6 27 | 873 | -0.005906 |
| 2 5 3 5 | 1 6 1 2 | 6 31 | 925 | -0.008304 |
| 2 5 3 5 | 2 6 1 2 | 7 31 | 926 | -0.010327 |
| 8 5 5 5 | 1 1 1 2 | 8 26 | 862 | -0.011571 |
| 8 5 5 5 | 1 2 2 2 | 9 27 | 876 | 0.022724 |
| 7 5 6 5 | 2 6 1 1 | 11 25 | 852 | -0.004847 |
| 7 5 6 5 | 2 2 1 2 | 11 27 | 878 | 0.018158 |
| 7 5 6 5 | 2 6 1 2 | 11 31 | 930 | -0.011571 |
| 6 5 7 5 | 2 6 1 2 | 13 31 | 932 | -0.014526 |
| 4 6 1 6 | 1 2 1 1 | 1 33 | 946 | 0.018160 |
| 4 6 1 6 | 1 2 3 1 | 3 33 | 948 | 0.022726 |
| 8 6 5 6 | 1 1 1 1 | 8 32 | 940 | -0.010665 |
| 7 6 6 6 | 1 1 1 1 | 10 32 | 942 | 0.005282 |
| 7 6 6 6 | 2 1 1 1 | 11 32 | 943 | 0.005906 |
| 7 6 1 1 | 1 1 2 2 | 3 3 | 1033 | 0.005128 |
| 3 6 5 1 | 2 1 2 3 | 17 5 | 1093 | 0.006345 |
| 1 6 7 1 | 2 1 1 2 | 20 3 | 1050 | -0.005617 |
| 1 6 7 1 | 2 1 1 3 | 20 5 | 1096 | -0.005863 |
| 7 2 1 5 | 1 2 3 2 | 5 17 | 1357 | 0.006345 |
| 7 1 1 6 | 1 4 2 1 | 3 21 | 1447 | 0.005617 |
| 7 1 1 6 | 1 4 3 1 | 5 21 | 1449 | 0.005863 |
| 1 1 7 6 | 1 1 1 1 | 19 18 | 1394 | 0.006030 |
| 1 1 7 6 | 5 3 1 1 | 23 20 | 1444 | 0.006030 |
| 8 5 1 1 | 1 6 1 2 | 1 12 | 1657 | 0.011704 |
| 8 5 1 1 | 1 5 1 3 | 1 17 | 1722 | -0.013470 |
| 7 5 2 1 | 2 4 1 2 | 5 10 | 1635 | -0.020846 |
| 7 5 2 1 | 2 3 1 3 | 5 15 | 1700 | -0.010576 |
| 7 5 2 1 | 1 4 1 3 | 4 16 | 1712 | 0.014568 |
| 7 5 2 1 | 2 5 1 3 | 5 17 | 1726 | -0.014665 |
| 6 5 3 1 | 2 5 1 2 | 7 11 | 1650 | -0.013470 |
| 6 5 3 1 | 1 3 1 3 | 6 15 | 1701 | 0.011866 |
| 6 5 3 1 | 2 3 1 3 | 7 15 | 1702 | 0.007535 |
| 6 5 3 1 | 1 4 1 3 | 6 16 | 1714 | 0.017641 |
| 6 5 3 1 | 1 5 1 3 | 6 17 | 1727 | 0.011704 |
| 6 5 3 1 | 2 5 1 3 | 7 17 | 1728 | -0.017875 |
| 4 5 5 1 | 1 5 1 3 | 8 17 | 1729 | 0.014069 |
| 3 5 6 1 | 2 3 1 2 | 11 9 | 1628 | -0.010576 |
| 3 5 6 1 | 1 4 1 2 | 10 10 | 1640 | 0.017640 |
| 3 5 6 1 | 2 5 1 2 | 11 11 | 1654 | -0.017876 |
| 2 5 7 1 | 1 3 1 2 | 12 9 | 1629 | 0.011866 |
| 2 5 7 1 | 2 3 1 2 | 13 9 | 1630 | 0.007535 |
| 2 5 7 1 | 1 4 1 2 | 12 10 | 1642 | 0.014567 |
| 2 5 7 1 | 1 5 1 2 | 12 11 | 1655 | 0.014069 |
| 2 5 7 1 | 2 5 1 2 | 13 11 | 1656 | -0.014665 |
| 2 5 7 1 | 1 3 1 3 | 12 15 | 1707 | -0.020846 |
| 8 1 1 5 | 1 1 2 2 | 2 28 | 1866 | -0.008430 |
| 8 1 1 5 | 1 5 1 2 | 1 32 | 1917 | 0.008951 |
| 8 1 1 5 | 1 5 2 2 | 2 32 | 1918 | 0.004852 |
| 7 1 2 5 | 2 5 1 1 | 5 27 | 1856 | 0.007343 |
| 6 1 3 5 | 1 4 1 1 | 6 26 | 1844 | -0.007531 |
| 6 1 3 5 | 2 4 1 1 | 7 26 | 1845 | 0.008951 |
| 6 1 3 5 | 2 5 1 1 | 7 27 | 1858 | 0.009059 |
| 6 1 3 5 | 1 1 1 2 | 6 28 | 1870 | -0.011056 |
| 6 1 3 5 | 2 1 1 2 | 7 28 | 1871 | 0.009715 |
| 6 1 3 5 | 1 5 1 2 | 6 32 | 1922 | 0.006097 |
| 6 1 3 5 | 2 5 1 2 | 7 32 | 1923 | -0.016418 |
| 4 1 5 5 | 1 4 1 1 | 8 26 | 1846 | 0.004852 |
| 4 1 5 5 | 1 1 1 2 | 8 28 | 1872 | -0.012633 |
| 4 1 5 5 | 1 1 2 2 | 9 28 | 1873 | 0.011576 |
| 2 1 7 5 | 1 4 1 1 | 12 26 | 1850 | 0.006096 |
| 2 1 7 5 | 2 4 1 1 | 13 26 | 1851 | -0.016418 |
| 2 1 7 5 | 2 4 1 2 | 13 31 | 1916 | -0.007531 |
| 2 1 7 5 | 1 5 1 2 | 12 32 | 1928 | 0.009059 |
| 8 2 1 6 | 1 1 1 1 | 1 33 | 1930 | 0.007342 |
| 8 2 1 6 | 1 2 1 1 | 1 34 | 1943 | 0.011577 |
| 8 2 1 6 | 1 2 2 1 | 2 34 | 1944 | -0.011056 |
| 8 2 1 6 | 1 2 3 1 | 3 34 | 1945 | 0.009716 |
| 4 2 5 6 | 1 1 2 1 | 9 33 | 1938 | -0.008430 |
| 2 2 7 6 | 2 1 1 1 | 13 33 | 1942 | -0.012633 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9927
Printed all single excitations greater than 0.198558
Printed all double excitations greater than 0.004794
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 49.4694 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2759 %
Double Excitation Contribution : 2.7241 %
||T1||/||T2|| : 5.9758
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 | | 0.694147 |
| 3 2 | 1 1 | 4 | | 0.694182 |
+-----------------------------------------------------------------------------+
| 6 1 3 5 | 1 1 1 2 | 6 28 | 1870 | -0.041363 |
| 6 1 3 5 | 2 5 1 2 | 7 32 | 1923 | -0.036797 |
| 4 1 5 5 | 1 1 1 2 | 8 28 | 1872 | -0.035564 |
| 2 1 7 5 | 2 4 1 1 | 13 26 | 1851 | -0.036799 |
| 8 2 1 6 | 1 2 2 1 | 2 34 | 1944 | -0.041359 |
| 2 2 7 6 | 2 1 1 1 | 13 33 | 1942 | -0.035561 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9861
Printed all single excitations greater than 0.197257
Printed all double excitations greater than 0.033009
*******************************************************************************
--------------------------
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. 12
Start vector guessed from diagonal
... selected element no. 10
Start vector guessed from diagonal
... selected element no. 6
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.3432411699 36.5514515601
2 1.3852614441 37.6948813871
3 1.7921347544 48.7664673593
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -196.902321935882270
@@ 4 2 -196.860301661639596
@@ 4 3 -196.453428351309555
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 36.5515 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5836 %
Double Excitation Contribution (+/-): 0.1280 % / 0.2884 %
||T1||/||T2|| : 15.4647
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 | | 0.692384 |
| 7 6 | 1 1 | 10 | | 0.692387 |
+-----------------------------------------------------------------------------+
| 7 2 5 1 | 1 2 2 3 | 15 6 | (-) 130 | 0.004836 |
| 8 2 6 1 | 1 1 1 2 | 17 3 | (+) 63 | 0.002868 |
| 5 2 7 1 | 1 1 1 2 | 18 3 | (+) 64 | -0.003302 |
| 5 2 7 1 | 1 1 1 3 | 18 5 | (+) 110 | 0.006814 |
| 5 2 7 1 | 2 2 1 3 | 19 6 | (-) 134 | -0.002585 |
| 7 1 5 2 | 1 1 2 1 | 15 7 | (+) 153 | 0.002898 |
| 7 1 5 2 | 1 1 2 1 | 15 7 | (-) 153 | 0.004459 |
| 7 1 5 2 | 1 3 2 1 | 15 9 | (+) 199 | 0.005680 |
| 7 1 5 2 | 1 4 2 1 | 15 10 | (+) 222 | 0.002839 |
| 7 1 5 2 | 1 4 2 1 | 15 10 | (-) 222 | 0.004234 |
| 5 1 7 2 | 2 1 1 1 | 19 7 | (-) 157 | -0.002734 |
| 5 1 7 2 | 2 4 1 1 | 19 10 | (-) 226 | -0.003003 |
| 3 6 1 5 | 2 1 3 2 | 6 15 | (-) 328 | -0.004836 |
| 1 6 3 5 | 1 1 1 2 | 8 15 | (+) 330 | 0.005680 |
| 1 6 3 5 | 2 1 1 2 | 9 15 | (+) 331 | -0.002839 |
| 1 6 3 5 | 2 1 1 2 | 9 15 | (-) 331 | 0.004234 |
| 1 6 3 5 | 5 1 1 2 | 12 15 | (+) 334 | 0.002898 |
| 1 6 3 5 | 5 1 1 2 | 12 15 | (-) 334 | -0.004459 |
| 8 6 6 5 | 1 1 1 2 | 17 15 | (-) 339 | 0.004445 |
| 5 6 7 5 | 1 1 1 2 | 18 15 | (-) 340 | -0.003504 |
| 5 6 7 5 | 3 1 1 2 | 20 15 | (-) 342 | 0.003641 |
| 5 6 7 5 | 6 1 1 2 | 23 15 | (+) 345 | 0.002780 |
| 5 6 7 5 | 6 1 1 2 | 23 15 | (-) 345 | -0.005047 |
| 3 5 1 6 | 1 2 2 1 | 3 18 | (+) 394 | 0.002868 |
| 3 5 1 6 | 1 3 2 1 | 3 19 | (+) 417 | -0.003302 |
| 3 5 1 6 | 1 3 3 1 | 5 19 | (+) 419 | 0.006814 |
| 3 5 1 6 | 2 4 3 1 | 6 20 | (-) 443 | 0.002585 |
| 1 5 3 6 | 2 4 1 1 | 9 20 | (-) 446 | -0.003003 |
| 1 5 3 6 | 5 4 1 1 | 12 20 | (-) 449 | 0.002734 |
| 7 5 5 6 | 1 1 2 1 | 15 17 | (+) 383 | 0.002780 |
| 7 5 5 6 | 1 1 2 1 | 15 17 | (-) 383 | 0.005047 |
| 7 5 5 6 | 1 2 2 1 | 15 18 | (-) 406 | -0.004445 |
| 7 5 5 6 | 1 3 2 1 | 15 19 | (-) 429 | 0.003504 |
| 7 5 5 6 | 1 5 2 1 | 15 21 | (-) 475 | 0.003641 |
| 8 5 6 6 | 1 5 1 1 | 17 21 | (-) 477 | 0.003046 |
| 5 5 7 6 | 3 2 1 1 | 20 18 | (-) 411 | 0.003046 |
| 5 5 7 6 | 3 4 1 1 | 20 20 | (-) 457 | -0.003421 |
| 5 5 7 6 | 2 5 1 1 | 19 21 | (+) 479 | -0.003933 |
| 5 5 7 6 | 2 5 1 1 | 19 21 | (-) 479 | -0.003421 |
| 3 1 2 1 | 2 4 1 3 | 5 14 | (+) 703 | -0.005282 |
| 2 1 3 1 | 2 1 1 3 | 7 11 | (+) 666 | -0.005094 |
| 8 1 5 1 | 1 1 2 3 | 9 11 | (+) 668 | 0.004786 |
| 4 2 1 2 | 1 2 1 1 | 1 17 | (+) 738 | -0.005094 |
| 6 2 7 2 | 1 1 1 1 | 12 16 | (+) 736 | 0.004786 |
| 8 3 5 3 | 1 2 1 1 | 8 19 | (+) 771 | -0.005282 |
| 4 5 1 5 | 1 1 1 2 | 1 26 | (+) 855 | -0.003103 |
| 4 5 1 5 | 1 1 1 2 | 1 26 | (-) 855 | 0.004039 |
| 4 5 1 5 | 1 1 2 2 | 2 26 | (+) 856 | -0.003101 |
| 4 5 1 5 | 1 1 2 2 | 2 26 | (-) 856 | 0.005043 |
| 4 5 1 5 | 1 2 3 2 | 3 27 | (-) 870 | 0.005194 |
| 3 5 2 5 | 1 2 1 2 | 4 27 | (+) 871 | -0.003399 |
| 3 5 2 5 | 2 2 1 2 | 5 27 | (-) 872 | -0.002597 |
| 2 5 3 5 | 1 1 1 2 | 6 26 | (-) 860 | 0.006799 |
| 2 5 3 5 | 2 1 1 2 | 7 26 | (+) 861 | -0.006204 |
| 2 5 3 5 | 1 2 1 2 | 6 27 | (-) 873 | 0.002906 |
| 2 5 3 5 | 1 6 1 2 | 6 31 | (+) 925 | -0.003103 |
| 2 5 3 5 | 1 6 1 2 | 6 31 | (-) 925 | 0.004039 |
| 2 5 3 5 | 2 6 1 2 | 7 31 | (+) 926 | -0.003101 |
| 2 5 3 5 | 2 6 1 2 | 7 31 | (-) 926 | 0.005043 |
| 8 5 5 5 | 1 1 1 2 | 8 26 | (+) 862 | -0.009372 |
| 8 5 5 5 | 1 1 1 2 | 8 26 | (-) 862 | 0.005357 |
| 8 5 5 5 | 1 2 2 2 | 9 27 | (-) 876 | -0.009061 |
| 7 5 6 5 | 2 2 1 2 | 11 27 | (-) 878 | -0.006842 |
| 7 5 6 5 | 2 6 1 2 | 11 31 | (+) 930 | -0.009372 |
| 7 5 6 5 | 2 6 1 2 | 11 31 | (-) 930 | 0.005357 |
| 6 5 7 5 | 2 6 1 2 | 13 31 | (-) 932 | 0.006799 |
| 4 6 1 6 | 1 1 1 1 | 1 32 | (+) 933 | -0.006204 |
| 4 6 1 6 | 1 2 1 1 | 1 33 | (-) 946 | -0.006841 |
| 4 6 1 6 | 1 2 3 1 | 3 33 | (-) 948 | -0.009061 |
| 8 6 5 6 | 1 1 1 1 | 8 32 | (-) 940 | 0.005193 |
| 8 6 5 6 | 1 1 2 1 | 9 32 | (+) 941 | -0.003399 |
| 7 6 6 6 | 1 1 1 1 | 10 32 | (-) 942 | -0.002597 |
| 7 6 6 6 | 2 1 1 1 | 11 32 | (-) 943 | -0.002906 |
| 3 6 5 1 | 2 1 2 3 | 17 5 | (-) 1093 | -0.003117 |
| 1 6 7 1 | 5 1 1 2 | 23 3 | (-) 1053 | -0.002741 |
| 1 6 7 1 | 5 1 1 3 | 23 5 | (-) 1099 | -0.002869 |
| 7 2 1 5 | 1 2 3 2 | 5 17 | (-) 1357 | 0.003117 |
| 7 1 1 6 | 1 1 2 1 | 3 18 | (-) 1378 | 0.002741 |
| 7 1 1 6 | 1 1 3 1 | 5 18 | (-) 1380 | 0.002869 |
| 1 1 7 6 | 2 3 1 1 | 20 20 | (-) 1441 | 0.002953 |
| 1 1 7 6 | 1 4 1 1 | 19 21 | (+) 1463 | 0.002832 |
| 1 1 7 6 | 1 4 1 1 | 19 21 | (-) 1463 | 0.002953 |
| 8 5 1 1 | 1 6 1 2 | 1 12 | (-) 1657 | -0.005565 |
| 8 5 1 1 | 1 5 1 3 | 1 17 | (-) 1722 | 0.006277 |
| 7 5 2 1 | 1 4 1 2 | 4 10 | (+) 1634 | 0.002602 |
| 7 5 2 1 | 2 4 1 2 | 5 10 | (+) 1635 | -0.009776 |
| 7 5 2 1 | 2 4 1 2 | 5 10 | (-) 1635 | 0.009596 |
| 7 5 2 1 | 2 3 1 3 | 5 15 | (+) 1700 | -0.002969 |
| 7 5 2 1 | 2 3 1 3 | 5 15 | (-) 1700 | 0.004898 |
| 7 5 2 1 | 1 4 1 3 | 4 16 | (-) 1712 | -0.005366 |
| 7 5 2 1 | 2 5 1 3 | 5 17 | (-) 1726 | 0.007064 |
| 6 5 3 1 | 2 5 1 2 | 7 11 | (-) 1650 | 0.006277 |
| 6 5 3 1 | 1 3 1 3 | 6 15 | (+) 1701 | 0.003823 |
| 6 5 3 1 | 1 3 1 3 | 6 15 | (-) 1701 | -0.005475 |
| 6 5 3 1 | 2 3 1 3 | 7 15 | (+) 1702 | 0.002582 |
| 6 5 3 1 | 2 3 1 3 | 7 15 | (-) 1702 | -0.003507 |
| 6 5 3 1 | 1 4 1 3 | 6 16 | (-) 1714 | -0.006909 |
| 6 5 3 1 | 1 5 1 3 | 6 17 | (-) 1727 | -0.005565 |
| 6 5 3 1 | 2 5 1 3 | 7 17 | (-) 1728 | 0.008656 |
| 4 5 5 1 | 1 5 1 3 | 8 17 | (-) 1729 | -0.006778 |
| 3 5 6 1 | 2 3 1 2 | 11 9 | (+) 1628 | -0.002970 |
| 3 5 6 1 | 2 3 1 2 | 11 9 | (-) 1628 | 0.004898 |
| 3 5 6 1 | 1 4 1 2 | 10 10 | (-) 1640 | -0.006909 |
| 3 5 6 1 | 2 5 1 2 | 11 11 | (-) 1654 | 0.008657 |
| 3 5 6 1 | 2 3 1 3 | 11 15 | (+) 1706 | 0.002602 |
| 2 5 7 1 | 1 3 1 2 | 12 9 | (+) 1629 | 0.003823 |
| 2 5 7 1 | 1 3 1 2 | 12 9 | (-) 1629 | -0.005475 |
| 2 5 7 1 | 2 3 1 2 | 13 9 | (+) 1630 | 0.002582 |
| 2 5 7 1 | 2 3 1 2 | 13 9 | (-) 1630 | -0.003507 |
| 2 5 7 1 | 1 4 1 2 | 12 10 | (-) 1642 | -0.005366 |
| 2 5 7 1 | 1 5 1 2 | 12 11 | (-) 1655 | -0.006778 |
| 2 5 7 1 | 2 5 1 2 | 13 11 | (-) 1656 | 0.007064 |
| 2 5 7 1 | 1 3 1 3 | 12 15 | (+) 1707 | -0.009775 |
| 2 5 7 1 | 1 3 1 3 | 12 15 | (-) 1707 | 0.009596 |
| 8 1 1 5 | 1 1 2 2 | 2 28 | (+) 1866 | -0.003642 |
| 8 1 1 5 | 1 1 2 2 | 2 28 | (-) 1866 | 0.003337 |
| 8 1 1 5 | 1 5 1 2 | 1 32 | (-) 1917 | -0.003756 |
| 7 1 2 5 | 2 5 1 1 | 5 27 | (-) 1856 | -0.004126 |
| 6 1 3 5 | 1 4 1 1 | 6 26 | (-) 1844 | 0.003096 |
| 6 1 3 5 | 2 4 1 1 | 7 26 | (-) 1845 | -0.003756 |
| 6 1 3 5 | 2 5 1 1 | 7 27 | (-) 1858 | -0.005124 |
| 6 1 3 5 | 1 1 1 2 | 6 28 | (-) 1870 | 0.004025 |
| 6 1 3 5 | 2 1 1 2 | 7 28 | (-) 1871 | -0.003648 |
| 6 1 3 5 | 1 5 1 2 | 6 32 | (-) 1922 | -0.002787 |
| 6 1 3 5 | 2 5 1 2 | 7 32 | (-) 1923 | 0.006800 |
| 4 1 5 5 | 1 1 1 2 | 8 28 | (-) 1872 | 0.004977 |
| 4 1 5 5 | 1 1 2 2 | 9 28 | (+) 1873 | 0.003183 |
| 4 1 5 5 | 1 1 2 2 | 9 28 | (-) 1873 | -0.004671 |
| 2 1 7 5 | 1 4 1 1 | 12 26 | (-) 1850 | -0.002787 |
| 2 1 7 5 | 2 4 1 1 | 13 26 | (-) 1851 | 0.006800 |
| 2 1 7 5 | 2 4 1 2 | 13 31 | (-) 1916 | 0.003096 |
| 2 1 7 5 | 1 5 1 2 | 12 32 | (-) 1928 | -0.005124 |
| 8 2 1 6 | 1 1 1 1 | 1 33 | (-) 1930 | -0.004126 |
| 8 2 1 6 | 1 2 1 1 | 1 34 | (-) 1943 | -0.004671 |
| 8 2 1 6 | 1 2 2 1 | 2 34 | (-) 1944 | 0.004026 |
| 8 2 1 6 | 1 2 3 1 | 3 34 | (-) 1945 | -0.003648 |
| 4 2 5 6 | 1 1 2 1 | 9 33 | (+) 1938 | -0.003642 |
| 4 2 5 6 | 1 1 2 1 | 9 33 | (-) 1938 | 0.003337 |
| 2 2 7 6 | 2 1 1 1 | 13 33 | (-) 1942 | 0.004978 |
| 3 3 6 7 | 1 2 1 1 | 10 36 | (+) 1978 | -0.003183 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9809
Printed all single excitations greater than 0.199583
Printed all double excitations greater than 0.002581
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 37.6949 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5112 %
Double Excitation Contribution (+/-): 0.1476 % / 0.3412 %
||T1||/||T2|| : 14.2675
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 | | 0.698727 |
| 7 6 | 1 1 | 10 | | -0.698722 |
+-----------------------------------------------------------------------------+
| 7 2 5 1 | 1 2 2 3 | 15 6 | (-) 130 | 0.004930 |
| 8 2 6 1 | 1 1 1 2 | 17 3 | (+) 63 | -0.003098 |
| 5 2 7 1 | 1 1 1 2 | 18 3 | (+) 64 | 0.003580 |
| 5 2 7 1 | 1 1 1 3 | 18 5 | (+) 110 | -0.007831 |
| 7 1 5 2 | 1 1 2 1 | 15 7 | (+) 153 | 0.002902 |
| 7 1 5 2 | 1 1 2 1 | 15 7 | (-) 153 | 0.004349 |
| 7 1 5 2 | 1 3 2 1 | 15 9 | (+) 199 | 0.006027 |
| 7 1 5 2 | 1 4 2 1 | 15 10 | (+) 222 | 0.002902 |
| 7 1 5 2 | 1 4 2 1 | 15 10 | (-) 222 | 0.004349 |
| 5 1 7 2 | 2 1 1 1 | 19 7 | (-) 157 | 0.002807 |
| 5 1 7 2 | 2 4 1 1 | 19 10 | (-) 226 | 0.002807 |
| 3 6 1 5 | 2 1 3 2 | 6 15 | (-) 328 | 0.004930 |
| 1 6 3 5 | 1 1 1 2 | 8 15 | (+) 330 | -0.006027 |
| 1 6 3 5 | 2 1 1 2 | 9 15 | (+) 331 | 0.002902 |
| 1 6 3 5 | 2 1 1 2 | 9 15 | (-) 331 | -0.004349 |
| 1 6 3 5 | 5 1 1 2 | 12 15 | (+) 334 | -0.002902 |
| 1 6 3 5 | 5 1 1 2 | 12 15 | (-) 334 | 0.004349 |
| 7 6 5 5 | 1 1 2 2 | 15 15 | (-) 337 | 0.003148 |
| 8 6 6 5 | 1 1 1 2 | 17 15 | (-) 339 | -0.004576 |
| 5 6 7 5 | 1 1 1 2 | 18 15 | (-) 340 | 0.003586 |
| 5 6 7 5 | 3 1 1 2 | 20 15 | (-) 342 | -0.003708 |
| 5 6 7 5 | 6 1 1 2 | 23 15 | (-) 345 | 0.003708 |
| 3 5 1 6 | 1 2 2 1 | 3 18 | (+) 394 | 0.003098 |
| 3 5 1 6 | 1 3 2 1 | 3 19 | (+) 417 | -0.003580 |
| 3 5 1 6 | 1 3 3 1 | 5 19 | (+) 419 | 0.007831 |
| 1 5 3 6 | 2 4 1 1 | 9 20 | (-) 446 | -0.002807 |
| 1 5 3 6 | 5 4 1 1 | 12 20 | (-) 449 | 0.002807 |
| 7 5 5 6 | 1 1 2 1 | 15 17 | (-) 383 | 0.003708 |
| 7 5 5 6 | 1 2 2 1 | 15 18 | (-) 406 | -0.004576 |
| 7 5 5 6 | 1 3 2 1 | 15 19 | (-) 429 | 0.003586 |
| 7 5 5 6 | 1 5 2 1 | 15 21 | (-) 475 | 0.003708 |
| 8 5 6 6 | 1 2 1 1 | 17 18 | (-) 408 | 0.004187 |
| 8 5 6 6 | 1 3 1 1 | 17 19 | (-) 431 | -0.004662 |
| 8 5 6 6 | 1 4 1 1 | 17 20 | (+) 454 | 0.004253 |
| 8 5 6 6 | 1 4 1 1 | 17 20 | (-) 454 | -0.002991 |
| 5 5 7 6 | 1 2 1 1 | 18 18 | (-) 409 | -0.004662 |
| 5 5 7 6 | 2 2 1 1 | 19 18 | (-) 410 | -0.002991 |
| 5 5 7 6 | 2 3 1 1 | 19 19 | (-) 433 | 0.004205 |
| 5 5 7 6 | 1 4 1 1 | 18 20 | (-) 455 | 0.004205 |
| 3 1 2 1 | 2 4 1 3 | 5 14 | (+) 703 | 0.005698 |
| 2 1 3 1 | 2 1 1 3 | 7 11 | (+) 666 | 0.005520 |
| 8 1 5 1 | 1 1 2 3 | 9 11 | (+) 668 | -0.006082 |
| 4 2 1 2 | 1 2 1 1 | 1 17 | (+) 738 | -0.005519 |
| 6 2 7 2 | 1 1 1 1 | 12 16 | (+) 736 | 0.006082 |
| 8 3 5 3 | 1 2 1 1 | 8 19 | (+) 771 | -0.005698 |
| 4 5 1 5 | 1 6 2 1 | 2 25 | (-) 843 | -0.002953 |
| 4 5 1 5 | 1 1 1 2 | 1 26 | (+) 855 | 0.003181 |
| 4 5 1 5 | 1 1 1 2 | 1 26 | (-) 855 | -0.004140 |
| 4 5 1 5 | 1 1 2 2 | 2 26 | (+) 856 | 0.003171 |
| 4 5 1 5 | 1 1 2 2 | 2 26 | (-) 856 | -0.005154 |
| 4 5 1 5 | 1 2 3 2 | 3 27 | (-) 870 | -0.005317 |
| 3 5 2 5 | 1 2 1 2 | 4 27 | (+) 871 | 0.003477 |
| 2 5 3 5 | 1 1 1 2 | 6 26 | (-) 860 | -0.007284 |
| 2 5 3 5 | 2 1 1 2 | 7 26 | (+) 861 | 0.006579 |
| 2 5 3 5 | 1 2 1 2 | 6 27 | (-) 873 | -0.002953 |
| 2 5 3 5 | 1 6 1 2 | 6 31 | (+) 925 | -0.003181 |
| 2 5 3 5 | 1 6 1 2 | 6 31 | (-) 925 | 0.004140 |
| 2 5 3 5 | 2 6 1 2 | 7 31 | (+) 926 | -0.003171 |
| 2 5 3 5 | 2 6 1 2 | 7 31 | (-) 926 | 0.005154 |
| 8 5 5 5 | 1 1 1 2 | 8 26 | (+) 862 | 0.010047 |
| 8 5 5 5 | 1 1 1 2 | 8 26 | (-) 862 | -0.005525 |
| 8 5 5 5 | 1 2 2 2 | 9 27 | (-) 876 | 0.011453 |
| 7 5 6 5 | 2 2 1 2 | 11 27 | (-) 878 | 0.006899 |
| 7 5 6 5 | 2 6 1 2 | 11 31 | (+) 930 | -0.010047 |
| 7 5 6 5 | 2 6 1 2 | 11 31 | (-) 930 | 0.005525 |
| 6 5 7 5 | 2 5 1 1 | 13 24 | (-) 841 | 0.002953 |
| 6 5 7 5 | 2 6 1 2 | 13 31 | (-) 932 | 0.007283 |
| 4 6 1 6 | 1 1 1 1 | 1 32 | (+) 933 | -0.006579 |
| 4 6 1 6 | 1 2 1 1 | 1 33 | (-) 946 | -0.006899 |
| 4 6 1 6 | 1 2 3 1 | 3 33 | (-) 948 | -0.011453 |
| 8 6 5 6 | 1 1 1 1 | 8 32 | (-) 940 | 0.005317 |
| 8 6 5 6 | 1 1 2 1 | 9 32 | (+) 941 | -0.003477 |
| 7 6 6 6 | 2 1 1 1 | 11 32 | (-) 943 | -0.002953 |
| 3 6 5 1 | 2 1 2 3 | 17 5 | (-) 1093 | 0.003172 |
| 7 2 1 5 | 1 2 3 2 | 5 17 | (-) 1357 | 0.003172 |
| 8 5 1 1 | 1 6 1 2 | 1 12 | (-) 1657 | 0.005711 |
| 8 5 1 1 | 1 5 1 3 | 1 17 | (-) 1722 | 0.006628 |
| 7 5 2 1 | 2 4 1 2 | 5 10 | (+) 1635 | 0.010406 |
| 7 5 2 1 | 2 4 1 2 | 5 10 | (-) 1635 | -0.010224 |
| 7 5 2 1 | 2 3 1 3 | 5 15 | (+) 1700 | -0.003191 |
| 7 5 2 1 | 2 3 1 3 | 5 15 | (-) 1700 | 0.005193 |
| 7 5 2 1 | 1 4 1 3 | 4 16 | (-) 1712 | -0.005671 |
| 7 5 2 1 | 2 5 1 3 | 5 17 | (-) 1726 | 0.006945 |
| 6 5 3 1 | 2 5 1 2 | 7 11 | (-) 1650 | -0.006628 |
| 6 5 3 1 | 1 3 1 3 | 6 15 | (+) 1701 | 0.004097 |
| 6 5 3 1 | 1 3 1 3 | 6 15 | (-) 1701 | -0.005819 |
| 6 5 3 1 | 2 3 1 3 | 7 15 | (-) 1702 | -0.003703 |
| 6 5 3 1 | 1 4 1 3 | 6 16 | (-) 1714 | -0.008763 |
| 6 5 3 1 | 1 5 1 3 | 6 17 | (-) 1727 | -0.005712 |
| 6 5 3 1 | 2 5 1 3 | 7 17 | (-) 1728 | 0.009462 |
| 4 5 5 1 | 1 5 1 3 | 8 17 | (-) 1729 | -0.007174 |
| 3 5 6 1 | 2 3 1 2 | 11 9 | (+) 1628 | 0.003190 |
| 3 5 6 1 | 2 3 1 2 | 11 9 | (-) 1628 | -0.005192 |
| 3 5 6 1 | 1 4 1 2 | 10 10 | (-) 1640 | 0.008763 |
| 3 5 6 1 | 2 5 1 2 | 11 11 | (-) 1654 | -0.009462 |
| 2 5 7 1 | 1 3 1 2 | 12 9 | (+) 1629 | -0.004097 |
| 2 5 7 1 | 1 3 1 2 | 12 9 | (-) 1629 | 0.005820 |
| 2 5 7 1 | 2 3 1 2 | 13 9 | (-) 1630 | 0.003704 |
| 2 5 7 1 | 1 4 1 2 | 12 10 | (-) 1642 | 0.005671 |
| 2 5 7 1 | 1 5 1 2 | 12 11 | (-) 1655 | 0.007174 |
| 2 5 7 1 | 2 5 1 2 | 13 11 | (-) 1656 | -0.006945 |
| 2 5 7 1 | 1 3 1 3 | 12 15 | (+) 1707 | -0.010407 |
| 2 5 7 1 | 1 3 1 3 | 12 15 | (-) 1707 | 0.010224 |
| 8 1 1 5 | 1 1 2 2 | 2 28 | (+) 1866 | 0.004167 |
| 8 1 1 5 | 1 1 2 2 | 2 28 | (-) 1866 | -0.003968 |
| 8 1 1 5 | 1 5 1 2 | 1 32 | (-) 1917 | -0.004278 |
| 7 1 2 5 | 2 5 1 1 | 5 27 | (-) 1856 | 0.003332 |
| 6 1 3 5 | 1 4 1 1 | 6 26 | (-) 1844 | -0.003581 |
| 6 1 3 5 | 2 4 1 1 | 7 26 | (-) 1845 | 0.004278 |
| 6 1 3 5 | 2 5 1 1 | 7 27 | (-) 1858 | 0.005849 |
| 6 1 3 5 | 1 1 1 2 | 6 28 | (-) 1870 | -0.004592 |
| 6 1 3 5 | 2 1 1 2 | 7 28 | (-) 1871 | 0.004265 |
| 6 1 3 5 | 1 5 1 2 | 6 32 | (-) 1922 | -0.002986 |
| 6 1 3 5 | 2 5 1 2 | 7 32 | (-) 1923 | 0.007818 |
| 4 1 5 5 | 1 1 1 2 | 8 28 | (-) 1872 | -0.006282 |
| 4 1 5 5 | 1 1 2 2 | 9 28 | (+) 1873 | -0.004095 |
| 4 1 5 5 | 1 1 2 2 | 9 28 | (-) 1873 | 0.005581 |
| 2 1 7 5 | 1 4 1 1 | 12 26 | (-) 1850 | 0.002985 |
| 2 1 7 5 | 2 4 1 1 | 13 26 | (-) 1851 | -0.007818 |
| 2 1 7 5 | 2 4 1 2 | 13 31 | (-) 1916 | 0.003581 |
| 2 1 7 5 | 1 5 1 2 | 12 32 | (-) 1928 | -0.005849 |
| 8 2 1 6 | 1 1 1 1 | 1 33 | (-) 1930 | -0.003332 |
| 8 2 1 6 | 1 2 1 1 | 1 34 | (-) 1943 | -0.005582 |
| 8 2 1 6 | 1 2 2 1 | 2 34 | (-) 1944 | 0.004592 |
| 8 2 1 6 | 1 2 3 1 | 3 34 | (-) 1945 | -0.004265 |
| 4 2 5 6 | 1 1 2 1 | 9 33 | (+) 1938 | -0.004167 |
| 4 2 5 6 | 1 1 2 1 | 9 33 | (-) 1938 | 0.003968 |
| 2 2 7 6 | 2 1 1 1 | 13 33 | (-) 1942 | 0.006283 |
| 3 3 6 7 | 1 2 1 1 | 10 36 | (+) 1978 | -0.004095 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9901
Printed all single excitations greater than 0.199511
Printed all double excitations greater than 0.002797
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 48.7665 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0153 %
Double Excitation Contribution (+/-): 0.3068 % / 0.6779 %
||T1||/||T2|| : 10.0277
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 | | 0.692361 |
| 3 2 | 1 1 | 4 | | 0.692369 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 2 1 1 2 | 9 3 | (-) 55 | 0.004123 |
| 1 2 3 1 | 5 1 1 2 | 12 3 | (-) 58 | -0.005509 |
| 8 2 6 1 | 1 1 1 2 | 17 3 | (-) 63 | 0.004617 |
| 8 2 6 1 | 1 1 1 3 | 17 5 | (+) 109 | -0.004989 |
| 5 2 7 1 | 1 1 1 2 | 18 3 | (+) 64 | -0.004848 |
| 5 2 7 1 | 1 1 1 2 | 18 3 | (-) 64 | -0.004225 |
| 5 2 7 1 | 2 1 1 2 | 19 3 | (+) 65 | -0.003997 |
| 5 2 7 1 | 3 1 1 2 | 20 3 | (-) 66 | 0.004105 |
| 5 2 7 1 | 1 1 1 3 | 18 5 | (+) 110 | 0.019068 |
| 3 1 1 2 | 1 1 2 1 | 3 7 | (-) 141 | 0.005509 |
| 3 1 1 2 | 1 4 2 1 | 3 10 | (-) 210 | 0.004123 |
| 1 1 3 2 | 2 3 1 1 | 9 9 | (-) 193 | -0.003982 |
| 1 1 3 2 | 1 4 1 1 | 8 10 | (+) 215 | -0.005480 |
| 1 1 3 2 | 1 4 1 1 | 8 10 | (-) 215 | -0.003982 |
| 7 1 5 2 | 1 3 2 1 | 15 9 | (+) 199 | 0.005810 |
| 1 6 3 5 | 1 1 1 2 | 8 15 | (+) 330 | 0.005810 |
| 3 5 1 6 | 1 2 2 1 | 3 18 | (-) 394 | -0.004617 |
| 3 5 1 6 | 1 2 3 1 | 5 18 | (+) 396 | -0.004989 |
| 3 5 1 6 | 1 3 2 1 | 3 19 | (+) 417 | -0.004848 |
| 3 5 1 6 | 1 3 2 1 | 3 19 | (-) 417 | 0.004225 |
| 3 5 1 6 | 1 3 3 1 | 5 19 | (+) 419 | 0.019068 |
| 3 5 1 6 | 1 4 2 1 | 3 20 | (+) 440 | -0.003997 |
| 3 5 1 6 | 1 5 2 1 | 3 21 | (-) 463 | 0.004105 |
| 4 1 1 1 | 1 1 1 3 | 1 11 | (-) 660 | 0.005379 |
| 3 1 2 1 | 1 5 1 2 | 4 10 | (-) 650 | 0.007339 |
| 3 1 2 1 | 2 4 1 3 | 5 14 | (+) 703 | -0.006467 |
| 3 1 2 1 | 1 5 1 3 | 4 15 | (+) 715 | -0.004144 |
| 3 1 2 1 | 1 5 1 3 | 4 15 | (-) 715 | 0.004596 |
| 3 1 2 1 | 2 5 1 3 | 5 15 | (-) 716 | 0.004268 |
| 2 1 3 1 | 2 4 1 2 | 7 9 | (+) 640 | 0.004304 |
| 2 1 3 1 | 1 5 1 2 | 6 10 | (-) 652 | 0.006489 |
| 2 1 3 1 | 2 1 1 3 | 7 11 | (-) 666 | -0.011129 |
| 8 1 5 1 | 1 1 2 3 | 9 11 | (+) 668 | 0.014769 |
| 8 1 5 1 | 1 1 2 3 | 9 11 | (-) 668 | -0.008779 |
| 8 1 5 1 | 1 5 2 3 | 9 15 | (-) 720 | 0.006489 |
| 7 1 6 1 | 2 5 1 3 | 11 15 | (-) 722 | 0.007338 |
| 6 1 7 1 | 1 4 1 2 | 12 9 | (+) 645 | -0.004144 |
| 6 1 7 1 | 1 4 1 2 | 12 9 | (-) 645 | 0.004596 |
| 6 1 7 1 | 2 4 1 2 | 13 9 | (-) 646 | 0.004268 |
| 6 1 7 1 | 1 4 1 3 | 12 14 | (+) 710 | 0.004305 |
| 4 2 1 2 | 1 2 1 1 | 1 17 | (-) 738 | -0.011129 |
| 2 2 3 2 | 1 1 1 1 | 6 16 | (-) 730 | 0.005379 |
| 6 2 7 2 | 1 1 1 1 | 12 16 | (+) 736 | 0.014768 |
| 6 2 7 2 | 1 1 1 1 | 12 16 | (-) 736 | -0.008779 |
| 8 3 5 3 | 1 2 1 1 | 8 19 | (+) 771 | -0.006467 |
| 2 5 3 5 | 1 1 1 2 | 6 26 | (+) 860 | 0.005738 |
| 2 5 3 5 | 2 1 1 2 | 7 26 | (+) 861 | -0.006315 |
| 8 5 5 5 | 1 1 1 2 | 8 26 | (+) 862 | -0.011970 |
| 7 5 6 5 | 2 6 1 2 | 11 31 | (+) 930 | -0.011969 |
| 6 5 7 5 | 2 6 1 2 | 13 31 | (+) 932 | 0.005738 |
| 4 6 1 6 | 1 1 1 1 | 1 32 | (+) 933 | -0.006315 |
| 8 5 1 1 | 1 6 1 2 | 1 12 | (-) 1657 | -0.006990 |
| 8 5 1 1 | 1 5 1 3 | 1 17 | (-) 1722 | 0.005831 |
| 7 5 2 1 | 2 4 1 2 | 5 10 | (+) 1635 | -0.010520 |
| 7 5 2 1 | 2 4 1 2 | 5 10 | (-) 1635 | 0.010468 |
| 7 5 2 1 | 2 3 1 3 | 5 15 | (-) 1700 | 0.005023 |
| 7 5 2 1 | 1 4 1 3 | 4 16 | (-) 1712 | -0.006257 |
| 7 5 2 1 | 2 5 1 3 | 5 17 | (-) 1726 | 0.008644 |
| 6 5 3 1 | 2 5 1 2 | 7 11 | (-) 1650 | 0.005831 |
| 6 5 3 1 | 1 3 1 3 | 6 15 | (+) 1701 | 0.004771 |
| 6 5 3 1 | 1 3 1 3 | 6 15 | (-) 1701 | -0.005932 |
| 6 5 3 1 | 1 4 1 3 | 6 16 | (-) 1714 | -0.006036 |
| 6 5 3 1 | 1 5 1 3 | 6 17 | (-) 1727 | -0.006990 |
| 6 5 3 1 | 2 5 1 3 | 7 17 | (-) 1728 | 0.008579 |
| 4 5 5 1 | 1 5 1 3 | 8 17 | (-) 1729 | -0.006531 |
| 3 5 6 1 | 2 3 1 2 | 11 9 | (-) 1628 | 0.005022 |
| 3 5 6 1 | 1 4 1 2 | 10 10 | (-) 1640 | -0.006036 |
| 3 5 6 1 | 2 5 1 2 | 11 11 | (-) 1654 | 0.008580 |
| 2 5 7 1 | 1 3 1 2 | 12 9 | (+) 1629 | 0.004771 |
| 2 5 7 1 | 1 3 1 2 | 12 9 | (-) 1629 | -0.005932 |
| 2 5 7 1 | 1 4 1 2 | 12 10 | (-) 1642 | -0.006257 |
| 2 5 7 1 | 1 5 1 2 | 12 11 | (-) 1655 | -0.006531 |
| 2 5 7 1 | 2 5 1 2 | 13 11 | (-) 1656 | 0.008644 |
| 2 5 7 1 | 1 3 1 3 | 12 15 | (+) 1707 | -0.010520 |
| 2 5 7 1 | 1 3 1 3 | 12 15 | (-) 1707 | 0.010469 |
| 8 1 1 5 | 1 1 2 2 | 2 28 | (+) 1866 | -0.009715 |
| 8 1 1 5 | 1 1 2 2 | 2 28 | (-) 1866 | 0.011872 |
| 8 1 1 5 | 1 5 1 2 | 1 32 | (-) 1917 | -0.009557 |
| 8 1 1 5 | 1 5 2 2 | 2 32 | (-) 1918 | -0.005676 |
| 7 1 2 5 | 2 5 1 1 | 5 27 | (-) 1856 | -0.014680 |
| 6 1 3 5 | 1 4 1 1 | 6 26 | (-) 1844 | 0.008962 |
| 6 1 3 5 | 2 4 1 1 | 7 26 | (-) 1845 | -0.009557 |
| 6 1 3 5 | 2 5 1 1 | 7 27 | (-) 1858 | -0.012543 |
| 6 1 3 5 | 1 1 1 2 | 6 28 | (-) 1870 | 0.018019 |
| 6 1 3 5 | 2 1 1 2 | 7 28 | (-) 1871 | -0.011589 |
| 6 1 3 5 | 2 5 1 2 | 7 32 | (-) 1923 | 0.019116 |
| 4 1 5 5 | 1 4 1 1 | 8 26 | (-) 1846 | -0.005676 |
| 4 1 5 5 | 1 1 1 2 | 8 28 | (-) 1872 | 0.015227 |
| 4 1 5 5 | 1 1 2 2 | 9 28 | (+) 1873 | 0.009150 |
| 4 1 5 5 | 1 1 2 2 | 9 28 | (-) 1873 | -0.010233 |
| 2 1 7 5 | 2 4 1 1 | 13 26 | (-) 1851 | 0.019116 |
| 2 1 7 5 | 2 4 1 2 | 13 31 | (-) 1916 | 0.008962 |
| 2 1 7 5 | 1 5 1 2 | 12 32 | (-) 1928 | -0.012542 |
| 8 2 1 6 | 1 1 1 1 | 1 33 | (-) 1930 | -0.014679 |
| 8 2 1 6 | 1 2 1 1 | 1 34 | (-) 1943 | -0.010233 |
| 8 2 1 6 | 1 2 2 1 | 2 34 | (-) 1944 | 0.018018 |
| 8 2 1 6 | 1 2 3 1 | 3 34 | (-) 1945 | -0.011589 |
| 4 2 5 6 | 1 1 2 1 | 9 33 | (+) 1938 | -0.009714 |
| 4 2 5 6 | 1 1 2 1 | 9 33 | (-) 1938 | 0.011872 |
| 2 2 7 6 | 2 1 1 1 | 13 33 | (-) 1942 | 0.015228 |
| 3 3 6 7 | 1 2 1 1 | 10 36 | (+) 1978 | -0.009150 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9834
Printed all single excitations greater than 0.199013
Printed all double excitations greater than 0.003969
*******************************************************************************
--------------------------
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 1.1433698820 31.1126771526
2 1.2406249751 33.7591228586
3 1.3553448527 36.8808095231
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -197.102193223780006
@@ 5 2 -197.004938130630421
@@ 5 3 -196.890218253084129
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 31.1127 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6095 %
Double Excitation Contribution : 1.3905 %
||T1||/||T2|| : 8.4211
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 | | -0.700929 |
| 3 7 | 1 1 | 35 | | 0.700929 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 2 2 1 1 | 2 33 | 1154 | -0.025012 |
| 6 6 2 6 | 2 1 1 1 | 20 32 | 1136 | 0.034164 |
| 6 7 2 7 | 2 1 1 1 | 20 34 | 1208 | -0.034164 |
| 2 7 6 7 | 2 1 1 1 | 34 34 | 1222 | 0.025012 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9931
Printed all single excitations greater than 0.198605
Printed all double excitations greater than 0.023584
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 33.7591 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3628 %
Double Excitation Contribution : 1.6372 %
||T1||/||T2|| : 7.7511
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 | | 0.691475 |
| 3 7 | 1 1 | 35 | | 0.691475 |
+-----------------------------------------------------------------------------+
| 6 6 2 6 | 2 1 1 1 | 20 32 | 1136 | -0.036129 |
| 7 6 3 6 | 2 1 1 1 | 22 32 | 1138 | -0.029116 |
| 5 7 1 7 | 6 1 3 1 | 18 34 | 1206 | -0.029116 |
| 6 7 2 7 | 2 1 1 1 | 20 34 | 1208 | -0.036129 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9801
Printed all single excitations greater than 0.198356
Printed all double excitations greater than 0.025591
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 36.8808 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6966 %
Double Excitation Contribution : 2.3034 %
||T1||/||T2|| : 6.5126
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 | | 0.980801 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 4 3 3 | 13 14 | 481 | -0.058468 |
| 6 1 2 1 | 2 3 1 3 | 20 13 | 452 | 0.037892 |
| 7 1 3 1 | 2 3 1 3 | 22 13 | 454 | 0.037892 |
| 3 1 7 1 | 1 2 1 3 | 35 12 | 431 | -0.037645 |
| 3 1 7 1 | 2 2 1 3 | 36 12 | 432 | -0.042279 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9856
Printed all single excitations greater than 0.197683
Printed all double excitations greater than 0.030354
*******************************************************************************
--------------------------
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 1.0539224653 28.6786891311
2 1.1050347586 30.0695253810
3 1.2989192444 35.3453906163
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -197.191640640444376
@@ 5 2 -197.140528347180236
@@ 5 3 -196.946643861383109
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 28.6787 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6091 %
Double Excitation Contribution (+/-): 0.1339 % / 0.2571 %
||T1||/||T2|| : 15.9627
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 | | 0.693960 |
| 3 7 | 1 1 | 35 | | 0.693960 |
+-----------------------------------------------------------------------------+
| 3 6 7 6 | 2 1 1 1 | 36 32 | (-) 1152 | -0.013397 |
| 3 7 7 7 | 2 1 1 1 | 36 34 | (-) 1224 | -0.013397 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9816
Printed all single excitations greater than 0.199609
Printed all double excitations greater than 0.012505
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 30.0695 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5397 %
Double Excitation Contribution (+/-): 0.1480 % / 0.3123 %
||T1||/||T2|| : 14.7062
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 | | 0.702298 |
| 3 7 | 1 1 | 35 | | -0.702298 |
+-----------------------------------------------------------------------------+
| 3 6 7 6 | 2 1 1 1 | 36 32 | (-) 1152 | -0.014229 |
| 3 7 7 7 | 2 1 1 1 | 36 34 | (-) 1224 | 0.014229 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9934
Printed all single excitations greater than 0.199539
Printed all double excitations greater than 0.013568
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 35.3454 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2896 %
Double Excitation Contribution (+/-): 0.2569 % / 0.4534 %
||T1||/||T2|| : 11.8226
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 | | 0.975893 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 4 3 3 | 13 14 | (-) 481 | -0.017004 |
| 6 1 2 1 | 2 3 1 3 | 20 13 | (+) 452 | 0.018455 |
| 6 1 2 1 | 2 3 1 3 | 20 13 | (-) 452 | -0.018313 |
| 7 1 3 1 | 2 3 1 3 | 22 13 | (+) 454 | 0.018455 |
| 7 1 3 1 | 2 3 1 3 | 22 13 | (-) 454 | -0.018313 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.199288
Printed all double excitations greater than 0.016857
*******************************************************************************
--------------------------
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 1.1121281825 30.2625472636
2 1.3738685187 37.3848641154
3 1.4711098839 40.0309362670
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -197.133434923298012
@@ 6 2 -196.871694587090644
@@ 6 3 -196.774453221813843
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 30.2625 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2751 %
Double Excitation Contribution : 1.7249 %
||T1||/||T2|| : 7.5482
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 | | 0.982389 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 6 3 3 1 | 18 9 | 306 | -0.030642 |
| 1 5 5 6 | 1 5 1 1 | 23 21 | 743 | -0.034103 |
| 6 5 1 5 | 2 3 3 2 | 6 28 | 1455 | 0.040666 |
| 5 5 2 5 | 2 3 1 2 | 8 28 | 1457 | 0.033167 |
| 8 5 3 5 | 1 2 1 2 | 13 27 | 1439 | -0.029041 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.198268
Printed all double excitations greater than 0.026267
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 37.3849 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2749 %
Double Excitation Contribution : 1.7251 %
||T1||/||T2|| : 7.5477
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 | | 0.963355 |
| 5 2 | 1 1 | 7 | | 0.213133 |
+-----------------------------------------------------------------------------+
| 6 1 2 2 | 1 3 1 1 | 19 9 | 307 | -0.026964 |
| 1 1 5 2 | 2 3 2 1 | 29 9 | 317 | 0.027020 |
| 1 5 5 6 | 2 5 1 1 | 24 21 | 744 | -0.029786 |
| 1 5 6 5 | 1 4 1 2 | 18 29 | 1490 | 0.032025 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9884
Printed all single excitations greater than 0.198267
Printed all double excitations greater than 0.026269
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 40.0309 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7265 %
Double Excitation Contribution : 3.2735 %
||T1||/||T2|| : 5.4358
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 | | 0.949239 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 5 1 2 3 | 11 5 | 155 | -0.037611 |
| 1 1 5 2 | 1 3 2 1 | 28 9 | 316 | -0.052855 |
| 2 5 6 6 | 1 5 1 1 | 33 21 | 753 | -0.054788 |
| 5 8 1 7 | 1 1 2 1 | 7 23 | 799 | -0.044999 |
| 6 1 1 1 | 2 1 3 3 | 6 11 | 1064 | -0.044557 |
| 5 1 2 1 | 6 1 1 3 | 12 11 | 1070 | 0.048219 |
| 2 1 5 1 | 1 1 1 3 | 14 11 | 1072 | 0.041010 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9572
Printed all single excitations greater than 0.196699
Printed all double excitations greater than 0.036186
*******************************************************************************
--------------------------
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 1.1028651567 30.0104875104
2 1.3133418105 35.7378486044
3 1.4402818810 39.1920636347
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -197.142697949068179
@@ 6 2 -196.932221295261712
@@ 6 3 -196.805281224751639
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 30.0105 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4842 %
Double Excitation Contribution (+/-): 0.1501 % / 0.3657 %
||T1||/||T2|| : 13.8877
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 | | 0.988257 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 6 3 3 1 | 18 9 | (-) 306 | -0.015206 |
| 6 1 1 1 | 1 2 2 3 | 3 12 | (+) 1084 | 0.015003 |
| 6 5 1 5 | 2 3 3 2 | 6 28 | (-) 1455 | -0.018948 |
| 5 5 2 5 | 2 3 1 2 | 8 28 | (+) 1457 | 0.014409 |
| 5 5 2 5 | 2 3 1 2 | 8 28 | (-) 1457 | -0.016646 |
| 8 5 3 5 | 1 2 1 2 | 13 27 | (-) 1439 | 0.014469 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9890
Printed all single excitations greater than 0.199484
Printed all double excitations greater than 0.014364
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 35.7378 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4574 %
Double Excitation Contribution (+/-): 0.1756 % / 0.3670 %
||T1||/||T2|| : 13.5383
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 | | 0.927244 |
| 5 2 | 1 1 | 7 | | 0.339527 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 2 1 1 3 | 2 5 | (-) 146 | -0.006577 |
| 5 2 1 1 | 6 1 2 3 | 12 5 | (+) 156 | 0.003228 |
| 5 2 1 1 | 1 1 3 3 | 13 5 | (-) 157 | -0.003127 |
| 5 2 1 1 | 6 2 2 3 | 12 6 | (-) 192 | 0.004680 |
| 1 2 5 1 | 3 1 1 3 | 25 5 | (-) 169 | 0.007404 |
| 3 2 7 1 | 2 1 1 3 | 36 5 | (+) 180 | 0.004273 |
| 5 1 1 2 | 5 3 1 1 | 5 9 | (-) 293 | -0.005929 |
| 5 1 1 2 | 6 3 1 1 | 6 9 | (-) 294 | -0.003113 |
| 6 1 2 2 | 1 3 1 1 | 19 9 | (-) 307 | -0.012074 |
| 1 1 5 2 | 2 3 2 1 | 29 9 | (-) 317 | 0.012612 |
| 1 1 5 2 | 3 3 2 1 | 30 9 | (+) 318 | -0.004947 |
| 1 1 5 2 | 3 3 2 1 | 30 9 | (-) 318 | -0.005536 |
| 1 4 5 3 | 4 1 1 1 | 26 12 | (-) 422 | 0.010030 |
| 3 4 7 3 | 1 1 1 1 | 35 12 | (-) 431 | 0.003610 |
| 3 4 7 3 | 2 1 1 1 | 36 12 | (-) 432 | -0.004416 |
| 5 6 1 5 | 4 2 2 1 | 10 14 | (-) 478 | -0.003622 |
| 3 6 7 5 | 2 1 1 1 | 36 13 | (+) 468 | 0.007170 |
| 3 6 7 5 | 2 1 1 1 | 36 13 | (-) 468 | 0.008231 |
| 5 5 1 6 | 2 3 1 1 | 2 19 | (-) 650 | -0.006095 |
| 5 5 1 6 | 4 3 1 1 | 4 19 | (-) 652 | -0.007239 |
| 5 5 1 6 | 5 3 1 1 | 5 19 | (-) 653 | 0.005327 |
| 5 5 1 6 | 2 3 2 1 | 8 19 | (-) 656 | -0.005327 |
| 5 5 1 6 | 1 3 3 1 | 13 19 | (-) 661 | 0.003281 |
| 5 5 1 6 | 2 3 3 1 | 14 19 | (+) 662 | 0.009003 |
| 5 5 1 6 | 2 3 3 1 | 14 19 | (-) 662 | 0.004008 |
| 5 5 1 6 | 3 3 3 1 | 15 19 | (+) 663 | -0.005732 |
| 5 5 1 6 | 3 3 3 1 | 15 19 | (-) 663 | -0.004148 |
| 5 5 1 6 | 4 3 3 1 | 16 19 | (-) 664 | 0.005383 |
| 5 5 1 6 | 3 6 1 1 | 3 22 | (+) 759 | -0.003973 |
| 5 5 1 6 | 3 6 1 1 | 3 22 | (-) 759 | 0.003780 |
| 5 5 1 6 | 2 6 2 1 | 8 22 | (+) 764 | 0.004199 |
| 5 5 1 6 | 5 6 2 1 | 11 22 | (+) 767 | 0.008358 |
| 5 5 1 6 | 5 6 2 1 | 11 22 | (-) 767 | 0.008605 |
| 6 5 2 6 | 1 3 1 1 | 19 19 | (-) 667 | -0.005383 |
| 7 5 3 6 | 2 5 1 1 | 22 21 | (-) 742 | 0.003565 |
| 7 5 3 6 | 1 6 1 1 | 21 22 | (-) 777 | -0.007229 |
| 7 5 3 6 | 2 6 1 1 | 22 22 | (-) 778 | 0.003523 |
| 1 5 5 6 | 4 2 1 1 | 26 18 | (-) 638 | -0.003659 |
| 1 5 5 6 | 5 2 1 1 | 27 18 | (+) 639 | -0.003768 |
| 1 5 5 6 | 5 3 1 1 | 27 19 | (+) 675 | 0.003468 |
| 1 5 5 6 | 1 5 1 1 | 23 21 | (+) 743 | 0.003653 |
| 1 5 5 6 | 1 5 1 1 | 23 21 | (-) 743 | -0.004862 |
| 1 5 5 6 | 2 5 1 1 | 24 21 | (-) 744 | -0.009090 |
| 1 5 5 6 | 3 5 1 1 | 25 21 | (+) 745 | 0.003534 |
| 1 5 5 6 | 3 5 1 1 | 25 21 | (-) 745 | -0.004024 |
| 1 5 5 6 | 1 5 2 1 | 28 21 | (-) 748 | 0.004208 |
| 2 5 6 6 | 1 5 1 1 | 33 21 | (-) 753 | -0.009281 |
| 2 5 6 6 | 2 5 1 1 | 34 21 | (-) 754 | 0.008169 |
| 2 5 6 6 | 2 6 1 1 | 34 22 | (+) 790 | -0.008818 |
| 2 5 6 6 | 2 6 1 1 | 34 22 | (-) 790 | -0.009515 |
| 3 5 7 6 | 1 5 1 1 | 35 21 | (-) 755 | -0.003466 |
| 3 5 7 6 | 2 5 1 1 | 36 21 | (-) 756 | -0.003209 |
| 5 8 1 7 | 1 1 2 1 | 7 23 | (-) 799 | -0.003831 |
| 5 8 1 7 | 2 1 2 1 | 8 23 | (-) 800 | 0.003813 |
| 7 8 3 7 | 1 1 1 1 | 21 23 | (+) 813 | 0.006490 |
| 7 8 3 7 | 1 1 1 1 | 21 23 | (-) 813 | 0.006603 |
| 1 8 5 7 | 4 1 2 1 | 31 23 | (-) 823 | -0.007542 |
| 1 8 5 7 | 5 1 2 1 | 32 23 | (-) 824 | 0.004089 |
| 6 1 1 1 | 2 1 3 3 | 6 11 | (-) 1064 | 0.004585 |
| 6 1 1 1 | 1 2 2 3 | 3 12 | (+) 1084 | -0.003429 |
| 6 1 1 1 | 2 2 2 3 | 4 12 | (+) 1085 | 0.011706 |
| 6 1 1 1 | 1 3 1 3 | 1 13 | (+) 1105 | 0.006922 |
| 5 1 2 1 | 6 1 1 3 | 12 11 | (+) 1070 | 0.003559 |
| 5 1 2 1 | 6 1 1 3 | 12 11 | (-) 1070 | -0.009980 |
| 5 1 2 1 | 5 3 1 3 | 11 13 | (+) 1115 | -0.003681 |
| 2 1 5 1 | 1 5 1 2 | 14 10 | (-) 1049 | 0.005814 |
| 2 1 5 1 | 2 5 1 2 | 15 10 | (+) 1050 | -0.005171 |
| 2 1 5 1 | 1 1 1 3 | 14 11 | (+) 1072 | 0.007260 |
| 2 1 5 1 | 1 1 1 3 | 14 11 | (-) 1072 | -0.007200 |
| 1 1 6 1 | 2 5 1 2 | 19 10 | (-) 1054 | 0.005654 |
| 1 1 6 1 | 4 5 1 2 | 21 10 | (-) 1056 | 0.004923 |
| 1 1 6 1 | 5 1 1 3 | 22 11 | (+) 1080 | -0.005667 |
| 1 1 6 1 | 5 1 1 3 | 22 11 | (-) 1080 | 0.003010 |
| 6 5 1 5 | 1 3 1 2 | 1 28 | (-) 1450 | -0.003033 |
| 6 5 1 5 | 2 4 1 2 | 2 29 | (-) 1474 | 0.011451 |
| 6 5 1 5 | 2 4 2 2 | 4 29 | (-) 1476 | 0.009802 |
| 5 5 2 5 | 2 2 1 2 | 8 27 | (-) 1434 | 0.004880 |
| 5 5 2 5 | 6 4 1 2 | 12 29 | (-) 1484 | 0.006851 |
| 5 5 2 5 | 4 5 1 2 | 10 30 | (-) 1505 | -0.003138 |
| 2 5 5 5 | 1 2 1 2 | 14 27 | (-) 1440 | 0.003029 |
| 2 5 5 5 | 1 2 2 2 | 16 27 | (-) 1442 | 0.003140 |
| 2 5 5 5 | 1 4 1 2 | 14 29 | (-) 1486 | -0.003612 |
| 1 5 6 5 | 3 6 1 1 | 20 25 | (-) 1400 | 0.004065 |
| 1 5 6 5 | 3 3 1 2 | 20 28 | (+) 1469 | -0.006865 |
| 1 5 6 5 | 3 3 1 2 | 20 28 | (-) 1469 | 0.006498 |
| 1 5 6 5 | 1 4 1 2 | 18 29 | (-) 1490 | -0.014730 |
| 1 5 6 5 | 3 4 1 2 | 20 29 | (+) 1492 | 0.010809 |
| 1 5 6 5 | 3 4 1 2 | 20 29 | (-) 1492 | -0.012150 |
| 4 5 7 5 | 1 2 1 2 | 23 27 | (-) 1449 | 0.004117 |
| 4 7 7 7 | 1 1 1 1 | 23 34 | (-) 1610 | 0.003138 |
| 7 3 1 2 | 1 2 2 1 | 3 5 | (+) 1728 | 0.005129 |
| 5 3 3 2 | 2 2 1 1 | 9 5 | (+) 1734 | -0.003679 |
| 1 3 7 2 | 4 2 1 1 | 22 5 | (+) 1747 | 0.005180 |
| 4 7 6 6 | 1 1 1 1 | 18 10 | (+) 1858 | 0.003815 |
| 1 7 7 6 | 2 1 1 1 | 20 10 | (+) 1860 | 0.004009 |
| 3 6 5 7 | 2 1 2 1 | 17 12 | (-) 1903 | 0.002956 |
| 3 7 6 5 | 2 1 1 2 | 11 15 | (+) 2125 | -0.003468 |
| 7 8 2 6 | 2 1 1 1 | 5 17 | (-) 2145 | 0.004492 |
| 6 8 3 6 | 1 1 1 1 | 6 17 | (-) 2146 | 0.004754 |
| 6 8 3 6 | 2 1 1 1 | 7 17 | (+) 2147 | 0.004355 |
| 6 8 3 6 | 2 1 1 1 | 7 17 | (-) 2147 | -0.004805 |
| 4 8 5 6 | 1 1 1 1 | 8 17 | (+) 2148 | 0.006463 |
| 4 8 5 6 | 1 1 2 1 | 9 17 | (+) 2149 | -0.004290 |
| 4 8 5 6 | 1 1 2 1 | 9 17 | (-) 2149 | 0.004937 |
| 8 5 1 7 | 1 1 3 1 | 3 18 | (-) 2156 | 0.003963 |
| 8 5 1 7 | 1 2 1 1 | 1 19 | (+) 2167 | 0.003971 |
| 8 5 1 7 | 1 3 2 1 | 2 20 | (+) 2181 | 0.007355 |
| 8 5 1 7 | 1 3 3 1 | 3 20 | (+) 2182 | -0.003617 |
| 7 5 2 7 | 1 1 1 1 | 4 18 | (+) 2157 | 0.008227 |
| 7 5 2 7 | 1 1 1 1 | 4 18 | (-) 2157 | -0.005787 |
| 7 5 2 7 | 2 1 1 1 | 5 18 | (+) 2158 | -0.008791 |
| 7 5 2 7 | 2 1 1 1 | 5 18 | (-) 2158 | 0.004919 |
| 6 5 3 7 | 1 1 1 1 | 6 18 | (+) 2159 | 0.003487 |
| 6 5 3 7 | 2 1 1 1 | 7 18 | (+) 2160 | -0.003973 |
| 6 5 3 7 | 2 1 1 1 | 7 18 | (-) 2160 | 0.004534 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9897
Printed all single excitations greater than 0.199457
Printed all double excitations greater than 0.002947
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 39.1921 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9021 %
Double Excitation Contribution (+/-): 0.3520 % / 0.7459 %
||T1||/||T2|| : 9.4911
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 | | -0.328319 |
| 5 2 | 1 1 | 7 | | 0.909314 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 6 3 1 1 | 6 9 | (+) 294 | 0.027160 |
| 1 1 5 2 | 1 3 2 1 | 28 9 | (-) 316 | -0.026791 |
| 2 5 6 6 | 1 5 1 1 | 33 21 | (-) 753 | -0.024070 |
| 5 8 1 7 | 1 1 2 1 | 7 23 | (-) 799 | -0.021496 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9681
Printed all single excitations greater than 0.198899
Printed all double excitations greater than 0.020956
*******************************************************************************
--------------------------
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 1.1121281825 30.2625472636
2 1.3738685187 37.3848641154
3 1.4711098839 40.0309362670
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -197.133434923298012
@@ 7 2 -196.871694587090644
@@ 7 3 -196.774453221813843
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 30.2625 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2751 %
Double Excitation Contribution : 1.7249 %
||T1||/||T2|| : 7.5482
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 | | 0.982389 |
+-----------------------------------------------------------------------------+
| 6 1 2 3 | 1 2 1 1 | 19 9 | 307 | -0.030642 |
| 2 5 6 7 | 2 5 1 1 | 34 22 | 790 | -0.034103 |
| 7 5 1 5 | 2 4 2 2 | 4 29 | 1775 | -0.029041 |
| 4 5 6 5 | 1 4 1 2 | 18 29 | 1789 | 0.033167 |
| 1 5 7 5 | 2 4 1 2 | 20 29 | 1791 | 0.040666 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.198268
Printed all double excitations greater than 0.026267
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 37.3849 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2749 %
Double Excitation Contribution : 1.7251 %
||T1||/||T2|| : 7.5477
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 | | 0.963355 |
| 5 3 | 1 1 | 8 | | 0.213133 |
+-----------------------------------------------------------------------------+
| 6 1 2 3 | 2 2 1 1 | 20 9 | 308 | -0.026964 |
| 1 1 5 3 | 3 2 2 1 | 30 9 | 318 | 0.027020 |
| 3 5 7 7 | 1 5 1 1 | 35 22 | 791 | -0.029786 |
| 5 5 3 5 | 2 6 1 2 | 9 31 | 1826 | 0.032025 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9884
Printed all single excitations greater than 0.198267
Printed all double excitations greater than 0.026269
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 40.0309 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7265 %
Double Excitation Contribution : 3.2735 %
||T1||/||T2|| : 5.4358
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 | | 0.949239 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 6 1 2 3 | 12 5 | 156 | -0.037611 |
| 1 1 5 3 | 2 2 2 1 | 29 9 | 317 | -0.052855 |
| 5 5 1 7 | 2 6 2 1 | 8 23 | 800 | -0.054788 |
| 2 5 6 7 | 2 4 1 1 | 34 21 | 754 | -0.044999 |
| 7 1 1 1 | 1 3 1 3 | 1 13 | 1404 | 0.041010 |
| 7 1 1 1 | 1 3 2 3 | 3 13 | 1406 | 0.048219 |
| 4 1 6 1 | 1 2 1 3 | 18 12 | 1398 | -0.044557 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9572
Printed all single excitations greater than 0.196699
Printed all double excitations greater than 0.036186
*******************************************************************************
--------------------------
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 1.1028651567 30.0104875104
2 1.3133418105 35.7378486044
3 1.4402818810 39.1920636347
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -197.142697949068179
@@ 7 2 -196.932221295261712
@@ 7 3 -196.805281224751639
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 30.0105 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4842 %
Double Excitation Contribution (+/-): 0.1501 % / 0.3657 %
||T1||/||T2|| : 13.8877
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 | | 0.988257 |
+-----------------------------------------------------------------------------+
| 6 1 2 3 | 1 2 1 1 | 19 9 | (-) 307 | -0.015206 |
| 6 7 1 6 | 1 2 2 1 | 3 11 | (+) 1061 | -0.014409 |
| 3 1 5 1 | 2 3 1 3 | 15 13 | (+) 1418 | 0.015003 |
| 7 5 1 5 | 2 4 2 2 | 4 29 | (-) 1775 | 0.014469 |
| 4 5 6 5 | 1 4 1 2 | 18 29 | (-) 1789 | -0.016646 |
| 1 5 7 5 | 2 4 1 2 | 20 29 | (-) 1791 | -0.018948 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9890
Printed all single excitations greater than 0.199484
Printed all double excitations greater than 0.014364
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 35.7378 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4574 %
Double Excitation Contribution (+/-): 0.1756 % / 0.3670 %
||T1||/||T2|| : 13.5383
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 | | 0.927244 |
| 5 3 | 1 1 | 8 | | 0.339527 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 3 1 1 3 | 3 5 | (-) 147 | -0.006577 |
| 5 3 1 1 | 1 1 3 3 | 13 5 | (+) 157 | 0.003228 |
| 5 3 1 1 | 2 1 3 3 | 14 5 | (-) 158 | -0.003127 |
| 5 3 1 1 | 1 2 1 3 | 1 6 | (+) 181 | 0.004273 |
| 5 3 1 1 | 1 2 3 3 | 13 6 | (-) 193 | 0.004680 |
| 1 3 5 1 | 4 1 1 3 | 26 5 | (-) 170 | 0.007404 |
| 5 1 1 3 | 6 2 1 1 | 6 9 | (-) 294 | -0.005929 |
| 5 1 1 3 | 1 2 2 1 | 7 9 | (-) 295 | -0.003113 |
| 6 1 2 3 | 2 2 1 1 | 20 9 | (-) 308 | -0.012074 |
| 1 1 5 3 | 3 2 2 1 | 30 9 | (-) 318 | 0.012612 |
| 1 1 5 3 | 4 2 2 1 | 31 9 | (+) 319 | -0.004947 |
| 1 1 5 3 | 4 2 2 1 | 31 9 | (-) 319 | -0.005536 |
| 1 1 5 3 | 5 5 1 1 | 27 12 | (-) 423 | 0.008231 |
| 5 7 1 5 | 1 1 1 1 | 1 13 | (-) 433 | -0.003622 |
| 5 7 1 5 | 1 2 1 1 | 1 14 | (-) 469 | 0.010030 |
| 5 7 1 5 | 4 2 2 1 | 10 14 | (-) 478 | 0.003610 |
| 5 7 1 5 | 5 2 2 1 | 11 14 | (-) 479 | -0.004416 |
| 5 5 1 7 | 2 2 1 1 | 2 19 | (-) 650 | -0.006095 |
| 5 5 1 7 | 3 2 1 1 | 3 19 | (-) 651 | -0.005327 |
| 5 5 1 7 | 5 2 1 1 | 5 19 | (-) 653 | -0.007239 |
| 5 5 1 7 | 6 2 1 1 | 6 19 | (-) 654 | -0.005327 |
| 5 5 1 7 | 1 2 3 1 | 13 19 | (-) 661 | -0.005383 |
| 5 5 1 7 | 2 2 3 1 | 14 19 | (-) 662 | 0.003281 |
| 5 5 1 7 | 3 2 3 1 | 15 19 | (+) 663 | 0.009003 |
| 5 5 1 7 | 3 2 3 1 | 15 19 | (-) 663 | 0.004008 |
| 5 5 1 7 | 4 2 3 1 | 16 19 | (+) 664 | -0.005732 |
| 5 5 1 7 | 4 2 3 1 | 16 19 | (-) 664 | -0.004148 |
| 5 5 1 7 | 5 2 3 1 | 17 19 | (-) 665 | -0.005383 |
| 5 5 1 7 | 1 5 1 1 | 1 22 | (+) 757 | -0.003973 |
| 5 5 1 7 | 6 5 2 1 | 12 22 | (+) 768 | 0.006490 |
| 5 5 1 7 | 6 5 2 1 | 12 22 | (-) 768 | 0.006603 |
| 5 5 1 7 | 1 6 2 1 | 7 23 | (-) 799 | 0.003780 |
| 5 5 1 7 | 2 6 2 1 | 8 23 | (-) 800 | -0.009281 |
| 5 5 1 7 | 3 6 2 1 | 9 23 | (-) 801 | 0.008169 |
| 5 5 1 7 | 4 6 2 1 | 10 23 | (-) 802 | -0.003466 |
| 5 5 1 7 | 5 6 2 1 | 11 23 | (-) 803 | 0.003209 |
| 5 5 1 7 | 6 6 3 1 | 18 23 | (+) 810 | 0.004199 |
| 7 5 3 7 | 2 5 1 1 | 22 22 | (+) 778 | -0.007355 |
| 7 5 3 7 | 2 5 1 1 | 22 22 | (-) 778 | -0.007542 |
| 7 5 3 7 | 2 6 1 1 | 22 23 | (+) 814 | 0.008358 |
| 7 5 3 7 | 2 6 1 1 | 22 23 | (-) 814 | 0.008605 |
| 1 5 5 7 | 5 1 1 1 | 27 18 | (-) 639 | -0.003659 |
| 1 5 5 7 | 1 1 2 1 | 28 18 | (+) 640 | -0.003768 |
| 1 5 5 7 | 1 2 2 1 | 28 19 | (+) 676 | -0.003468 |
| 1 5 5 7 | 3 4 1 1 | 25 21 | (+) 745 | -0.008818 |
| 1 5 5 7 | 3 4 1 1 | 25 21 | (-) 745 | -0.009515 |
| 1 5 5 7 | 1 5 1 1 | 23 22 | (+) 779 | 0.003617 |
| 1 5 5 7 | 1 5 1 1 | 23 22 | (-) 779 | 0.004089 |
| 1 5 5 7 | 5 5 2 1 | 32 22 | (-) 788 | 0.003565 |
| 1 5 5 7 | 5 6 2 1 | 32 23 | (-) 824 | -0.007229 |
| 2 5 6 7 | 2 4 1 1 | 34 21 | (+) 754 | -0.008227 |
| 2 5 6 7 | 2 4 1 1 | 34 21 | (-) 754 | -0.003831 |
| 2 5 6 7 | 1 5 1 1 | 33 22 | (-) 789 | 0.004208 |
| 2 5 6 7 | 2 5 1 1 | 34 22 | (+) 790 | 0.003653 |
| 2 5 6 7 | 2 5 1 1 | 34 22 | (-) 790 | -0.004862 |
| 2 5 6 7 | 1 6 1 1 | 33 23 | (-) 825 | 0.003523 |
| 3 5 7 7 | 1 4 1 1 | 35 21 | (+) 755 | 0.008791 |
| 3 5 7 7 | 1 4 1 1 | 35 21 | (-) 755 | 0.003813 |
| 3 5 7 7 | 2 4 1 1 | 36 21 | (+) 756 | -0.003487 |
| 3 5 7 7 | 1 5 1 1 | 35 22 | (-) 791 | -0.009090 |
| 3 5 7 7 | 2 5 1 1 | 36 22 | (+) 792 | -0.003534 |
| 3 5 7 7 | 2 5 1 1 | 36 22 | (-) 792 | 0.004024 |
| 5 3 2 2 | 5 2 1 1 | 11 5 | (+) 931 | 0.005180 |
| 1 3 6 2 | 4 1 1 1 | 21 4 | (+) 918 | -0.003679 |
| 2 7 5 6 | 1 2 2 1 | 16 11 | (+) 1074 | -0.010809 |
| 6 6 1 7 | 2 1 3 1 | 6 12 | (-) 1087 | -0.002956 |
| 2 6 5 7 | 1 2 1 1 | 14 13 | (+) 1118 | 0.004009 |
| 2 6 5 7 | 1 2 2 1 | 16 13 | (+) 1120 | 0.003815 |
| 7 1 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | 0.005814 |
| 7 1 1 1 | 2 2 2 3 | 4 12 | (+) 1384 | -0.005171 |
| 7 1 1 1 | 1 3 1 3 | 1 13 | (+) 1404 | 0.007260 |
| 7 1 1 1 | 1 3 1 3 | 1 13 | (-) 1404 | -0.007200 |
| 7 1 1 1 | 1 3 2 3 | 3 13 | (+) 1406 | 0.003559 |
| 7 1 1 1 | 1 3 2 3 | 3 13 | (-) 1406 | -0.009980 |
| 5 1 3 1 | 1 2 1 3 | 8 12 | (+) 1388 | -0.005129 |
| 5 1 3 1 | 1 2 1 3 | 8 12 | (-) 1388 | 0.004923 |
| 5 1 3 1 | 3 2 1 3 | 10 12 | (-) 1390 | 0.005654 |
| 5 1 3 1 | 4 3 1 3 | 11 13 | (+) 1414 | -0.005667 |
| 5 1 3 1 | 4 3 1 3 | 11 13 | (-) 1414 | 0.003010 |
| 3 1 5 1 | 2 3 1 3 | 15 13 | (+) 1418 | -0.003429 |
| 3 1 5 1 | 1 3 2 3 | 16 13 | (+) 1419 | 0.011706 |
| 3 1 5 1 | 2 4 1 3 | 15 14 | (+) 1441 | 0.006922 |
| 4 1 6 1 | 1 2 1 3 | 18 12 | (-) 1398 | 0.004585 |
| 1 1 7 1 | 5 4 1 3 | 23 14 | (+) 1449 | -0.003681 |
| 7 5 1 5 | 1 4 2 2 | 3 29 | (-) 1774 | 0.003140 |
| 7 5 1 5 | 1 4 3 2 | 5 29 | (-) 1776 | 0.003029 |
| 7 5 1 5 | 1 6 1 2 | 1 31 | (-) 1818 | 0.006851 |
| 7 5 1 5 | 1 6 2 2 | 3 31 | (-) 1820 | -0.003612 |
| 8 5 2 5 | 1 6 1 2 | 7 31 | (-) 1824 | -0.012150 |
| 5 5 3 5 | 2 2 1 2 | 9 27 | (-) 1734 | 0.003138 |
| 5 5 3 5 | 5 4 1 2 | 12 29 | (-) 1783 | 0.004117 |
| 5 5 3 5 | 6 4 1 2 | 13 29 | (-) 1784 | -0.003033 |
| 5 5 3 5 | 2 5 1 2 | 9 30 | (+) 1803 | -0.006865 |
| 5 5 3 5 | 2 5 1 2 | 9 30 | (-) 1803 | 0.006498 |
| 5 5 3 5 | 2 6 1 2 | 9 31 | (-) 1826 | -0.014730 |
| 3 5 5 5 | 1 5 1 2 | 14 30 | (-) 1808 | 0.009802 |
| 3 5 5 5 | 1 5 2 2 | 16 30 | (-) 1810 | 0.011451 |
| 1 5 7 5 | 2 6 1 1 | 20 25 | (-) 1699 | 0.004065 |
| 1 5 7 5 | 2 3 1 2 | 20 28 | (-) 1768 | 0.004880 |
| 1 5 7 5 | 4 6 1 2 | 22 31 | (-) 1839 | 0.003138 |
| 6 1 3 2 | 1 4 1 1 | 6 10 | (+) 2055 | -0.007170 |
| 3 6 6 5 | 1 1 1 2 | 10 15 | (+) 2124 | -0.003468 |
| 8 5 1 6 | 1 5 1 1 | 1 21 | (+) 2193 | 0.006463 |
| 8 5 1 6 | 1 5 2 1 | 2 21 | (+) 2194 | 0.004290 |
| 8 5 1 6 | 1 5 2 1 | 2 21 | (-) 2194 | -0.004937 |
| 8 5 1 6 | 1 6 3 1 | 3 22 | (-) 2208 | 0.003963 |
| 7 5 2 6 | 2 5 1 1 | 5 21 | (-) 2197 | 0.004754 |
| 4 5 5 6 | 1 2 2 1 | 9 18 | (+) 2162 | 0.003973 |
| 4 5 5 6 | 1 6 1 1 | 8 22 | (+) 2213 | 0.003971 |
| 3 5 6 6 | 1 5 1 1 | 10 21 | (-) 2202 | -0.005787 |
| 3 5 6 6 | 2 5 1 1 | 11 21 | (-) 2203 | 0.004919 |
| 2 5 7 6 | 1 4 1 1 | 12 20 | (-) 2191 | 0.004492 |
| 2 5 7 6 | 2 4 1 1 | 13 20 | (+) 2192 | 0.004355 |
| 2 5 7 6 | 2 4 1 1 | 13 20 | (-) 2192 | -0.004805 |
| 2 5 7 6 | 2 5 1 1 | 13 21 | (-) 2205 | -0.004534 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9897
Printed all single excitations greater than 0.199457
Printed all double excitations greater than 0.002947
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 39.1921 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9021 %
Double Excitation Contribution (+/-): 0.3520 % / 0.7459 %
||T1||/||T2|| : 9.4911
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 | | -0.328319 |
| 5 3 | 1 1 | 8 | | 0.909314 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 1 2 2 1 | 7 9 | (+) 295 | 0.027160 |
| 1 1 5 3 | 2 2 2 1 | 29 9 | (-) 317 | -0.026791 |
| 5 5 1 7 | 2 6 2 1 | 8 23 | (-) 800 | -0.024070 |
| 2 5 6 7 | 2 4 1 1 | 34 21 | (-) 754 | -0.021496 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9681
Printed all single excitations greater than 0.198899
Printed all double excitations greater than 0.020956
*******************************************************************************
--------------------------
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. 12
Start vector guessed from diagonal
... selected element no. 10
Start vector guessed from diagonal
... selected element no. 6
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.1412917503 31.0561283123
2 1.1433699071 31.1126778360
3 2.0693186295 56.3090242800
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -197.104271355482808
@@ 8 2 -197.102193198662746
@@ 8 3 -196.176244476260649
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 31.0561 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6414 %
Double Excitation Contribution : 1.3586 %
||T1||/||T2|| : 8.5207
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 | | 0.700666 |
| 3 6 | 1 1 | 10 | | -0.700648 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 4 1 2 3 | 10 3 | 82 | 0.010895 |
| 5 4 1 1 | 6 1 2 3 | 12 3 | 84 | -0.010896 |
| 5 4 1 1 | 4 1 3 3 | 16 3 | 88 | 0.007177 |
| 5 4 1 1 | 6 1 3 3 | 18 3 | 90 | -0.007177 |
| 1 4 5 1 | 1 1 1 3 | 23 3 | 95 | -0.012256 |
| 1 4 5 1 | 3 1 1 3 | 25 3 | 97 | 0.012257 |
| 1 4 5 1 | 2 1 2 3 | 29 3 | 101 | -0.008661 |
| 1 4 5 1 | 4 1 2 3 | 31 3 | 103 | 0.008662 |
| 3 4 7 1 | 2 1 1 3 | 36 3 | 108 | -0.007765 |
| 5 3 1 2 | 2 1 1 1 | 2 4 | 110 | 0.007765 |
| 5 3 1 2 | 6 1 1 1 | 6 4 | 114 | -0.004821 |
| 5 3 1 2 | 2 1 2 1 | 8 4 | 116 | 0.004821 |
| 7 3 3 2 | 2 2 1 1 | 22 5 | 166 | -0.005124 |
| 1 3 5 2 | 2 2 1 1 | 24 5 | 168 | 0.005124 |
| 1 3 5 2 | 2 2 2 1 | 29 5 | 173 | 0.021520 |
| 1 3 5 2 | 4 2 2 1 | 31 5 | 175 | -0.021521 |
| 3 3 7 2 | 1 2 1 1 | 35 5 | 179 | 0.015240 |
| 5 2 1 3 | 1 1 1 1 | 1 6 | 181 | -0.015240 |
| 7 2 3 3 | 2 2 1 1 | 22 7 | 238 | -0.016515 |
| 1 2 5 3 | 2 2 1 1 | 24 7 | 240 | 0.013642 |
| 1 2 5 3 | 1 2 2 1 | 28 7 | 244 | -0.008551 |
| 1 2 5 3 | 3 2 2 1 | 30 7 | 246 | 0.009614 |
| 5 8 1 5 | 6 1 2 1 | 12 8 | 264 | -0.013642 |
| 5 8 1 5 | 2 1 3 1 | 14 8 | 266 | 0.016516 |
| 5 8 1 5 | 6 1 3 1 | 18 8 | 270 | -0.009614 |
| 6 8 2 5 | 2 1 1 1 | 20 8 | 272 | 0.008552 |
| 5 7 1 6 | 2 2 2 1 | 8 11 | 368 | 0.013843 |
| 5 7 1 6 | 4 2 2 1 | 10 11 | 370 | -0.013844 |
| 5 7 1 6 | 2 2 3 1 | 14 11 | 374 | 0.007989 |
| 5 7 1 6 | 4 2 3 1 | 16 11 | 376 | -0.007990 |
| 5 6 1 7 | 1 2 1 1 | 1 13 | 433 | -0.014800 |
| 5 6 1 7 | 3 2 1 1 | 3 13 | 435 | 0.012419 |
| 5 6 1 7 | 1 2 2 1 | 7 13 | 439 | -0.009360 |
| 5 6 1 7 | 3 2 2 1 | 9 13 | 441 | 0.010485 |
| 5 6 1 7 | 6 2 2 1 | 12 13 | 444 | -0.005307 |
| 5 6 1 7 | 2 2 3 1 | 14 13 | 446 | 0.016361 |
| 5 6 1 7 | 4 2 3 1 | 16 13 | 448 | -0.017820 |
| 6 6 2 7 | 1 2 1 1 | 19 13 | 451 | -0.005968 |
| 6 6 2 7 | 2 2 1 1 | 20 13 | 452 | 0.008412 |
| 7 6 3 7 | 2 1 1 1 | 22 12 | 418 | 0.005307 |
| 7 6 3 7 | 2 2 1 1 | 22 13 | 454 | -0.011892 |
| 1 6 5 7 | 2 1 1 1 | 24 12 | 420 | 0.017820 |
| 1 6 5 7 | 4 1 1 1 | 26 12 | 422 | -0.016362 |
| 1 6 5 7 | 2 1 2 1 | 29 12 | 425 | 0.005968 |
| 1 6 5 7 | 3 1 2 1 | 30 12 | 426 | 0.011892 |
| 1 6 5 7 | 5 1 2 1 | 32 12 | 428 | -0.008412 |
| 1 6 5 7 | 5 2 1 1 | 27 13 | 459 | -0.012418 |
| 1 6 5 7 | 2 2 2 1 | 29 13 | 461 | 0.014801 |
| 2 6 6 7 | 1 2 1 1 | 33 13 | 465 | -0.010485 |
| 3 6 7 7 | 1 2 1 1 | 35 13 | 467 | 0.009361 |
| 6 7 1 5 | 2 2 3 2 | 6 16 | 819 | 0.009870 |
| 5 7 2 5 | 1 2 1 2 | 7 16 | 820 | 0.008965 |
| 5 7 2 5 | 2 2 1 2 | 8 16 | 821 | -0.004745 |
| 5 7 2 5 | 4 2 1 2 | 10 16 | 823 | 0.008965 |
| 2 7 5 5 | 2 2 2 2 | 17 16 | 830 | 0.009939 |
| 1 7 6 5 | 1 2 1 2 | 18 16 | 831 | -0.007753 |
| 1 7 6 5 | 4 2 1 2 | 21 16 | 834 | 0.009939 |
| 6 8 1 6 | 1 1 3 1 | 5 17 | 841 | -0.006352 |
| 6 5 1 7 | 1 2 3 1 | 5 19 | 887 | 0.006371 |
| 6 5 1 7 | 2 2 3 1 | 6 19 | 888 | 0.006235 |
| 6 5 1 7 | 1 3 2 1 | 3 20 | 908 | 0.005902 |
| 6 5 1 7 | 1 3 3 1 | 5 20 | 910 | 0.005533 |
| 6 5 1 7 | 1 6 2 1 | 3 23 | 977 | -0.005902 |
| 6 5 1 7 | 1 6 3 1 | 5 23 | 979 | -0.005533 |
| 5 5 2 7 | 1 2 1 1 | 7 19 | 889 | 0.006992 |
| 5 5 2 7 | 2 2 1 1 | 8 19 | 890 | -0.006364 |
| 5 5 2 7 | 4 2 1 1 | 10 19 | 892 | 0.006992 |
| 2 5 5 7 | 2 2 2 1 | 17 19 | 899 | 0.007566 |
| 1 5 6 7 | 1 2 1 1 | 18 19 | 900 | -0.004948 |
| 1 5 6 7 | 2 2 1 1 | 19 19 | 901 | 0.005152 |
| 1 5 6 7 | 4 2 1 1 | 21 19 | 903 | 0.007566 |
| 1 5 6 7 | 3 3 1 1 | 20 20 | 925 | -0.005359 |
| 1 5 6 7 | 3 6 1 1 | 20 23 | 994 | 0.005359 |
| 7 6 1 5 | 2 2 3 2 | 6 16 | 1348 | -0.009870 |
| 8 6 2 5 | 1 2 1 2 | 7 16 | 1349 | 0.004745 |
| 5 6 3 5 | 2 2 1 2 | 9 16 | 1351 | 0.008965 |
| 5 6 3 5 | 5 2 1 2 | 12 16 | 1354 | -0.008965 |
| 3 6 5 5 | 2 2 2 2 | 17 16 | 1359 | 0.007753 |
| 1 6 7 5 | 2 2 1 2 | 20 16 | 1362 | 0.009939 |
| 1 6 7 5 | 5 2 1 2 | 23 16 | 1365 | -0.009939 |
| 7 5 1 6 | 1 1 3 1 | 5 17 | 1370 | 0.006352 |
| 7 5 1 6 | 1 2 2 1 | 3 18 | 1391 | 0.005902 |
| 7 5 1 6 | 1 2 3 1 | 5 18 | 1393 | 0.005533 |
| 7 5 1 6 | 1 4 3 1 | 5 20 | 1439 | -0.006371 |
| 7 5 1 6 | 2 4 3 1 | 6 20 | 1440 | -0.006235 |
| 7 5 1 6 | 1 5 2 1 | 3 21 | 1460 | 0.005902 |
| 7 5 1 6 | 1 5 3 1 | 5 21 | 1462 | 0.005533 |
| 8 5 2 6 | 1 4 1 1 | 7 20 | 1441 | 0.006364 |
| 5 5 3 6 | 2 4 1 1 | 9 20 | 1443 | 0.006992 |
| 5 5 3 6 | 5 4 1 1 | 12 20 | 1446 | -0.006992 |
| 3 5 5 6 | 2 4 2 1 | 17 20 | 1451 | 0.004949 |
| 4 5 6 6 | 1 4 1 1 | 18 20 | 1452 | -0.005152 |
| 1 5 7 6 | 1 2 1 1 | 19 18 | 1407 | -0.005358 |
| 1 5 7 6 | 2 4 1 1 | 20 20 | 1454 | 0.007566 |
| 1 5 7 6 | 5 4 1 1 | 23 20 | 1457 | -0.007566 |
| 1 5 7 6 | 1 5 1 1 | 19 21 | 1476 | -0.005359 |
| 8 5 1 5 | 1 1 2 2 | 2 26 | 1853 | 0.011360 |
| 8 5 1 5 | 1 2 3 2 | 3 27 | 1867 | 0.007339 |
| 8 5 1 5 | 1 6 3 2 | 3 31 | 1919 | 0.005307 |
| 7 5 2 5 | 1 2 1 2 | 4 27 | 1868 | 0.005872 |
| 7 5 2 5 | 2 2 1 2 | 5 27 | 1869 | -0.005305 |
| 6 5 3 5 | 1 1 1 2 | 6 26 | 1857 | 0.012831 |
| 6 5 3 5 | 1 2 1 2 | 6 27 | 1870 | 0.005968 |
| 6 5 3 5 | 2 6 1 2 | 7 31 | 1923 | -0.011360 |
| 4 5 5 5 | 1 1 1 2 | 8 26 | 1859 | 0.014290 |
| 4 5 5 5 | 1 2 2 2 | 9 27 | 1873 | -0.018710 |
| 3 5 6 5 | 2 6 1 1 | 11 25 | 1849 | 0.005307 |
| 3 5 6 5 | 2 2 1 2 | 11 27 | 1875 | -0.015230 |
| 3 5 6 5 | 2 6 1 2 | 11 31 | 1927 | -0.014290 |
| 2 5 7 5 | 2 6 1 2 | 13 31 | 1929 | -0.012832 |
| 8 6 1 6 | 1 2 1 1 | 1 33 | 1943 | 0.015231 |
| 8 6 1 6 | 1 2 3 1 | 3 33 | 1945 | 0.018711 |
| 4 6 5 6 | 1 1 1 1 | 8 32 | 1937 | -0.007339 |
| 4 6 5 6 | 1 1 2 1 | 9 32 | 1938 | -0.005872 |
| 3 6 6 6 | 1 1 1 1 | 10 32 | 1939 | 0.005305 |
| 3 6 6 6 | 2 1 1 1 | 11 32 | 1940 | 0.005968 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9968
Printed all single excitations greater than 0.198637
Printed all double excitations greater than 0.004662
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 31.1127 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6095 %
Double Excitation Contribution : 1.3905 %
||T1||/||T2|| : 8.4211
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 | | 0.700917 |
| 3 6 | 1 1 | 10 | | 0.700940 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 4 1 2 3 | 10 3 | 82 | -0.010971 |
| 5 4 1 1 | 6 1 2 3 | 12 3 | 84 | -0.010970 |
| 5 4 1 1 | 4 1 3 3 | 16 3 | 88 | -0.007290 |
| 5 4 1 1 | 6 1 3 3 | 18 3 | 90 | -0.007290 |
| 1 4 5 1 | 1 1 1 3 | 23 3 | 95 | 0.012347 |
| 1 4 5 1 | 3 1 1 3 | 25 3 | 97 | 0.012346 |
| 1 4 5 1 | 2 1 2 3 | 29 3 | 101 | 0.008789 |
| 1 4 5 1 | 4 1 2 3 | 31 3 | 103 | 0.008789 |
| 3 4 7 1 | 2 1 1 3 | 36 3 | 108 | 0.007818 |
| 5 3 1 2 | 2 1 1 1 | 2 4 | 110 | 0.007817 |
| 5 3 1 2 | 6 1 1 1 | 6 4 | 114 | 0.004898 |
| 5 3 1 2 | 2 1 2 1 | 8 4 | 116 | 0.004898 |
| 7 3 3 2 | 2 2 1 1 | 22 5 | 166 | 0.005162 |
| 1 3 5 2 | 2 2 1 1 | 24 5 | 168 | 0.005162 |
| 1 3 5 2 | 2 2 2 1 | 29 5 | 173 | -0.021672 |
| 1 3 5 2 | 4 2 2 1 | 31 5 | 175 | -0.021671 |
| 3 3 7 2 | 1 2 1 1 | 35 5 | 179 | -0.015465 |
| 5 2 1 3 | 1 1 1 1 | 1 6 | 181 | -0.015465 |
| 7 2 3 3 | 2 2 1 1 | 22 7 | 238 | 0.016742 |
| 1 2 5 3 | 2 2 1 1 | 24 7 | 240 | 0.013719 |
| 1 2 5 3 | 1 2 2 1 | 28 7 | 244 | 0.008508 |
| 1 2 5 3 | 3 2 2 1 | 30 7 | 246 | 0.009783 |
| 5 8 1 5 | 6 1 2 1 | 12 8 | 264 | 0.013719 |
| 5 8 1 5 | 2 1 3 1 | 14 8 | 266 | 0.016742 |
| 5 8 1 5 | 6 1 3 1 | 18 8 | 270 | 0.009783 |
| 6 8 2 5 | 2 1 1 1 | 20 8 | 272 | 0.008508 |
| 5 7 1 6 | 2 2 2 1 | 8 11 | 368 | -0.013928 |
| 5 7 1 6 | 4 2 2 1 | 10 11 | 370 | -0.013928 |
| 5 7 1 6 | 2 2 3 1 | 14 11 | 374 | -0.008127 |
| 5 7 1 6 | 4 2 3 1 | 16 11 | 376 | -0.008127 |
| 5 6 1 7 | 1 2 1 1 | 1 13 | 433 | 0.014895 |
| 5 6 1 7 | 3 2 1 1 | 3 13 | 435 | 0.012598 |
| 5 6 1 7 | 1 2 2 1 | 7 13 | 439 | 0.009507 |
| 5 6 1 7 | 3 2 2 1 | 9 13 | 441 | 0.011046 |
| 5 6 1 7 | 2 2 3 1 | 14 13 | 446 | -0.017463 |
| 5 6 1 7 | 4 2 3 1 | 16 13 | 448 | -0.020632 |
| 6 6 2 7 | 2 2 1 1 | 20 13 | 452 | -0.008834 |
| 7 6 3 7 | 2 2 1 1 | 22 13 | 454 | -0.007795 |
| 1 6 5 7 | 2 1 1 1 | 24 12 | 420 | -0.020633 |
| 1 6 5 7 | 4 1 1 1 | 26 12 | 422 | -0.017463 |
| 1 6 5 7 | 3 1 2 1 | 30 12 | 426 | -0.007795 |
| 1 6 5 7 | 5 1 2 1 | 32 12 | 428 | -0.008834 |
| 1 6 5 7 | 5 2 1 1 | 27 13 | 459 | 0.012598 |
| 1 6 5 7 | 2 2 2 1 | 29 13 | 461 | 0.014894 |
| 2 6 6 7 | 1 2 1 1 | 33 13 | 465 | 0.011047 |
| 3 6 7 7 | 1 2 1 1 | 35 13 | 467 | 0.009506 |
| 6 7 1 5 | 1 2 2 2 | 3 16 | 816 | -0.004998 |
| 6 7 1 5 | 2 2 3 2 | 6 16 | 819 | 0.009880 |
| 5 7 2 5 | 1 2 1 2 | 7 16 | 820 | 0.008828 |
| 5 7 2 5 | 2 2 1 2 | 8 16 | 821 | -0.004746 |
| 5 7 2 5 | 4 2 1 2 | 10 16 | 823 | 0.008963 |
| 2 7 5 5 | 2 2 2 2 | 17 16 | 830 | 0.007824 |
| 1 7 6 5 | 1 2 1 2 | 18 16 | 831 | -0.007766 |
| 1 7 6 5 | 4 2 1 2 | 21 16 | 834 | 0.009946 |
| 6 8 1 6 | 1 1 3 1 | 5 17 | 841 | 0.006357 |
| 6 5 1 7 | 1 2 3 1 | 5 19 | 887 | -0.006380 |
| 6 5 1 7 | 2 2 3 1 | 6 19 | 888 | -0.006236 |
| 6 5 1 7 | 1 3 2 1 | 3 20 | 908 | -0.005909 |
| 6 5 1 7 | 1 3 3 1 | 5 20 | 910 | -0.005535 |
| 6 5 1 7 | 1 6 3 1 | 5 23 | 979 | 0.004773 |
| 5 5 2 7 | 1 2 1 1 | 7 19 | 889 | -0.006984 |
| 5 5 2 7 | 2 2 1 1 | 8 19 | 890 | 0.006334 |
| 5 5 2 7 | 4 2 1 1 | 10 19 | 892 | -0.006828 |
| 2 5 5 7 | 2 2 2 1 | 17 19 | 899 | -0.007566 |
| 1 5 6 7 | 1 1 1 1 | 18 18 | 877 | -0.006403 |
| 1 5 6 7 | 2 1 1 1 | 19 18 | 878 | 0.005526 |
| 1 5 6 7 | 1 2 1 1 | 18 19 | 900 | 0.007281 |
| 1 5 6 7 | 2 2 1 1 | 19 19 | 901 | -0.007780 |
| 1 5 6 7 | 4 2 1 1 | 21 19 | 903 | -0.005105 |
| 1 5 6 7 | 3 6 1 1 | 20 23 | 994 | 0.005365 |
| 7 6 1 5 | 1 2 2 2 | 3 16 | 1345 | -0.004998 |
| 7 6 1 5 | 2 2 3 2 | 6 16 | 1348 | 0.009880 |
| 8 6 2 5 | 1 2 1 2 | 7 16 | 1349 | -0.004746 |
| 5 6 3 5 | 2 2 1 2 | 9 16 | 1351 | -0.008963 |
| 5 6 3 5 | 5 2 1 2 | 12 16 | 1354 | 0.008828 |
| 3 6 5 5 | 2 2 2 2 | 17 16 | 1359 | -0.007766 |
| 1 6 7 5 | 2 2 1 2 | 20 16 | 1362 | -0.009947 |
| 1 6 7 5 | 5 2 1 2 | 23 16 | 1365 | 0.007825 |
| 7 5 1 6 | 1 1 3 1 | 5 17 | 1370 | 0.006357 |
| 7 5 1 6 | 1 2 3 1 | 5 18 | 1393 | 0.004773 |
| 7 5 1 6 | 1 4 3 1 | 5 20 | 1439 | -0.006380 |
| 7 5 1 6 | 2 4 3 1 | 6 20 | 1440 | -0.006235 |
| 7 5 1 6 | 1 5 2 1 | 3 21 | 1460 | 0.005909 |
| 7 5 1 6 | 1 5 3 1 | 5 21 | 1462 | 0.005535 |
| 8 5 2 6 | 1 4 1 1 | 7 20 | 1441 | 0.006334 |
| 5 5 3 6 | 2 4 1 1 | 9 20 | 1443 | 0.006828 |
| 5 5 3 6 | 5 4 1 1 | 12 20 | 1446 | -0.006984 |
| 3 5 5 6 | 2 3 2 1 | 17 19 | 1428 | -0.006404 |
| 3 5 5 6 | 2 4 2 1 | 17 20 | 1451 | 0.007281 |
| 4 5 6 6 | 1 3 1 1 | 18 19 | 1429 | 0.005526 |
| 4 5 6 6 | 1 4 1 1 | 18 20 | 1452 | -0.007780 |
| 1 5 7 6 | 1 2 1 1 | 19 18 | 1407 | 0.005366 |
| 1 5 7 6 | 2 4 1 1 | 20 20 | 1454 | 0.005105 |
| 1 5 7 6 | 5 4 1 1 | 23 20 | 1457 | -0.007566 |
| 8 5 1 5 | 1 1 2 2 | 2 26 | 1853 | -0.011380 |
| 8 5 1 5 | 1 2 3 2 | 3 27 | 1867 | -0.007350 |
| 8 5 1 5 | 1 6 3 2 | 3 31 | 1919 | 0.005311 |
| 7 5 2 5 | 1 2 1 2 | 4 27 | 1868 | -0.005884 |
| 7 5 2 5 | 2 2 1 2 | 5 27 | 1869 | 0.005312 |
| 6 5 3 5 | 1 1 1 2 | 6 26 | 1857 | -0.015975 |
| 6 5 3 5 | 1 2 1 2 | 6 27 | 1870 | -0.005972 |
| 6 5 3 5 | 2 6 1 2 | 7 31 | 1923 | -0.011379 |
| 4 5 5 5 | 1 1 1 2 | 8 26 | 1859 | -0.014258 |
| 4 5 5 5 | 1 2 2 2 | 9 27 | 1873 | 0.018977 |
| 3 5 6 5 | 2 6 1 1 | 11 25 | 1849 | -0.005311 |
| 3 5 6 5 | 2 2 1 2 | 11 27 | 1875 | 0.014420 |
| 3 5 6 5 | 2 6 1 2 | 11 31 | 1927 | -0.014257 |
| 2 5 7 5 | 2 6 1 2 | 13 31 | 1929 | -0.015974 |
| 8 6 1 6 | 1 2 1 1 | 1 33 | 1943 | 0.014420 |
| 8 6 1 6 | 1 2 3 1 | 3 33 | 1945 | 0.018976 |
| 4 6 5 6 | 1 1 1 1 | 8 32 | 1937 | -0.007349 |
| 4 6 5 6 | 1 1 2 1 | 9 32 | 1938 | -0.005884 |
| 3 6 6 6 | 1 1 1 1 | 10 32 | 1939 | 0.005312 |
| 3 6 6 6 | 2 1 1 1 | 11 32 | 1940 | 0.005972 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9974
Printed all single excitations greater than 0.198605
Printed all double excitations greater than 0.004717
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 56.3090 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2593 %
Double Excitation Contribution : 2.7407 %
||T1||/||T2|| : 5.9571
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 | | 0.696317 |
| 7 2 | 1 1 | 4 | | -0.696341 |
+-----------------------------------------------------------------------------+
| 3 3 7 2 | 1 2 1 1 | 35 5 | 179 | 0.036017 |
| 5 2 1 3 | 1 1 1 1 | 1 6 | 181 | -0.036017 |
| 7 6 3 7 | 2 2 1 1 | 22 13 | 454 | -0.038137 |
| 1 6 5 7 | 3 1 2 1 | 30 12 | 426 | 0.038138 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9875
Printed all single excitations greater than 0.197240
Printed all double excitations greater than 0.033110
*******************************************************************************
--------------------------
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. 12
Start vector guessed from diagonal
... selected element no. 10
Start vector guessed from diagonal
... selected element no. 6
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.1050347460 30.0695250399
2 1.1427044646 31.0945702235
3 2.0434803571 55.6059291218
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -197.140528359714693
@@ 8 2 -197.102858641200243
@@ 8 3 -196.202082748685740
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 30.0695 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5397 %
Double Excitation Contribution (+/-): 0.1480 % / 0.3123 %
||T1||/||T2|| : 14.7062
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 | | 0.702298 |
| 3 6 | 1 1 | 10 | | 0.702297 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 4 1 2 3 | 10 3 | (-) 82 | -0.005322 |
| 5 4 1 1 | 6 1 2 3 | 12 3 | (-) 84 | -0.005322 |
| 5 4 1 1 | 4 1 3 3 | 16 3 | (+) 88 | -0.003001 |
| 5 4 1 1 | 4 1 3 3 | 16 3 | (-) 88 | -0.003395 |
| 5 4 1 1 | 6 1 3 3 | 18 3 | (+) 90 | -0.003001 |
| 5 4 1 1 | 6 1 3 3 | 18 3 | (-) 90 | -0.003395 |
| 1 4 5 1 | 1 1 1 3 | 23 3 | (-) 95 | 0.005984 |
| 1 4 5 1 | 3 1 1 3 | 25 3 | (-) 97 | 0.005984 |
| 1 4 5 1 | 2 1 2 3 | 29 3 | (+) 101 | 0.003653 |
| 1 4 5 1 | 2 1 2 3 | 29 3 | (-) 101 | 0.004121 |
| 1 4 5 1 | 4 1 2 3 | 31 3 | (+) 103 | 0.003653 |
| 1 4 5 1 | 4 1 2 3 | 31 3 | (-) 103 | 0.004121 |
| 3 4 7 1 | 2 1 1 3 | 36 3 | (-) 108 | 0.003804 |
| 5 3 1 2 | 2 1 1 1 | 2 4 | (-) 110 | 0.003804 |
| 1 3 5 2 | 2 2 2 1 | 29 5 | (-) 173 | -0.010487 |
| 1 3 5 2 | 4 2 2 1 | 31 5 | (-) 175 | -0.010488 |
| 3 3 7 2 | 1 2 1 1 | 35 5 | (+) 179 | -0.007242 |
| 3 3 7 2 | 1 2 1 1 | 35 5 | (-) 179 | -0.007226 |
| 5 2 1 3 | 1 1 1 1 | 1 6 | (+) 181 | -0.007242 |
| 5 2 1 3 | 1 1 1 1 | 1 6 | (-) 181 | -0.007226 |
| 7 2 3 3 | 2 2 1 1 | 22 7 | (-) 238 | 0.008080 |
| 1 2 5 3 | 2 2 1 1 | 24 7 | (-) 240 | 0.006563 |
| 1 2 5 3 | 1 2 2 1 | 28 7 | (+) 244 | 0.004477 |
| 1 2 5 3 | 1 2 2 1 | 28 7 | (-) 244 | 0.003998 |
| 1 2 5 3 | 3 2 2 1 | 30 7 | (-) 246 | 0.004690 |
| 5 8 1 5 | 6 1 2 1 | 12 8 | (+) 264 | 0.005451 |
| 5 8 1 5 | 6 1 2 1 | 12 8 | (-) 264 | 0.006562 |
| 5 8 1 5 | 2 1 3 1 | 14 8 | (-) 266 | 0.008080 |
| 5 8 1 5 | 6 1 3 1 | 18 8 | (-) 270 | 0.004690 |
| 6 8 2 5 | 2 1 1 1 | 20 8 | (-) 272 | 0.003998 |
| 5 7 1 6 | 2 2 2 1 | 8 11 | (-) 368 | -0.006774 |
| 5 7 1 6 | 4 2 2 1 | 10 11 | (-) 370 | -0.006774 |
| 5 7 1 6 | 2 2 3 1 | 14 11 | (+) 374 | -0.003993 |
| 5 7 1 6 | 2 2 3 1 | 14 11 | (-) 374 | -0.003747 |
| 5 7 1 6 | 4 2 3 1 | 16 11 | (+) 376 | -0.003993 |
| 5 7 1 6 | 4 2 3 1 | 16 11 | (-) 376 | -0.003747 |
| 5 6 1 7 | 1 2 1 1 | 1 13 | (-) 433 | 0.007202 |
| 5 6 1 7 | 3 2 1 1 | 3 13 | (+) 435 | 0.005820 |
| 5 6 1 7 | 3 2 1 1 | 3 13 | (-) 435 | 0.006038 |
| 5 6 1 7 | 1 2 2 1 | 7 13 | (-) 439 | 0.004216 |
| 5 6 1 7 | 3 2 2 1 | 9 13 | (+) 441 | 0.004484 |
| 5 6 1 7 | 3 2 2 1 | 9 13 | (-) 441 | 0.005026 |
| 5 6 1 7 | 2 2 3 1 | 14 13 | (-) 446 | -0.006625 |
| 5 6 1 7 | 4 2 3 1 | 16 13 | (-) 448 | -0.008206 |
| 6 6 2 7 | 2 2 1 1 | 20 13 | (-) 452 | -0.006026 |
| 7 6 3 7 | 2 2 1 1 | 22 13 | (-) 454 | -0.005446 |
| 1 6 5 7 | 2 1 1 1 | 24 12 | (-) 420 | -0.008206 |
| 1 6 5 7 | 4 1 1 1 | 26 12 | (-) 422 | -0.006624 |
| 1 6 5 7 | 3 1 2 1 | 30 12 | (-) 426 | -0.005446 |
| 1 6 5 7 | 5 1 2 1 | 32 12 | (+) 428 | -0.011172 |
| 1 6 5 7 | 5 1 2 1 | 32 12 | (-) 428 | -0.006026 |
| 1 6 5 7 | 5 2 1 1 | 27 13 | (+) 459 | 0.005820 |
| 1 6 5 7 | 5 2 1 1 | 27 13 | (-) 459 | 0.006038 |
| 1 6 5 7 | 2 2 2 1 | 29 13 | (+) 461 | 0.005639 |
| 1 6 5 7 | 2 2 2 1 | 29 13 | (-) 461 | 0.007202 |
| 2 6 6 7 | 1 2 1 1 | 33 13 | (-) 465 | 0.005026 |
| 3 6 7 7 | 1 2 1 1 | 35 13 | (-) 467 | 0.004216 |
| 6 4 1 2 | 1 1 2 1 | 3 7 | (+) 609 | 0.003320 |
| 6 4 1 2 | 1 1 3 1 | 5 7 | (+) 611 | -0.002894 |
| 6 1 1 3 | 1 1 2 1 | 3 8 | (+) 632 | -0.004271 |
| 6 1 1 3 | 1 1 3 1 | 5 8 | (+) 634 | 0.010669 |
| 6 1 1 3 | 1 2 2 1 | 3 9 | (+) 655 | -0.002810 |
| 6 7 1 5 | 2 2 3 2 | 6 16 | (-) 819 | -0.004909 |
| 5 7 2 5 | 1 2 1 2 | 7 16 | (-) 820 | -0.004466 |
| 5 7 2 5 | 3 2 1 2 | 9 16 | (+) 822 | 0.006184 |
| 5 7 2 5 | 4 2 1 2 | 10 16 | (+) 823 | 0.002890 |
| 5 7 2 5 | 4 2 1 2 | 10 16 | (-) 823 | -0.004370 |
| 2 7 5 5 | 2 2 2 2 | 17 16 | (+) 830 | 0.003041 |
| 2 7 5 5 | 2 2 2 2 | 17 16 | (-) 830 | -0.004939 |
| 1 7 6 5 | 1 2 1 2 | 18 16 | (-) 831 | 0.004910 |
| 1 7 6 5 | 2 2 1 2 | 19 16 | (+) 832 | 0.004831 |
| 1 7 6 5 | 2 2 1 2 | 19 16 | (-) 832 | -0.003300 |
| 1 7 6 5 | 4 2 1 2 | 21 16 | (-) 834 | -0.003890 |
| 6 8 1 6 | 1 1 3 1 | 5 17 | (-) 841 | 0.003167 |
| 6 5 1 7 | 2 2 3 1 | 6 19 | (-) 888 | 0.003109 |
| 6 5 1 7 | 1 6 2 1 | 3 23 | (-) 977 | 0.002925 |
| 6 5 1 7 | 1 6 3 1 | 5 23 | (-) 979 | 0.002754 |
| 5 5 2 7 | 1 2 1 1 | 7 19 | (-) 889 | 0.003389 |
| 5 5 2 7 | 2 2 1 1 | 8 19 | (-) 890 | -0.003159 |
| 5 5 2 7 | 4 2 1 1 | 10 19 | (-) 892 | 0.003500 |
| 5 5 2 7 | 3 3 1 1 | 9 20 | (+) 914 | 0.002912 |
| 1 5 6 7 | 4 2 1 1 | 21 19 | (+) 903 | -0.005087 |
| 1 5 6 7 | 4 2 1 1 | 21 19 | (-) 903 | 0.003771 |
| 7 1 1 2 | 1 2 2 1 | 3 8 | (+) 1161 | 0.003320 |
| 7 1 1 2 | 1 2 3 1 | 5 8 | (+) 1163 | -0.002894 |
| 7 1 1 2 | 1 3 2 1 | 3 9 | (+) 1184 | -0.004271 |
| 7 1 1 2 | 1 3 3 1 | 5 9 | (+) 1186 | 0.010669 |
| 7 1 1 2 | 1 4 2 1 | 3 10 | (+) 1207 | -0.002810 |
| 7 6 1 5 | 2 2 3 2 | 6 16 | (-) 1348 | -0.004909 |
| 5 6 3 5 | 1 2 1 2 | 8 16 | (+) 1350 | 0.006184 |
| 5 6 3 5 | 2 2 1 2 | 9 16 | (+) 1351 | -0.002890 |
| 5 6 3 5 | 2 2 1 2 | 9 16 | (-) 1351 | 0.004370 |
| 5 6 3 5 | 5 2 1 2 | 12 16 | (-) 1354 | -0.004466 |
| 3 6 5 5 | 2 2 2 2 | 17 16 | (-) 1359 | 0.004910 |
| 4 6 6 5 | 1 2 1 2 | 18 16 | (+) 1360 | 0.004831 |
| 4 6 6 5 | 1 2 1 2 | 18 16 | (-) 1360 | -0.003300 |
| 1 6 7 5 | 2 2 1 2 | 20 16 | (-) 1362 | 0.003890 |
| 1 6 7 5 | 5 2 1 2 | 23 16 | (+) 1365 | 0.003041 |
| 1 6 7 5 | 5 2 1 2 | 23 16 | (-) 1365 | -0.004939 |
| 7 5 1 6 | 1 1 3 1 | 5 17 | (-) 1370 | 0.003167 |
| 7 5 1 6 | 1 2 2 1 | 3 18 | (-) 1391 | 0.002925 |
| 7 5 1 6 | 1 2 3 1 | 5 18 | (-) 1393 | 0.002754 |
| 7 5 1 6 | 2 4 3 1 | 6 20 | (-) 1440 | 0.003109 |
| 8 5 2 6 | 1 4 1 1 | 7 20 | (-) 1441 | -0.003159 |
| 5 5 3 6 | 2 4 1 1 | 9 20 | (-) 1443 | -0.003500 |
| 5 5 3 6 | 5 4 1 1 | 12 20 | (-) 1446 | 0.003389 |
| 5 5 3 6 | 1 5 1 1 | 8 21 | (+) 1465 | -0.002912 |
| 1 5 7 6 | 2 4 1 1 | 20 20 | (-) 1454 | -0.003771 |
| 4 1 5 1 | 1 5 2 3 | 9 15 | (+) 1717 | -0.005451 |
| 8 2 1 2 | 1 2 1 1 | 1 17 | (+) 1735 | -0.004477 |
| 8 5 1 5 | 1 1 1 2 | 1 26 | (+) 1852 | -0.002783 |
| 8 5 1 5 | 1 1 2 2 | 2 26 | (-) 1853 | 0.005625 |
| 8 5 1 5 | 1 2 3 2 | 3 27 | (-) 1867 | 0.003634 |
| 7 5 2 5 | 1 2 1 2 | 4 27 | (-) 1868 | 0.002907 |
| 6 5 3 5 | 1 1 1 2 | 6 26 | (-) 1857 | 0.006383 |
| 6 5 3 5 | 2 1 1 2 | 7 26 | (+) 1858 | -0.005639 |
| 6 5 3 5 | 1 2 1 2 | 6 27 | (-) 1870 | 0.002973 |
| 6 5 3 5 | 2 5 1 2 | 7 30 | (+) 1910 | -0.004484 |
| 6 5 3 5 | 1 6 1 2 | 6 31 | (+) 1922 | -0.002783 |
| 6 5 3 5 | 2 6 1 2 | 7 31 | (-) 1923 | 0.005625 |
| 4 5 5 5 | 1 1 1 2 | 8 26 | (-) 1859 | 0.005534 |
| 4 5 5 5 | 1 2 2 2 | 9 27 | (-) 1873 | -0.009619 |
| 3 5 6 5 | 1 4 1 1 | 10 23 | (+) 1822 | -0.002939 |
| 3 5 6 5 | 2 2 1 2 | 11 27 | (+) 1875 | 0.011172 |
| 3 5 6 5 | 2 2 1 2 | 11 27 | (-) 1875 | -0.007370 |
| 3 5 6 5 | 2 6 1 2 | 11 31 | (-) 1927 | 0.005534 |
| 2 5 7 5 | 1 4 1 1 | 12 23 | (+) 1824 | -0.002939 |
| 2 5 7 5 | 2 6 1 2 | 13 31 | (-) 1929 | 0.006383 |
| 8 6 1 6 | 1 2 1 1 | 1 33 | (-) 1943 | -0.007370 |
| 8 6 1 6 | 1 2 3 1 | 3 33 | (-) 1945 | -0.009619 |
| 4 6 5 6 | 1 1 1 1 | 8 32 | (-) 1937 | 0.003634 |
| 4 6 5 6 | 1 1 2 1 | 9 32 | (-) 1938 | 0.002907 |
| 3 6 6 6 | 2 1 1 1 | 11 32 | (-) 1940 | -0.002973 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9951
Printed all single excitations greater than 0.199539
Printed all double excitations greater than 0.002714
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 31.0946 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4938 %
Double Excitation Contribution (+/-): 0.1650 % / 0.3413 %
||T1||/||T2|| : 14.0191
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 | | -0.703685 |
| 3 6 | 1 1 | 10 | | 0.703686 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 4 1 2 3 | 10 3 | (-) 82 | -0.005473 |
| 5 4 1 1 | 6 1 2 3 | 12 3 | (-) 84 | 0.005473 |
| 5 4 1 1 | 4 1 3 3 | 16 3 | (+) 88 | -0.003104 |
| 5 4 1 1 | 4 1 3 3 | 16 3 | (-) 88 | -0.003607 |
| 5 4 1 1 | 6 1 3 3 | 18 3 | (+) 90 | 0.003104 |
| 5 4 1 1 | 6 1 3 3 | 18 3 | (-) 90 | 0.003607 |
| 1 4 5 1 | 1 1 1 3 | 23 3 | (-) 95 | 0.006157 |
| 1 4 5 1 | 3 1 1 3 | 25 3 | (-) 97 | -0.006157 |
| 1 4 5 1 | 2 1 2 3 | 29 3 | (+) 101 | 0.003779 |
| 1 4 5 1 | 2 1 2 3 | 29 3 | (-) 101 | 0.004352 |
| 1 4 5 1 | 4 1 2 3 | 31 3 | (+) 103 | -0.003779 |
| 1 4 5 1 | 4 1 2 3 | 31 3 | (-) 103 | -0.004352 |
| 3 4 7 1 | 2 1 1 3 | 36 3 | (-) 108 | 0.003900 |
| 5 3 1 2 | 2 1 1 1 | 2 4 | (-) 110 | -0.003900 |
| 1 3 5 2 | 2 2 2 1 | 29 5 | (-) 173 | -0.010812 |
| 1 3 5 2 | 4 2 2 1 | 31 5 | (-) 175 | 0.010812 |
| 3 3 7 2 | 1 2 1 1 | 35 5 | (+) 179 | -0.007674 |
| 3 3 7 2 | 1 2 1 1 | 35 5 | (-) 179 | -0.007659 |
| 5 2 1 3 | 1 1 1 1 | 1 6 | (+) 181 | 0.007674 |
| 5 2 1 3 | 1 1 1 1 | 1 6 | (-) 181 | 0.007659 |
| 7 2 3 3 | 2 2 1 1 | 22 7 | (-) 238 | 0.008375 |
| 1 2 5 3 | 2 2 1 1 | 24 7 | (-) 240 | -0.006775 |
| 1 2 5 3 | 1 2 2 1 | 28 7 | (+) 244 | 0.004562 |
| 1 2 5 3 | 1 2 2 1 | 28 7 | (-) 244 | 0.004177 |
| 1 2 5 3 | 3 2 2 1 | 30 7 | (-) 246 | -0.004953 |
| 5 8 1 5 | 6 1 2 1 | 12 8 | (+) 264 | 0.005739 |
| 5 8 1 5 | 6 1 2 1 | 12 8 | (-) 264 | 0.006775 |
| 5 8 1 5 | 2 1 3 1 | 14 8 | (-) 266 | -0.008375 |
| 5 8 1 5 | 6 1 3 1 | 18 8 | (-) 270 | 0.004953 |
| 6 8 2 5 | 2 1 1 1 | 20 8 | (-) 272 | -0.004177 |
| 5 7 1 6 | 2 2 2 1 | 8 11 | (-) 368 | -0.006955 |
| 5 7 1 6 | 4 2 2 1 | 10 11 | (-) 370 | 0.006955 |
| 5 7 1 6 | 2 2 3 1 | 14 11 | (+) 374 | -0.004220 |
| 5 7 1 6 | 2 2 3 1 | 14 11 | (-) 374 | -0.004016 |
| 5 7 1 6 | 4 2 3 1 | 16 11 | (+) 376 | 0.004220 |
| 5 7 1 6 | 4 2 3 1 | 16 11 | (-) 376 | 0.004016 |
| 5 6 1 7 | 1 2 1 1 | 1 13 | (-) 433 | 0.007397 |
| 5 6 1 7 | 3 2 1 1 | 3 13 | (+) 435 | -0.006220 |
| 5 6 1 7 | 3 2 1 1 | 3 13 | (-) 435 | -0.006277 |
| 5 6 1 7 | 1 2 2 1 | 7 13 | (-) 439 | 0.004484 |
| 5 6 1 7 | 3 2 2 1 | 9 13 | (+) 441 | -0.005191 |
| 5 6 1 7 | 3 2 2 1 | 9 13 | (-) 441 | -0.005489 |
| 5 6 1 7 | 2 2 3 1 | 14 13 | (-) 446 | -0.007359 |
| 5 6 1 7 | 4 2 3 1 | 16 13 | (-) 448 | 0.009814 |
| 6 6 2 7 | 1 2 1 1 | 19 13 | (-) 451 | -0.002998 |
| 6 6 2 7 | 2 2 1 1 | 20 13 | (-) 452 | -0.006517 |
| 7 6 3 7 | 2 2 1 1 | 22 13 | (-) 454 | 0.003690 |
| 1 6 5 7 | 2 1 1 1 | 24 12 | (-) 420 | -0.009815 |
| 1 6 5 7 | 4 1 1 1 | 26 12 | (-) 422 | 0.007359 |
| 1 6 5 7 | 2 1 2 1 | 29 12 | (-) 425 | 0.002998 |
| 1 6 5 7 | 3 1 2 1 | 30 12 | (-) 426 | -0.003691 |
| 1 6 5 7 | 5 1 2 1 | 32 12 | (+) 428 | 0.011882 |
| 1 6 5 7 | 5 1 2 1 | 32 12 | (-) 428 | 0.006516 |
| 1 6 5 7 | 5 2 1 1 | 27 13 | (+) 459 | 0.006220 |
| 1 6 5 7 | 5 2 1 1 | 27 13 | (-) 459 | 0.006277 |
| 1 6 5 7 | 2 2 2 1 | 29 13 | (+) 461 | -0.005813 |
| 1 6 5 7 | 2 2 2 1 | 29 13 | (-) 461 | -0.007397 |
| 2 6 6 7 | 1 2 1 1 | 33 13 | (-) 465 | 0.005489 |
| 3 6 7 7 | 1 2 1 1 | 35 13 | (-) 467 | -0.004484 |
| 6 4 1 2 | 1 1 2 1 | 3 7 | (+) 609 | 0.003427 |
| 6 4 1 2 | 1 1 3 1 | 5 7 | (+) 611 | -0.002972 |
| 6 1 1 3 | 1 1 2 1 | 3 8 | (+) 632 | -0.004399 |
| 6 1 1 3 | 1 1 3 1 | 5 8 | (+) 634 | 0.010995 |
| 6 1 1 3 | 1 2 2 1 | 3 9 | (+) 655 | -0.002879 |
| 6 7 1 5 | 2 2 3 2 | 6 16 | (-) 819 | 0.004959 |
| 5 7 2 5 | 1 2 1 2 | 7 16 | (-) 820 | 0.004426 |
| 5 7 2 5 | 3 2 1 2 | 9 16 | (+) 822 | -0.006359 |
| 5 7 2 5 | 4 2 1 2 | 10 16 | (+) 823 | -0.002924 |
| 5 7 2 5 | 4 2 1 2 | 10 16 | (-) 823 | 0.004426 |
| 2 7 5 5 | 2 2 2 2 | 17 16 | (-) 830 | 0.003927 |
| 1 7 6 5 | 1 2 1 2 | 18 16 | (-) 831 | -0.005000 |
| 1 7 6 5 | 2 2 1 2 | 19 16 | (+) 832 | -0.004896 |
| 1 7 6 5 | 2 2 1 2 | 19 16 | (-) 832 | 0.003349 |
| 1 7 6 5 | 4 2 1 2 | 21 16 | (-) 834 | 0.003927 |
| 6 8 1 6 | 1 1 3 1 | 5 17 | (-) 841 | 0.003189 |
| 6 5 1 7 | 2 2 3 1 | 6 19 | (-) 888 | 0.003135 |
| 5 5 2 7 | 1 2 1 1 | 7 19 | (-) 889 | 0.003425 |
| 5 5 2 7 | 2 2 1 1 | 8 19 | (-) 890 | -0.003180 |
| 5 5 2 7 | 4 2 1 1 | 10 19 | (-) 892 | 0.003425 |
| 1 5 6 7 | 1 1 1 1 | 18 18 | (+) 877 | -0.003988 |
| 1 5 6 7 | 1 1 1 1 | 18 18 | (-) 877 | 0.003210 |
| 1 5 6 7 | 2 1 1 1 | 19 18 | (+) 878 | 0.004159 |
| 1 5 6 7 | 1 2 1 1 | 18 19 | (+) 900 | 0.004974 |
| 1 5 6 7 | 1 2 1 1 | 18 19 | (-) 900 | -0.003659 |
| 1 5 6 7 | 2 2 1 1 | 19 19 | (+) 901 | -0.005178 |
| 1 5 6 7 | 2 2 1 1 | 19 19 | (-) 901 | 0.003900 |
| 7 1 1 2 | 1 2 2 1 | 3 8 | (+) 1161 | -0.003427 |
| 7 1 1 2 | 1 2 3 1 | 5 8 | (+) 1163 | 0.002972 |
| 7 1 1 2 | 1 3 2 1 | 3 9 | (+) 1184 | 0.004399 |
| 7 1 1 2 | 1 3 3 1 | 5 9 | (+) 1186 | -0.010995 |
| 7 1 1 2 | 1 4 2 1 | 3 10 | (+) 1207 | 0.002879 |
| 7 6 1 5 | 2 2 3 2 | 6 16 | (-) 1348 | -0.004959 |
| 5 6 3 5 | 1 2 1 2 | 8 16 | (+) 1350 | 0.006359 |
| 5 6 3 5 | 2 2 1 2 | 9 16 | (+) 1351 | -0.002924 |
| 5 6 3 5 | 2 2 1 2 | 9 16 | (-) 1351 | 0.004426 |
| 5 6 3 5 | 5 2 1 2 | 12 16 | (-) 1354 | -0.004426 |
| 3 6 5 5 | 2 2 2 2 | 17 16 | (-) 1359 | 0.005000 |
| 4 6 6 5 | 1 2 1 2 | 18 16 | (+) 1360 | 0.004896 |
| 4 6 6 5 | 1 2 1 2 | 18 16 | (-) 1360 | -0.003349 |
| 1 6 7 5 | 2 2 1 2 | 20 16 | (-) 1362 | 0.003927 |
| 1 6 7 5 | 5 2 1 2 | 23 16 | (-) 1365 | -0.003927 |
| 7 5 1 6 | 1 1 3 1 | 5 17 | (-) 1370 | -0.003189 |
| 7 5 1 6 | 2 4 3 1 | 6 20 | (-) 1440 | -0.003135 |
| 8 5 2 6 | 1 4 1 1 | 7 20 | (-) 1441 | 0.003180 |
| 5 5 3 6 | 2 4 1 1 | 9 20 | (-) 1443 | 0.003425 |
| 5 5 3 6 | 5 4 1 1 | 12 20 | (-) 1446 | -0.003425 |
| 3 5 5 6 | 2 3 2 1 | 17 19 | (-) 1428 | -0.003213 |
| 3 5 5 6 | 2 4 2 1 | 17 20 | (-) 1451 | 0.003660 |
| 4 5 6 6 | 1 4 1 1 | 18 20 | (-) 1452 | -0.003900 |
| 4 1 5 1 | 1 5 2 3 | 9 15 | (+) 1717 | 0.005739 |
| 8 2 1 2 | 1 2 1 1 | 1 17 | (+) 1735 | 0.004561 |
| 8 5 1 5 | 1 1 2 2 | 2 26 | (-) 1853 | 0.005707 |
| 8 5 1 5 | 1 2 3 2 | 3 27 | (-) 1867 | 0.003687 |
| 7 5 2 5 | 1 2 1 2 | 4 27 | (-) 1868 | 0.002949 |
| 6 5 3 5 | 1 1 1 2 | 6 26 | (-) 1857 | 0.008041 |
| 6 5 3 5 | 2 1 1 2 | 7 26 | (+) 1858 | -0.005813 |
| 6 5 3 5 | 1 2 1 2 | 6 27 | (-) 1870 | 0.002998 |
| 6 5 3 5 | 2 5 1 2 | 7 30 | (+) 1910 | -0.005191 |
| 6 5 3 5 | 2 6 1 2 | 7 31 | (-) 1923 | -0.005706 |
| 4 5 5 5 | 1 1 1 2 | 8 26 | (-) 1859 | 0.005585 |
| 4 5 5 5 | 1 2 2 2 | 9 27 | (-) 1873 | -0.009939 |
| 3 5 6 5 | 1 4 1 1 | 10 23 | (+) 1822 | 0.002924 |
| 3 5 6 5 | 2 2 1 2 | 11 27 | (+) 1875 | 0.011881 |
| 3 5 6 5 | 2 2 1 2 | 11 27 | (-) 1875 | -0.007113 |
| 3 5 6 5 | 2 6 1 2 | 11 31 | (-) 1927 | -0.005585 |
| 2 5 7 5 | 1 4 1 1 | 12 23 | (+) 1824 | -0.002924 |
| 2 5 7 5 | 2 6 1 2 | 13 31 | (-) 1929 | -0.008040 |
| 8 6 1 6 | 1 2 1 1 | 1 33 | (-) 1943 | 0.007114 |
| 8 6 1 6 | 1 2 3 1 | 3 33 | (-) 1945 | 0.009940 |
| 4 6 5 6 | 1 1 1 1 | 8 32 | (-) 1937 | -0.003687 |
| 4 6 5 6 | 1 1 2 1 | 9 32 | (-) 1938 | -0.002949 |
| 3 6 6 6 | 2 1 1 1 | 11 32 | (-) 1940 | 0.002998 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9973
Printed all single excitations greater than 0.199493
Printed all double excitations greater than 0.002846
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 55.6059 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0147 %
Double Excitation Contribution (+/-): 0.3045 % / 0.6808 %
||T1||/||T2|| : 10.0246
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 | | 0.701250 |
| 7 2 | 1 1 | 4 | | 0.701228 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 4 1 2 3 | 10 3 | (-) 82 | -0.005076 |
| 5 4 1 1 | 6 1 2 3 | 12 3 | (-) 84 | -0.005076 |
| 5 4 1 1 | 4 1 3 3 | 16 3 | (-) 88 | -0.008587 |
| 5 4 1 1 | 6 1 3 3 | 18 3 | (-) 90 | -0.008588 |
| 1 4 5 1 | 1 1 1 3 | 23 3 | (-) 95 | 0.005917 |
| 1 4 5 1 | 3 1 1 3 | 25 3 | (-) 97 | 0.005916 |
| 1 4 5 1 | 2 1 2 3 | 29 3 | (+) 101 | 0.004479 |
| 1 4 5 1 | 2 1 2 3 | 29 3 | (-) 101 | 0.009114 |
| 1 4 5 1 | 4 1 2 3 | 31 3 | (+) 103 | 0.004479 |
| 1 4 5 1 | 4 1 2 3 | 31 3 | (-) 103 | 0.009115 |
| 5 3 1 2 | 6 1 1 1 | 6 4 | (-) 114 | 0.005436 |
| 5 3 1 2 | 2 1 2 1 | 8 4 | (-) 116 | 0.005436 |
| 7 3 3 2 | 2 2 1 1 | 22 5 | (+) 166 | 0.004931 |
| 1 3 5 2 | 2 2 1 1 | 24 5 | (+) 168 | 0.004932 |
| 1 3 5 2 | 2 2 2 1 | 29 5 | (-) 173 | -0.010869 |
| 1 3 5 2 | 4 2 2 1 | 31 5 | (-) 175 | -0.010870 |
| 3 3 7 2 | 1 2 1 1 | 35 5 | (+) 179 | -0.018206 |
| 3 3 7 2 | 1 2 1 1 | 35 5 | (-) 179 | -0.018250 |
| 5 2 1 3 | 1 1 1 1 | 1 6 | (+) 181 | -0.018206 |
| 5 2 1 3 | 1 1 1 1 | 1 6 | (-) 181 | -0.018249 |
| 7 2 3 3 | 2 2 1 1 | 22 7 | (-) 238 | 0.007119 |
| 1 2 5 3 | 2 2 1 1 | 24 7 | (-) 240 | 0.007594 |
| 1 2 5 3 | 1 2 2 1 | 28 7 | (-) 244 | 0.012815 |
| 1 2 5 3 | 3 2 2 1 | 30 7 | (-) 246 | 0.010557 |
| 5 8 1 5 | 6 1 2 1 | 12 8 | (+) 264 | 0.012816 |
| 5 8 1 5 | 6 1 2 1 | 12 8 | (-) 264 | 0.007593 |
| 5 8 1 5 | 2 1 3 1 | 14 8 | (-) 266 | 0.007119 |
| 5 8 1 5 | 6 1 3 1 | 18 8 | (-) 270 | 0.010557 |
| 6 8 2 5 | 2 1 1 1 | 20 8 | (-) 272 | 0.012815 |
| 5 7 1 6 | 2 2 2 1 | 8 11 | (-) 368 | -0.005910 |
| 5 7 1 6 | 4 2 2 1 | 10 11 | (-) 370 | -0.005910 |
| 5 7 1 6 | 2 2 3 1 | 14 11 | (+) 374 | -0.009275 |
| 5 7 1 6 | 2 2 3 1 | 14 11 | (-) 374 | -0.011434 |
| 5 7 1 6 | 4 2 3 1 | 16 11 | (+) 376 | -0.009275 |
| 5 7 1 6 | 4 2 3 1 | 16 11 | (-) 376 | -0.011434 |
| 5 6 1 7 | 1 2 1 1 | 1 13 | (-) 433 | 0.006429 |
| 5 6 1 7 | 3 2 1 1 | 3 13 | (+) 435 | 0.005511 |
| 5 6 1 7 | 3 2 1 1 | 3 13 | (-) 435 | 0.007087 |
| 5 6 1 7 | 1 2 2 1 | 7 13 | (-) 439 | 0.011125 |
| 5 6 1 7 | 3 2 2 1 | 9 13 | (+) 441 | 0.008845 |
| 5 6 1 7 | 3 2 2 1 | 9 13 | (-) 441 | 0.009650 |
| 5 6 1 7 | 2 2 3 1 | 14 13 | (-) 446 | -0.008157 |
| 5 6 1 7 | 4 2 3 1 | 16 13 | (+) 448 | -0.006865 |
| 5 6 1 7 | 4 2 3 1 | 16 13 | (-) 448 | -0.007820 |
| 6 6 2 7 | 2 2 1 1 | 20 13 | (-) 452 | -0.016218 |
| 7 6 3 7 | 2 2 1 1 | 22 13 | (-) 454 | -0.019151 |
| 1 6 5 7 | 2 1 1 1 | 24 12 | (-) 420 | -0.007822 |
| 1 6 5 7 | 4 1 1 1 | 26 12 | (-) 422 | -0.008155 |
| 1 6 5 7 | 3 1 2 1 | 30 12 | (-) 426 | -0.019150 |
| 1 6 5 7 | 5 1 2 1 | 32 12 | (+) 428 | -0.015392 |
| 1 6 5 7 | 5 1 2 1 | 32 12 | (-) 428 | -0.016221 |
| 1 6 5 7 | 5 2 1 1 | 27 13 | (+) 459 | 0.005511 |
| 1 6 5 7 | 5 2 1 1 | 27 13 | (-) 459 | 0.007087 |
| 1 6 5 7 | 2 2 2 1 | 29 13 | (+) 461 | 0.006088 |
| 1 6 5 7 | 2 2 2 1 | 29 13 | (-) 461 | 0.006429 |
| 2 6 6 7 | 1 2 1 1 | 33 13 | (-) 465 | 0.009650 |
| 3 6 7 7 | 1 2 1 1 | 35 13 | (-) 467 | 0.011126 |
| 5 3 2 1 | 1 1 1 2 | 7 3 | (-) 521 | -0.005450 |
| 5 3 2 1 | 4 1 1 2 | 10 3 | (-) 524 | -0.004321 |
| 2 3 5 1 | 2 1 2 2 | 17 3 | (-) 531 | -0.003977 |
| 1 3 6 1 | 1 1 1 2 | 18 3 | (-) 532 | 0.004829 |
| 1 3 6 1 | 2 1 1 2 | 19 3 | (-) 533 | -0.004442 |
| 1 3 6 1 | 4 1 1 2 | 21 3 | (-) 535 | -0.004078 |
| 6 1 1 3 | 1 1 2 1 | 3 8 | (+) 632 | -0.004485 |
| 6 1 1 3 | 1 1 3 1 | 5 8 | (+) 634 | 0.010892 |
| 5 7 2 5 | 3 2 1 2 | 9 16 | (+) 822 | 0.005799 |
| 5 2 3 1 | 2 1 1 2 | 9 3 | (-) 1052 | 0.004321 |
| 5 2 3 1 | 5 1 1 2 | 12 3 | (-) 1055 | -0.005450 |
| 3 2 5 1 | 2 1 2 2 | 17 3 | (-) 1060 | 0.004828 |
| 4 2 6 1 | 1 1 1 2 | 18 3 | (-) 1061 | -0.004441 |
| 1 2 7 1 | 2 1 1 2 | 20 3 | (-) 1063 | 0.004078 |
| 1 2 7 1 | 5 1 1 2 | 23 3 | (-) 1066 | -0.003977 |
| 7 1 1 2 | 1 3 2 1 | 3 9 | (+) 1184 | -0.004485 |
| 7 1 1 2 | 1 3 3 1 | 5 9 | (+) 1186 | 0.010892 |
| 5 1 3 2 | 2 4 1 1 | 9 10 | (+) 1213 | 0.004456 |
| 5 6 3 5 | 1 2 1 2 | 8 16 | (+) 1350 | 0.005798 |
| 8 1 1 1 | 1 1 1 3 | 1 11 | (-) 1657 | 0.007094 |
| 7 1 2 1 | 1 5 1 2 | 4 10 | (-) 1647 | 0.008704 |
| 7 1 2 1 | 1 5 1 3 | 4 15 | (+) 1712 | -0.004583 |
| 7 1 2 1 | 1 5 1 3 | 4 15 | (-) 1712 | 0.006648 |
| 6 1 3 1 | 2 4 1 2 | 7 9 | (+) 1637 | 0.004023 |
| 6 1 3 1 | 1 5 1 2 | 6 10 | (-) 1649 | 0.007230 |
| 6 1 3 1 | 2 1 1 3 | 7 11 | (-) 1663 | -0.010686 |
| 4 1 5 1 | 1 1 2 3 | 9 11 | (-) 1665 | -0.008287 |
| 4 1 5 1 | 1 5 2 3 | 9 15 | (+) 1717 | -0.012817 |
| 4 1 5 1 | 1 5 2 3 | 9 15 | (-) 1717 | 0.007230 |
| 3 1 6 1 | 2 5 1 3 | 11 15 | (-) 1719 | 0.008705 |
| 2 1 7 1 | 1 4 1 2 | 12 9 | (+) 1642 | -0.004583 |
| 2 1 7 1 | 1 4 1 2 | 12 9 | (-) 1642 | 0.006647 |
| 2 1 7 1 | 1 4 1 3 | 12 14 | (+) 1707 | 0.004023 |
| 8 2 1 2 | 1 2 1 1 | 1 17 | (-) 1735 | -0.010687 |
| 6 2 3 2 | 1 1 1 1 | 6 16 | (-) 1727 | 0.007095 |
| 2 2 7 2 | 1 1 1 1 | 12 16 | (-) 1733 | -0.008287 |
| 6 5 3 5 | 1 1 1 2 | 6 26 | (+) 1857 | 0.006866 |
| 6 5 3 5 | 2 1 1 2 | 7 26 | (+) 1858 | -0.006088 |
| 6 5 3 5 | 2 5 1 2 | 7 30 | (+) 1910 | -0.008844 |
| 3 5 6 5 | 2 2 1 2 | 11 27 | (+) 1875 | 0.015386 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9958
Printed all single excitations greater than 0.199012
Printed all double excitations greater than 0.003970
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 : -198.2455631057561902
Iter. 1: Coupled cluster CCSD energy : -198.2498403833419616
Iter. 2: Coupled cluster CCSD energy : -198.2530335386308877
Iter. 3: Coupled cluster CCSD energy : -198.2530629838050231
Iter. 4: Coupled cluster CCSD energy : -198.2530887896893717
Iter. 5: Coupled cluster CCSD energy : -198.2530910754479976
Iter. 6: Coupled cluster CCSD energy : -198.2530906083773914
Iter. 7: Coupled cluster CCSD energy : -198.2530905950214049
Iter. 8: Coupled cluster CCSD energy : -198.2530905898300944
CCSD energy converged to within 0.10D-07 is -198.253090589830
Final 2-norm of the CC vector function: 4.12851789D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -197.8968957986
Total RSTAR energy: -198.2455631058
Total CCSD energy: -198.2530905898
+--------------------------------------------+
! 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 1.3933908736 37.9160944173
2 1.5070860336 41.0098970969
3 1.6195776569 44.0709498803
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -196.859699716189709
@@ 1 2 -196.746004556263102
@@ 1 3 -196.633512932911003
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 37.9161 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3591 %
Double Excitation Contribution : 1.6409 %
||T1||/||T2|| : 7.7423
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 | | 0.695981 |
| 7 7 | 1 1 | 34 | | -0.695981 |
+-----------------------------------------------------------------------------+
| 6 6 6 6 | 1 1 1 1 | 32 32 | 528 | 0.027510 |
| 7 7 7 7 | 1 1 1 1 | 34 34 | 595 | -0.027510 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9850
Printed all single excitations greater than 0.198352
Printed all double excitations greater than 0.025619
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 41.0099 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2983 %
Double Excitation Contribution : 3.7017 %
||T1||/||T2|| : 5.1004
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 | | 0.273473 |
| 5 5 | 1 2 | 26 | | 0.549725 |
| 6 6 | 1 1 | 32 | | 0.528025 |
| 7 7 | 1 1 | 34 | | 0.528025 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | -0.059757 |
| 5 5 6 6 | 2 1 1 1 | 18 17 | 800 | 0.046428 |
| 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | -0.059757 |
| 5 5 7 7 | 2 1 1 1 | 19 18 | 1095 | 0.046428 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9727
Printed all single excitations greater than 0.196263
Printed all double excitations greater than 0.038480
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 44.0709 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8585 %
Double Excitation Contribution : 5.1415 %
||T1||/||T2|| : 4.2953
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 | | -0.246708 |
| 3 3 | 1 1 | 18 | | -0.246708 |
| 5 5 | 1 2 | 26 | | 0.750063 |
| 6 6 | 1 1 | 32 | | -0.354458 |
| 7 7 | 1 1 | 34 | | -0.354458 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | -0.082064 |
| 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | -0.082064 |
| 5 5 1 1 | 2 1 3 3 | 14 13 | 1377 | -0.056644 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9759
Printed all single excitations greater than 0.194791
Printed all double excitations greater than 0.045350
--------------------------
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 1.2703874104 34.5689999189
2 1.3408775804 36.4871350184
3 1.5189073871 41.3315724888
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -196.982703179466682
@@ 1 2 -196.912213009444883
@@ 1 3 -196.734183202762921
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 34.5690 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6699 %
Double Excitation Contribution (+/-): 0.1335 % / 0.1966 %
||T1||/||T2|| : 17.3759
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 2 | 26 | | -0.218429 |
| 6 6 | 1 1 | 32 | | 0.655456 |
| 7 7 | 1 1 | 34 | | 0.655456 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 34 32 | (+) 593 | 0.014374 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9525
Printed all single excitations greater than 0.199670
Printed all double excitations greater than 0.011491
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 36.4871 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5421 %
Double Excitation Contribution (+/-): 0.1097 % / 0.3482 %
||T1||/||T2|| : 14.7435
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 | | -0.690948 |
| 7 7 | 1 1 | 34 | | 0.690948 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 34 32 | (-) 593 | -0.019240 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.199542
Printed all double excitations greater than 0.013534
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 41.3316 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1156 %
Double Excitation Contribution (+/-): 0.1818 % / 0.7026 %
||T1||/||T2|| : 10.5862
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 | | 0.425997 |
| 5 5 | 1 2 | 26 | | 0.854463 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 2 1 3 3 | 14 13 | (-) 1377 | -0.023783 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9551
Printed all single excitations greater than 0.199114
Printed all double excitations greater than 0.018809
*******************************************************************************
--------------------------
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 0.7962687699 21.6675754334
2 1.4170866330 38.5608888287
3 1.7192046664 46.7819387130
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -197.456821819884965
@@ 2 2 -196.836003956853091
@@ 2 3 -196.533885923427505
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.6676 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6671 %
Double Excitation Contribution : 2.3329 %
||T1||/||T2|| : 6.4703
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 | | 0.982543 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 1 1 1 2 | 1 26 | 576 | -0.030980 |
| 1 5 2 5 | 5 1 1 2 | 11 26 | 586 | -0.054294 |
| 5 5 6 5 | 1 1 1 2 | 17 26 | 592 | 0.047092 |
| 5 5 6 5 | 3 1 1 2 | 19 26 | 594 | 0.038529 |
| 4 5 7 1 | 1 4 1 2 | 23 10 | 1334 | -0.031033 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9869
Printed all single excitations greater than 0.197653
Printed all double excitations greater than 0.030548
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 38.5609 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3795 %
Double Excitation Contribution : 2.6205 %
||T1||/||T2|| : 6.0960
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 2 1 | 18 | | 0.973997 |
+-----------------------------------------------------------------------------+
| 5 5 6 5 | 1 1 1 2 | 17 26 | 592 | 0.055831 |
| 5 5 6 5 | 3 1 1 2 | 19 26 | 594 | 0.039357 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.197362
Printed all double excitations greater than 0.032376
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 46.7819 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8380 %
Double Excitation Contribution : 2.1620 %
||T1||/||T2|| : 6.7270
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 | | 0.975193 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 3 3 2 | 6 8 | 167 | -0.033383 |
| 6 1 5 1 | 2 2 1 2 | 14 7 | 152 | -0.037844 |
| 6 1 1 5 | 2 3 1 1 | 2 25 | 1658 | -0.053095 |
| 6 1 1 5 | 1 4 1 1 | 1 26 | 1680 | 0.031035 |
| 1 1 6 5 | 5 3 1 1 | 22 25 | 1678 | 0.030556 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9789
Printed all single excitations greater than 0.197826
Printed all double excitations greater than 0.029408
*******************************************************************************
--------------------------
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 0.7461614005 20.3040845508
2 1.3601790889 37.0123557829
3 1.6849333652 45.8493691680
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -197.506929189361159
@@ 2 2 -196.892911500913812
@@ 2 3 -196.568157224652680
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.3041 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3181 %
Double Excitation Contribution (+/-): 0.1724 % / 0.5096 %
||T1||/||T2|| : 12.0681
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 | | 0.983872 |
+-----------------------------------------------------------------------------+
| 5 5 6 5 | 1 1 1 2 | 17 26 | (-) 592 | -0.026192 |
| 5 5 6 5 | 3 1 1 2 | 19 26 | (+) 594 | 0.017175 |
| 5 5 6 5 | 3 1 1 2 | 19 26 | (-) 594 | -0.018538 |
| 1 5 6 1 | 2 5 1 2 | 19 11 | (-) 1353 | 0.017595 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9847
Printed all single excitations greater than 0.199317
Printed all double excitations greater than 0.016516
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 37.0124 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1824 %
Double Excitation Contribution (+/-): 0.1854 % / 0.6322 %
||T1||/||T2|| : 11.0143
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 2 1 | 18 | | 0.978909 |
+-----------------------------------------------------------------------------+
| 5 5 6 5 | 3 1 1 2 | 19 26 | (-) 594 | -0.021989 |
| 5 5 2 1 | 3 1 1 3 | 9 13 | (-) 1389 | 0.019296 |
| 1 1 6 5 | 1 2 1 2 | 18 29 | (-) 1766 | -0.020784 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.199181
Printed all double excitations greater than 0.018084
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 45.8494 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4019 %
Double Excitation Contribution (+/-): 0.1273 % / 0.4708 %
||T1||/||T2|| : 12.8920
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 | | 0.966832 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 3 3 2 | 6 8 | (-) 167 | 0.016827 |
| 6 1 1 5 | 2 3 1 1 | 2 25 | (-) 1658 | 0.022682 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9672
Printed all single excitations greater than 0.199401
Printed all double excitations greater than 0.015467
*******************************************************************************
--------------------------
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 0.7962687699 21.6675754334
2 1.4170866330 38.5608888287
3 1.7192046664 46.7819387130
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -197.456821819884993
@@ 3 2 -196.836003956853091
@@ 3 3 -196.533885923427476
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.6676 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6671 %
Double Excitation Contribution : 2.3329 %
||T1||/||T2|| : 6.4703
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 | | 0.982543 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 3 3 2 | 6 28 | 627 | 0.038529 |
| 1 5 3 5 | 1 3 1 2 | 8 28 | 629 | 0.047092 |
| 7 5 5 5 | 1 2 2 2 | 15 27 | 613 | -0.030980 |
| 5 5 7 5 | 6 2 1 2 | 23 27 | 621 | -0.054294 |
| 5 5 3 1 | 6 6 1 2 | 13 12 | 1370 | -0.031033 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9869
Printed all single excitations greater than 0.197653
Printed all double excitations greater than 0.030548
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 38.5609 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3795 %
Double Excitation Contribution : 2.6205 %
||T1||/||T2|| : 6.0960
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 2 1 | 19 | | 0.973997 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 3 3 2 | 6 28 | 627 | 0.039357 |
| 1 5 3 5 | 1 3 1 2 | 8 28 | 629 | 0.055831 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.197362
Printed all double excitations greater than 0.032376
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 46.7819 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8380 %
Double Excitation Contribution : 2.1620 %
||T1||/||T2|| : 6.7270
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 | | 0.975193 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 3 3 2 | 6 8 | 167 | -0.033383 |
| 7 1 5 1 | 2 2 1 2 | 14 7 | 152 | -0.037844 |
| 7 1 1 5 | 2 3 1 1 | 2 25 | 1658 | -0.053095 |
| 7 1 1 5 | 1 4 1 1 | 1 26 | 1680 | 0.030556 |
| 1 1 7 5 | 4 3 1 1 | 22 25 | 1678 | 0.031035 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9789
Printed all single excitations greater than 0.197826
Printed all double excitations greater than 0.029408
*******************************************************************************
--------------------------
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 0.7461614005 20.3040845508
2 1.3601790889 37.0123557829
3 1.6849333652 45.8493691680
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -197.506929189361159
@@ 3 2 -196.892911500913812
@@ 3 3 -196.568157224652651
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.3041 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3181 %
Double Excitation Contribution (+/-): 0.1724 % / 0.5096 %
||T1||/||T2|| : 12.0681
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 | | 0.983872 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 3 3 2 | 6 28 | (-) 627 | -0.018538 |
| 1 5 3 5 | 1 3 1 2 | 8 28 | (-) 629 | -0.026192 |
| 7 5 6 6 | 1 5 1 1 | 10 21 | (+) 1075 | -0.017175 |
| 5 5 3 1 | 4 1 1 3 | 11 13 | (-) 1391 | 0.017595 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9847
Printed all single excitations greater than 0.199317
Printed all double excitations greater than 0.016516
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 37.0124 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1824 %
Double Excitation Contribution (+/-): 0.1854 % / 0.6322 %
||T1||/||T2|| : 11.0143
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 2 1 | 19 | | 0.978909 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 3 3 2 | 6 28 | (-) 627 | -0.021989 |
| 7 5 1 1 | 1 3 1 3 | 1 15 | (-) 1427 | 0.019296 |
| 5 1 3 5 | 1 4 1 2 | 8 31 | (-) 1802 | -0.020784 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.199181
Printed all double excitations greater than 0.018084
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 45.8494 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4019 %
Double Excitation Contribution (+/-): 0.1273 % / 0.4708 %
||T1||/||T2|| : 12.8920
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 | | 0.966832 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 3 3 2 | 6 8 | (-) 167 | 0.016827 |
| 7 1 1 5 | 2 3 1 1 | 2 25 | (-) 1658 | 0.022682 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9672
Printed all single excitations greater than 0.199401
Printed all double excitations greater than 0.015467
*******************************************************************************
--------------------------
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 1.3822681650 37.6134301195
2 1.3933902298 37.9160768979
3 1.8102130745 49.2584034710
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -196.870822424811223
@@ 4 2 -196.859700360014870
@@ 4 3 -196.442877515372231
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 37.6134 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3759 %
Double Excitation Contribution : 1.6241 %
||T1||/||T2|| : 7.7829
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 | | -0.693590 |
| 7 6 | 1 1 | 10 | | 0.693591 |
+-----------------------------------------------------------------------------+
| 7 2 5 1 | 1 2 2 3 | 15 6 | 130 | -0.011026 |
| 8 2 6 1 | 1 1 1 3 | 17 5 | 109 | 0.005349 |
| 8 2 6 1 | 1 2 1 3 | 17 6 | 132 | 0.005555 |
| 5 2 7 1 | 2 2 1 3 | 19 6 | 134 | -0.005618 |
| 7 1 5 2 | 1 1 2 1 | 15 7 | 153 | -0.009840 |
| 7 1 5 2 | 1 2 2 1 | 15 8 | 176 | 0.005129 |
| 7 1 5 2 | 1 4 2 1 | 15 10 | 222 | -0.009840 |
| 8 1 6 2 | 1 1 1 1 | 17 7 | 155 | 0.005403 |
| 8 1 6 2 | 1 4 1 1 | 17 10 | 224 | 0.005403 |
| 5 1 7 2 | 2 1 1 1 | 19 7 | 157 | -0.006718 |
| 5 1 7 2 | 2 4 1 1 | 19 10 | 226 | -0.006718 |
| 3 6 1 5 | 2 1 3 2 | 6 15 | 328 | 0.011026 |
| 4 6 2 5 | 1 1 1 2 | 7 15 | 329 | -0.005129 |
| 1 6 3 5 | 2 1 1 2 | 9 15 | 331 | -0.009840 |
| 1 6 3 5 | 5 1 1 2 | 12 15 | 334 | 0.009840 |
| 8 6 6 5 | 1 1 1 2 | 17 15 | 339 | -0.012230 |
| 5 6 7 5 | 3 1 1 2 | 20 15 | 342 | -0.011618 |
| 5 6 7 5 | 6 1 1 2 | 23 15 | 345 | 0.011618 |
| 3 5 1 6 | 1 2 3 1 | 5 18 | 396 | -0.005349 |
| 3 5 1 6 | 2 2 3 1 | 6 18 | 397 | -0.005555 |
| 3 5 1 6 | 2 4 3 1 | 6 20 | 443 | 0.005618 |
| 1 5 3 6 | 2 2 1 1 | 9 18 | 400 | 0.005403 |
| 1 5 3 6 | 5 2 1 1 | 12 18 | 403 | -0.005403 |
| 1 5 3 6 | 2 4 1 1 | 9 20 | 446 | -0.006718 |
| 1 5 3 6 | 5 4 1 1 | 12 20 | 449 | 0.006718 |
| 7 5 5 6 | 1 1 2 1 | 15 17 | 383 | -0.011618 |
| 7 5 5 6 | 1 2 2 1 | 15 18 | 406 | 0.012230 |
| 7 5 5 6 | 1 5 2 1 | 15 21 | 475 | -0.011618 |
| 8 5 6 6 | 1 1 1 1 | 17 17 | 385 | 0.007278 |
| 8 5 6 6 | 1 5 1 1 | 17 21 | 477 | 0.007278 |
| 5 5 7 6 | 2 1 1 1 | 19 17 | 387 | -0.007871 |
| 5 5 7 6 | 3 2 1 1 | 20 18 | 411 | 0.007278 |
| 5 5 7 6 | 6 2 1 1 | 23 18 | 414 | -0.007278 |
| 5 5 7 6 | 3 4 1 1 | 20 20 | 457 | -0.007871 |
| 5 5 7 6 | 6 4 1 1 | 23 20 | 460 | 0.007871 |
| 5 5 7 6 | 2 5 1 1 | 19 21 | 479 | -0.007871 |
| 4 1 1 1 | 1 1 2 2 | 2 6 | 596 | -0.006156 |
| 3 1 2 1 | 1 1 1 2 | 4 6 | 598 | 0.006156 |
| 8 1 5 1 | 1 1 2 3 | 9 11 | 668 | -0.006667 |
| 7 1 6 1 | 2 3 1 2 | 11 8 | 631 | -0.005163 |
| 6 1 7 1 | 2 3 1 2 | 13 8 | 633 | 0.005163 |
| 6 2 7 2 | 1 1 1 1 | 12 16 | 736 | 0.006667 |
| 4 5 1 5 | 1 6 2 1 | 2 25 | 843 | 0.007637 |
| 4 5 1 5 | 1 1 1 2 | 1 26 | 855 | -0.009018 |
| 4 5 1 5 | 1 1 2 2 | 2 26 | 856 | -0.012378 |
| 4 5 1 5 | 1 1 3 2 | 3 26 | 857 | -0.005163 |
| 4 5 1 5 | 1 2 3 2 | 3 27 | 870 | -0.014039 |
| 4 5 1 5 | 1 6 3 2 | 3 31 | 922 | -0.006156 |
| 3 5 2 5 | 2 2 1 2 | 5 27 | 872 | 0.006179 |
| 2 5 3 5 | 1 1 1 2 | 6 26 | 860 | -0.017058 |
| 2 5 3 5 | 1 2 1 2 | 6 27 | 873 | -0.007637 |
| 2 5 3 5 | 1 6 1 2 | 6 31 | 925 | 0.009018 |
| 2 5 3 5 | 2 6 1 2 | 7 31 | 926 | 0.012378 |
| 8 5 5 5 | 1 1 1 2 | 8 26 | 862 | -0.012857 |
| 8 5 5 5 | 1 2 2 2 | 9 27 | 876 | 0.023754 |
| 8 5 5 5 | 1 6 1 2 | 8 31 | 927 | -0.005163 |
| 7 5 6 5 | 2 6 1 1 | 11 25 | 852 | -0.006156 |
| 7 5 6 5 | 2 2 1 2 | 11 27 | 878 | 0.023754 |
| 7 5 6 5 | 2 6 1 2 | 11 31 | 930 | 0.012857 |
| 6 5 7 5 | 2 5 1 1 | 13 24 | 841 | -0.007637 |
| 6 5 7 5 | 2 6 1 2 | 13 31 | 932 | 0.017058 |
| 4 6 1 6 | 1 2 1 1 | 1 33 | 946 | -0.023754 |
| 4 6 1 6 | 1 2 3 1 | 3 33 | 948 | -0.023754 |
| 8 6 5 6 | 1 1 1 1 | 8 32 | 940 | 0.014039 |
| 7 6 6 6 | 1 1 1 1 | 10 32 | 942 | -0.006179 |
| 7 6 6 6 | 2 1 1 1 | 11 32 | 943 | -0.007637 |
| 7 6 1 1 | 2 1 3 3 | 6 5 | 1082 | 0.005222 |
| 7 6 1 1 | 1 2 3 3 | 5 6 | 1104 | -0.005222 |
| 3 6 5 1 | 2 1 2 3 | 17 5 | 1093 | 0.007591 |
| 1 6 7 1 | 2 1 1 2 | 20 3 | 1050 | -0.006724 |
| 1 6 7 1 | 5 1 1 2 | 23 3 | 1053 | 0.006724 |
| 1 6 7 1 | 1 1 1 3 | 19 5 | 1095 | -0.006680 |
| 1 6 7 1 | 2 1 1 3 | 20 5 | 1096 | -0.007124 |
| 1 6 7 1 | 5 1 1 3 | 23 5 | 1099 | 0.007124 |
| 7 2 1 5 | 1 2 3 2 | 5 17 | 1357 | -0.007591 |
| 1 2 7 5 | 1 2 1 2 | 19 17 | 1371 | 0.005208 |
| 7 1 1 6 | 1 1 2 1 | 3 18 | 1378 | -0.006724 |
| 7 1 1 6 | 1 1 3 1 | 5 18 | 1380 | -0.007124 |
| 7 1 1 6 | 1 3 3 1 | 5 20 | 1426 | 0.006680 |
| 7 1 1 6 | 1 4 2 1 | 3 21 | 1447 | -0.006724 |
| 7 1 1 6 | 1 4 3 1 | 5 21 | 1449 | -0.007124 |
| 3 1 5 6 | 2 3 2 1 | 17 20 | 1438 | -0.005208 |
| 1 1 7 6 | 1 1 1 1 | 19 18 | 1394 | 0.007839 |
| 1 1 7 6 | 2 3 1 1 | 20 20 | 1441 | 0.007839 |
| 1 1 7 6 | 5 3 1 1 | 23 20 | 1444 | -0.007839 |
| 1 1 7 6 | 1 4 1 1 | 19 21 | 1463 | 0.007839 |
| 8 5 1 1 | 1 6 1 2 | 1 12 | 1657 | 0.011053 |
| 8 5 1 1 | 1 5 1 3 | 1 17 | 1722 | 0.012882 |
| 7 5 2 1 | 2 4 1 2 | 5 10 | 1635 | -0.019501 |
| 7 5 2 1 | 2 3 1 3 | 5 15 | 1700 | 0.010175 |
| 7 5 2 1 | 1 4 1 3 | 4 16 | 1712 | -0.013863 |
| 7 5 2 1 | 2 5 1 3 | 5 17 | 1726 | 0.015887 |
| 6 5 3 1 | 2 5 1 2 | 7 11 | 1650 | -0.012882 |
| 6 5 3 1 | 1 3 1 3 | 6 15 | 1701 | -0.011710 |
| 6 5 3 1 | 2 3 1 3 | 7 15 | 1702 | -0.007431 |
| 6 5 3 1 | 1 4 1 3 | 6 16 | 1714 | -0.013863 |
| 6 5 3 1 | 1 5 1 3 | 6 17 | 1727 | -0.011053 |
| 6 5 3 1 | 2 5 1 3 | 7 17 | 1728 | 0.018969 |
| 4 5 5 1 | 1 5 1 3 | 8 17 | 1729 | -0.013323 |
| 3 5 6 1 | 2 3 1 2 | 11 9 | 1628 | -0.010175 |
| 3 5 6 1 | 1 4 1 2 | 10 10 | 1640 | 0.013863 |
| 3 5 6 1 | 2 5 1 2 | 11 11 | 1654 | -0.018969 |
| 2 5 7 1 | 1 3 1 2 | 12 9 | 1629 | 0.011710 |
| 2 5 7 1 | 2 3 1 2 | 13 9 | 1630 | 0.007431 |
| 2 5 7 1 | 1 4 1 2 | 12 10 | 1642 | 0.013863 |
| 2 5 7 1 | 1 5 1 2 | 12 11 | 1655 | 0.013323 |
| 2 5 7 1 | 2 5 1 2 | 13 11 | 1656 | -0.015887 |
| 2 5 7 1 | 1 3 1 3 | 12 15 | 1707 | 0.019501 |
| 8 1 1 5 | 1 1 2 2 | 2 28 | 1866 | -0.005516 |
| 8 1 1 5 | 1 5 1 2 | 1 32 | 1917 | -0.008795 |
| 7 1 2 5 | 2 5 1 1 | 5 27 | 1856 | 0.006744 |
| 6 1 3 5 | 1 4 1 1 | 6 26 | 1844 | -0.006601 |
| 6 1 3 5 | 2 4 1 1 | 7 26 | 1845 | 0.008795 |
| 6 1 3 5 | 1 1 1 2 | 6 28 | 1870 | -0.007140 |
| 6 1 3 5 | 2 1 1 2 | 7 28 | 1871 | 0.008377 |
| 6 1 3 5 | 1 5 1 2 | 6 32 | 1922 | -0.009728 |
| 6 1 3 5 | 2 5 1 2 | 7 32 | 1923 | 0.015376 |
| 4 1 5 5 | 1 1 1 2 | 8 28 | 1872 | -0.007140 |
| 4 1 5 5 | 1 1 2 2 | 9 28 | 1873 | 0.010346 |
| 2 1 7 5 | 1 4 1 1 | 12 26 | 1850 | 0.009728 |
| 2 1 7 5 | 2 4 1 1 | 13 26 | 1851 | -0.015376 |
| 2 1 7 5 | 2 4 1 2 | 13 31 | 1916 | 0.006601 |
| 8 2 1 6 | 1 1 1 1 | 1 33 | 1930 | -0.006744 |
| 8 2 1 6 | 1 2 1 1 | 1 34 | 1943 | -0.010347 |
| 8 2 1 6 | 1 2 2 1 | 2 34 | 1944 | 0.007140 |
| 8 2 1 6 | 1 2 3 1 | 3 34 | 1945 | -0.008377 |
| 4 2 5 6 | 1 1 2 1 | 9 33 | 1938 | 0.005516 |
| 2 2 7 6 | 2 1 1 1 | 13 33 | 1942 | 0.007140 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9880
Printed all single excitations greater than 0.198369
Printed all double excitations greater than 0.005098
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 37.9161 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0984 %
Double Excitation Contribution : 1.9016 %
||T1||/||T2|| : 7.1825
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 | | 0.695062 |
| 7 6 | 1 1 | 10 | | 0.695060 |
+-----------------------------------------------------------------------------+
| 8 5 5 5 | 1 2 2 2 | 9 27 | 876 | 0.030636 |
| 4 6 1 6 | 1 2 3 1 | 3 33 | 948 | 0.030636 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.198089
Printed all double excitations greater than 0.027579
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 49.2584 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7172 %
Double Excitation Contribution : 7.2828 %
||T1||/||T2|| : 3.5680
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 | | 0.677507 |
| 3 2 | 1 1 | 4 | | 0.677590 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 17 18 | 408 | -0.158673 |
| 6 1 3 5 | 1 1 1 2 | 6 28 | 1870 | -0.070364 |
| 4 1 5 5 | 1 1 1 2 | 8 28 | 1872 | -0.055302 |
| 8 2 1 6 | 1 2 2 1 | 2 34 | 1944 | -0.070354 |
| 2 2 7 6 | 2 1 1 1 | 13 33 | 1942 | -0.055292 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9795
Printed all single excitations greater than 0.192579
Printed all double excitations greater than 0.053973
*******************************************************************************
--------------------------
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 1.3408767659 36.4871128544
2 1.3813451770 37.5883143382
3 1.7884637668 48.6665747047
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -196.912213823958098
@@ 4 2 -196.871745412818370
@@ 4 3 -196.464626823002249
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 36.4871 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5421 %
Double Excitation Contribution (+/-): 0.1097 % / 0.3483 %
||T1||/||T2|| : 14.7433
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 | | 0.690948 |
| 7 6 | 1 1 | 10 | | 0.690948 |
+-----------------------------------------------------------------------------+
| 7 2 5 1 | 1 2 2 3 | 15 6 | (-) 130 | 0.005338 |
| 8 2 6 1 | 1 1 1 2 | 17 3 | (+) 63 | 0.002739 |
| 8 2 6 1 | 1 2 1 3 | 17 6 | (-) 132 | 0.002835 |
| 5 2 7 1 | 1 1 1 2 | 18 3 | (+) 64 | -0.003047 |
| 5 2 7 1 | 1 1 1 2 | 18 3 | (-) 64 | 0.003234 |
| 5 2 7 1 | 1 1 1 3 | 18 5 | (+) 110 | 0.006329 |
| 5 2 7 1 | 2 2 1 3 | 19 6 | (-) 134 | -0.002778 |
| 7 1 5 2 | 1 1 2 1 | 15 7 | (+) 153 | 0.002782 |
| 7 1 5 2 | 1 1 2 1 | 15 7 | (-) 153 | 0.004924 |
| 7 1 5 2 | 1 3 2 1 | 15 9 | (+) 199 | 0.004958 |
| 7 1 5 2 | 1 4 2 1 | 15 10 | (+) 222 | 0.002731 |
| 7 1 5 2 | 1 4 2 1 | 15 10 | (-) 222 | 0.004495 |
| 8 1 6 2 | 1 4 1 1 | 17 10 | (-) 224 | 0.002710 |
| 5 1 7 2 | 2 1 1 1 | 19 7 | (-) 157 | -0.002904 |
| 5 1 7 2 | 2 4 1 1 | 19 10 | (-) 226 | -0.003395 |
| 3 6 1 5 | 2 1 3 2 | 6 15 | (-) 328 | -0.005338 |
| 1 6 3 5 | 1 1 1 2 | 8 15 | (+) 330 | 0.004958 |
| 1 6 3 5 | 2 1 1 2 | 9 15 | (+) 331 | -0.002731 |
| 1 6 3 5 | 2 1 1 2 | 9 15 | (-) 331 | 0.004495 |
| 1 6 3 5 | 5 1 1 2 | 12 15 | (+) 334 | 0.002782 |
| 1 6 3 5 | 5 1 1 2 | 12 15 | (-) 334 | -0.004924 |
| 8 6 6 5 | 1 1 1 2 | 17 15 | (-) 339 | 0.005703 |
| 5 6 7 5 | 1 1 1 2 | 18 15 | (-) 340 | -0.004480 |
| 5 6 7 5 | 3 1 1 2 | 20 15 | (-) 342 | 0.003913 |
| 5 6 7 5 | 6 1 1 2 | 23 15 | (-) 345 | -0.005746 |
| 3 5 1 6 | 1 2 2 1 | 3 18 | (+) 394 | 0.002739 |
| 3 5 1 6 | 2 2 3 1 | 6 18 | (-) 397 | -0.002835 |
| 3 5 1 6 | 1 3 2 1 | 3 19 | (+) 417 | -0.003047 |
| 3 5 1 6 | 1 3 2 1 | 3 19 | (-) 417 | -0.003234 |
| 3 5 1 6 | 1 3 3 1 | 5 19 | (+) 419 | 0.006329 |
| 3 5 1 6 | 2 4 3 1 | 6 20 | (-) 443 | 0.002778 |
| 1 5 3 6 | 2 2 1 1 | 9 18 | (-) 400 | 0.002710 |
| 1 5 3 6 | 2 4 1 1 | 9 20 | (-) 446 | -0.003395 |
| 1 5 3 6 | 5 4 1 1 | 12 20 | (-) 449 | 0.002904 |
| 7 5 5 6 | 1 1 2 1 | 15 17 | (-) 383 | 0.005746 |
| 7 5 5 6 | 1 2 2 1 | 15 18 | (-) 406 | -0.005703 |
| 7 5 5 6 | 1 3 2 1 | 15 19 | (-) 429 | 0.004480 |
| 7 5 5 6 | 1 5 2 1 | 15 21 | (-) 475 | 0.003913 |
| 8 5 6 6 | 1 5 1 1 | 17 21 | (-) 477 | 0.003581 |
| 5 5 7 6 | 3 2 1 1 | 20 18 | (-) 411 | 0.003581 |
| 5 5 7 6 | 3 4 1 1 | 20 20 | (-) 457 | -0.003895 |
| 5 5 7 6 | 2 5 1 1 | 19 21 | (+) 479 | -0.003914 |
| 5 5 7 6 | 2 5 1 1 | 19 21 | (-) 479 | -0.003895 |
| 3 1 2 1 | 2 4 1 3 | 5 14 | (+) 703 | -0.004708 |
| 2 1 3 1 | 2 1 1 3 | 7 11 | (+) 666 | -0.004409 |
| 8 1 5 1 | 1 1 2 3 | 9 11 | (+) 668 | 0.003174 |
| 4 2 1 2 | 1 2 1 1 | 1 17 | (+) 738 | -0.004409 |
| 6 2 7 2 | 1 1 1 1 | 12 16 | (+) 736 | 0.003174 |
| 8 3 5 3 | 1 2 1 1 | 8 19 | (+) 771 | -0.004708 |
| 4 5 1 5 | 1 1 1 2 | 1 26 | (+) 855 | -0.003038 |
| 4 5 1 5 | 1 1 1 2 | 1 26 | (-) 855 | 0.004618 |
| 4 5 1 5 | 1 1 2 2 | 2 26 | (+) 856 | -0.002976 |
| 4 5 1 5 | 1 1 2 2 | 2 26 | (-) 856 | 0.006389 |
| 4 5 1 5 | 1 2 3 2 | 3 27 | (-) 870 | 0.007174 |
| 4 5 1 5 | 1 6 3 2 | 3 31 | (-) 922 | -0.003059 |
| 3 5 2 5 | 1 2 1 2 | 4 27 | (+) 871 | -0.003316 |
| 3 5 2 5 | 2 2 1 2 | 5 27 | (-) 872 | -0.003210 |
| 2 5 3 5 | 1 1 1 2 | 6 26 | (-) 860 | 0.008486 |
| 2 5 3 5 | 2 1 1 2 | 7 26 | (+) 861 | -0.005901 |
| 2 5 3 5 | 1 2 1 2 | 6 27 | (-) 873 | 0.003796 |
| 2 5 3 5 | 1 6 1 2 | 6 31 | (+) 925 | -0.003038 |
| 2 5 3 5 | 1 6 1 2 | 6 31 | (-) 925 | 0.004618 |
| 2 5 3 5 | 2 6 1 2 | 7 31 | (+) 926 | -0.002976 |
| 2 5 3 5 | 2 6 1 2 | 7 31 | (-) 926 | 0.006389 |
| 8 5 5 5 | 1 1 1 2 | 8 26 | (+) 862 | -0.008112 |
| 8 5 5 5 | 1 1 1 2 | 8 26 | (-) 862 | 0.005779 |
| 8 5 5 5 | 1 2 2 2 | 9 27 | (-) 876 | -0.011885 |
| 7 5 6 5 | 2 6 1 1 | 11 25 | (-) 852 | 0.003059 |
| 7 5 6 5 | 2 2 1 2 | 11 27 | (-) 878 | -0.007361 |
| 7 5 6 5 | 2 6 1 2 | 11 31 | (+) 930 | -0.008112 |
| 7 5 6 5 | 2 6 1 2 | 11 31 | (-) 930 | 0.005779 |
| 6 5 7 5 | 2 6 1 2 | 13 31 | (-) 932 | 0.008486 |
| 4 6 1 6 | 1 1 1 1 | 1 32 | (+) 933 | -0.005901 |
| 4 6 1 6 | 1 2 1 1 | 1 33 | (-) 946 | -0.007361 |
| 4 6 1 6 | 1 2 3 1 | 3 33 | (-) 948 | -0.011885 |
| 8 6 5 6 | 1 1 1 1 | 8 32 | (-) 940 | 0.007174 |
| 8 6 5 6 | 1 1 2 1 | 9 32 | (+) 941 | -0.003316 |
| 7 6 6 6 | 1 1 1 1 | 10 32 | (-) 942 | -0.003210 |
| 7 6 6 6 | 2 1 1 1 | 11 32 | (-) 943 | -0.003796 |
| 8 6 2 1 | 1 1 1 2 | 7 3 | (-) 1037 | 0.002767 |
| 3 6 5 1 | 2 1 2 3 | 17 5 | (-) 1093 | -0.003701 |
| 1 6 7 1 | 5 1 1 2 | 23 3 | (-) 1053 | -0.003322 |
| 1 6 7 1 | 5 1 1 3 | 23 5 | (-) 1099 | -0.003566 |
| 7 5 1 2 | 1 2 2 1 | 3 8 | (-) 1148 | -0.002767 |
| 7 2 1 5 | 1 2 3 2 | 5 17 | (-) 1357 | 0.003701 |
| 7 1 1 6 | 1 1 2 1 | 3 18 | (-) 1378 | 0.003322 |
| 7 1 1 6 | 1 1 3 1 | 5 18 | (-) 1380 | 0.003566 |
| 1 1 7 6 | 2 3 1 1 | 20 20 | (-) 1441 | 0.003844 |
| 1 1 7 6 | 1 4 1 1 | 19 21 | (+) 1463 | 0.003266 |
| 1 1 7 6 | 1 4 1 1 | 19 21 | (-) 1463 | 0.003844 |
| 8 5 1 1 | 1 6 1 2 | 1 12 | (-) 1657 | -0.005181 |
| 8 5 1 1 | 1 5 1 3 | 1 17 | (-) 1722 | 0.006369 |
| 7 5 2 1 | 1 4 1 2 | 4 10 | (+) 1634 | 0.002999 |
| 7 5 2 1 | 2 4 1 2 | 5 10 | (+) 1635 | -0.009015 |
| 7 5 2 1 | 2 4 1 2 | 5 10 | (-) 1635 | 0.009431 |
| 7 5 2 1 | 2 3 1 3 | 5 15 | (-) 1700 | 0.004928 |
| 7 5 2 1 | 1 4 1 3 | 4 16 | (-) 1712 | -0.004352 |
| 7 5 2 1 | 2 5 1 3 | 5 17 | (-) 1726 | 0.006914 |
| 6 5 3 1 | 2 5 1 2 | 7 11 | (-) 1650 | 0.006369 |
| 6 5 3 1 | 1 3 1 3 | 6 15 | (+) 1701 | 0.003366 |
| 6 5 3 1 | 1 3 1 3 | 6 15 | (-) 1701 | -0.005548 |
| 6 5 3 1 | 2 3 1 3 | 7 15 | (-) 1702 | -0.003626 |
| 6 5 3 1 | 1 4 1 3 | 6 16 | (-) 1714 | -0.006851 |
| 6 5 3 1 | 1 5 1 3 | 6 17 | (-) 1727 | -0.005181 |
| 6 5 3 1 | 2 5 1 3 | 7 17 | (-) 1728 | 0.009913 |
| 4 5 5 1 | 1 5 1 3 | 8 17 | (-) 1729 | -0.006690 |
| 3 5 6 1 | 2 3 1 2 | 11 9 | (-) 1628 | 0.004928 |
| 3 5 6 1 | 1 4 1 2 | 10 10 | (-) 1640 | -0.006851 |
| 3 5 6 1 | 2 5 1 2 | 11 11 | (-) 1654 | 0.009913 |
| 3 5 6 1 | 2 3 1 3 | 11 15 | (+) 1706 | 0.002999 |
| 2 5 7 1 | 1 3 1 2 | 12 9 | (+) 1629 | 0.003366 |
| 2 5 7 1 | 1 3 1 2 | 12 9 | (-) 1629 | -0.005548 |
| 2 5 7 1 | 2 3 1 2 | 13 9 | (-) 1630 | -0.003626 |
| 2 5 7 1 | 1 4 1 2 | 12 10 | (-) 1642 | -0.004352 |
| 2 5 7 1 | 1 5 1 2 | 12 11 | (-) 1655 | -0.006690 |
| 2 5 7 1 | 2 5 1 2 | 13 11 | (-) 1656 | 0.006914 |
| 2 5 7 1 | 1 3 1 3 | 12 15 | (+) 1707 | -0.009015 |
| 2 5 7 1 | 1 3 1 3 | 12 15 | (-) 1707 | 0.009431 |
| 8 1 1 5 | 1 1 2 2 | 2 28 | (+) 1866 | -0.002950 |
| 8 1 1 5 | 1 5 1 2 | 1 32 | (-) 1917 | -0.003937 |
| 6 1 3 5 | 1 4 1 1 | 6 26 | (-) 1844 | 0.002753 |
| 6 1 3 5 | 2 4 1 1 | 7 26 | (-) 1845 | -0.003937 |
| 6 1 3 5 | 2 5 1 1 | 7 27 | (-) 1858 | -0.004487 |
| 6 1 3 5 | 2 1 1 2 | 7 28 | (-) 1871 | -0.003236 |
| 6 1 3 5 | 1 5 1 2 | 6 32 | (-) 1922 | -0.004802 |
| 6 1 3 5 | 2 5 1 2 | 7 32 | (-) 1923 | 0.006491 |
| 4 1 5 5 | 1 1 1 2 | 8 28 | (-) 1872 | 0.003751 |
| 4 1 5 5 | 1 1 2 2 | 9 28 | (+) 1873 | 0.003179 |
| 4 1 5 5 | 1 1 2 2 | 9 28 | (-) 1873 | -0.004694 |
| 2 1 7 5 | 1 4 1 1 | 12 26 | (-) 1850 | -0.004802 |
| 2 1 7 5 | 2 4 1 1 | 13 26 | (-) 1851 | 0.006491 |
| 2 1 7 5 | 2 4 1 2 | 13 31 | (-) 1916 | 0.002753 |
| 2 1 7 5 | 1 5 1 2 | 12 32 | (-) 1928 | -0.004487 |
| 8 2 1 6 | 1 2 1 1 | 1 34 | (-) 1943 | -0.004694 |
| 8 2 1 6 | 1 2 3 1 | 3 34 | (-) 1945 | -0.003236 |
| 4 2 5 6 | 1 1 2 1 | 9 33 | (+) 1938 | -0.002950 |
| 2 2 7 6 | 2 1 1 1 | 13 33 | (-) 1942 | 0.003751 |
| 3 3 6 7 | 1 2 1 1 | 10 36 | (+) 1978 | -0.003179 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9790
Printed all single excitations greater than 0.199542
Printed all double excitations greater than 0.002707
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 37.5883 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4122 %
Double Excitation Contribution (+/-): 0.1265 % / 0.4613 %
||T1||/||T2|| : 13.0043
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 | | 0.697166 |
| 7 6 | 1 1 | 10 | | -0.697166 |
+-----------------------------------------------------------------------------+
| 8 5 5 5 | 1 2 2 2 | 9 27 | (-) 876 | 0.015422 |
| 4 6 1 6 | 1 2 3 1 | 3 33 | (-) 948 | -0.015422 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9862
Printed all single excitations greater than 0.199411
Printed all double excitations greater than 0.015334
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 48.6666 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8314 %
Double Excitation Contribution (+/-): 0.2594 % / 0.9092 %
||T1||/||T2|| : 9.1965
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 | | 0.690444 |
| 3 2 | 1 1 | 4 | | 0.690443 |
+-----------------------------------------------------------------------------+
| 6 1 3 5 | 1 1 1 2 | 6 28 | (-) 1870 | 0.029161 |
| 8 2 1 6 | 1 2 2 1 | 2 34 | (-) 1944 | 0.029161 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.198828
Printed all double excitations greater than 0.021620
*******************************************************************************
--------------------------
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 1.1413985095 31.0590333777
2 1.2399822508 33.7416334409
3 1.3568359299 36.9213837970
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -197.111692080364975
@@ 5 2 -197.013108338999416
@@ 5 3 -196.896254659979405
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 31.0590 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2763 %
Double Excitation Contribution : 1.7237 %
||T1||/||T2|| : 7.5508
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 | | -0.699536 |
| 3 7 | 1 1 | 35 | | 0.699536 |
+-----------------------------------------------------------------------------+
| 6 6 2 6 | 2 1 1 1 | 20 32 | 1136 | 0.040651 |
| 6 7 2 7 | 2 1 1 1 | 20 34 | 1208 | -0.040651 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9910
Printed all single excitations greater than 0.198269
Printed all double excitations greater than 0.026258
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 33.7416 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0561 %
Double Excitation Contribution : 1.9439 %
||T1||/||T2|| : 7.1024
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 | | 0.690214 |
| 3 7 | 1 1 | 35 | | 0.690214 |
+-----------------------------------------------------------------------------+
| 6 6 2 6 | 2 1 1 1 | 20 32 | 1136 | -0.040985 |
| 7 6 3 6 | 2 1 1 1 | 22 32 | 1138 | -0.027971 |
| 5 7 1 7 | 6 1 3 1 | 18 34 | 1206 | -0.027971 |
| 6 7 2 7 | 2 1 1 1 | 20 34 | 1208 | -0.040985 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.198047
Printed all double excitations greater than 0.027885
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 36.9214 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3772 %
Double Excitation Contribution : 2.6228 %
||T1||/||T2|| : 6.0932
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 | | 0.978326 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 4 3 3 | 13 14 | 481 | -0.065157 |
| 6 1 2 1 | 2 3 1 3 | 20 13 | 452 | 0.035377 |
| 7 1 3 1 | 2 3 1 3 | 22 13 | 454 | 0.035377 |
| 3 1 7 1 | 1 2 1 3 | 35 12 | 431 | -0.039041 |
| 3 1 7 1 | 2 2 1 3 | 36 12 | 432 | -0.051047 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.197360
Printed all double excitations greater than 0.032390
*******************************************************************************
--------------------------
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 1.0513205252 28.6078867383
2 1.1031473300 30.0181658363
3 1.2989783016 35.3469976440
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -197.201770064657296
@@ 5 2 -197.149943259850971
@@ 5 3 -196.954112288274331
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 28.6079 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5755 %
Double Excitation Contribution (+/-): 0.1251 % / 0.2994 %
||T1||/||T2|| : 15.3165
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 | | 0.693751 |
| 3 7 | 1 1 | 35 | | 0.693751 |
+-----------------------------------------------------------------------------+
| 3 6 7 6 | 2 1 1 1 | 36 32 | (-) 1152 | -0.015086 |
| 3 7 7 7 | 2 1 1 1 | 36 34 | (-) 1224 | -0.015086 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9813
Printed all single excitations greater than 0.199575
Printed all double excitations greater than 0.013030
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 30.0182 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4939 %
Double Excitation Contribution (+/-): 0.1274 % / 0.3787 %
||T1||/||T2|| : 14.0213
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 | | 0.701870 |
| 3 7 | 1 1 | 35 | | -0.701870 |
+-----------------------------------------------------------------------------+
| 3 6 7 6 | 2 1 1 1 | 36 32 | (-) 1152 | -0.015928 |
| 3 7 7 7 | 2 1 1 1 | 36 34 | (-) 1224 | 0.015928 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9928
Printed all single excitations greater than 0.199493
Printed all double excitations greater than 0.014228
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 35.3470 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2572 %
Double Excitation Contribution (+/-): 0.2183 % / 0.5245 %
||T1||/||T2|| : 11.5600
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 | | 0.974948 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 4 3 3 | 13 14 | (-) 481 | -0.019660 |
| 6 1 2 1 | 2 3 1 3 | 20 13 | (-) 452 | -0.017901 |
| 7 1 3 1 | 2 3 1 3 | 22 13 | (-) 454 | -0.017901 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.199256
Printed all double excitations greater than 0.017237
*******************************************************************************
--------------------------
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 1.1062162515 30.1016754396
2 1.3701407973 37.2834276569
3 1.4695893745 39.9895611004
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -197.146874338303320
@@ 6 2 -196.882949792535470
@@ 6 3 -196.783501215328357
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 30.1017 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5699 %
Double Excitation Contribution : 2.4301 %
||T1||/||T2|| : 6.3364
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 | | 0.978191 |
+-----------------------------------------------------------------------------+
| 1 5 5 6 | 1 5 1 1 | 23 21 | 743 | -0.039479 |
| 2 5 6 6 | 1 5 1 1 | 33 21 | 753 | -0.032180 |
| 6 5 1 5 | 2 3 3 2 | 6 28 | 1455 | 0.053391 |
| 5 5 2 5 | 2 3 1 2 | 8 28 | 1457 | 0.037228 |
| 8 5 3 5 | 1 2 1 2 | 13 27 | 1439 | -0.033886 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9823
Printed all single excitations greater than 0.197555
Printed all double excitations greater than 0.031178
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 37.2834 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7275 %
Double Excitation Contribution : 2.2725 %
||T1||/||T2|| : 6.5578
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 | | 0.957149 |
| 5 2 | 1 1 | 7 | | 0.229061 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 2 3 2 1 | 29 9 | 317 | 0.033908 |
| 1 5 5 6 | 2 5 1 1 | 24 21 | 744 | -0.035556 |
| 1 5 6 5 | 1 4 1 2 | 18 29 | 1490 | 0.041380 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9863
Printed all single excitations greater than 0.197714
Printed all double excitations greater than 0.030150
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 39.9896 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6346 %
Double Excitation Contribution : 4.3654 %
||T1||/||T2|| : 4.6805
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 | | -0.207699 |
| 5 2 | 1 1 | 7 | | 0.938172 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 1 3 2 1 | 28 9 | 316 | -0.058554 |
| 2 5 6 6 | 1 5 1 1 | 33 21 | 753 | -0.088899 |
| 5 8 1 7 | 1 1 2 1 | 7 23 | 799 | -0.055864 |
| 6 1 1 1 | 2 1 3 3 | 6 11 | 1064 | -0.055456 |
| 5 1 2 1 | 6 1 1 3 | 12 11 | 1070 | 0.053966 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9715
Printed all single excitations greater than 0.195586
Printed all double excitations greater than 0.041787
*******************************************************************************
--------------------------
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 1.0982027410 29.8836167267
2 1.3094963597 35.6332085655
3 1.4395572163 39.1723445046
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -197.154887848797955
@@ 6 2 -196.943594230125910
@@ 6 3 -196.813533373542128
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 29.8836 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3774 %
Double Excitation Contribution (+/-): 0.1326 % / 0.4900 %
||T1||/||T2|| : 12.6340
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 | | 0.987263 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 2 3 3 2 | 6 28 | (-) 1455 | -0.022875 |
| 5 5 2 5 | 2 3 1 2 | 8 28 | (-) 1457 | -0.019201 |
| 8 5 3 5 | 1 2 1 2 | 13 27 | (-) 1439 | 0.018063 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9879
Printed all single excitations greater than 0.199376
Printed all double excitations greater than 0.015781
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 35.6332 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3204 %
Double Excitation Contribution (+/-): 0.1752 % / 0.5044 %
||T1||/||T2|| : 12.0888
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 | | 0.923457 |
| 5 2 | 1 1 | 7 | | 0.348449 |
+-----------------------------------------------------------------------------+
| 2 5 6 6 | 1 5 1 1 | 33 21 | (-) 753 | -0.017835 |
| 1 5 6 5 | 1 4 1 2 | 18 29 | (-) 1490 | -0.018674 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9873
Printed all single excitations greater than 0.199319
Printed all double excitations greater than 0.016488
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 39.1723 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7289 %
Double Excitation Contribution (+/-): 0.2892 % / 0.9819 %
||T1||/||T2|| : 8.8132
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 | | -0.341482 |
| 5 2 | 1 1 | 7 | | 0.901221 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 6 3 1 1 | 6 9 | (+) 294 | 0.026060 |
| 1 1 5 2 | 1 3 2 1 | 28 9 | (-) 316 | -0.031604 |
| 2 5 6 6 | 1 5 1 1 | 33 21 | (-) 753 | -0.038424 |
| 5 8 1 7 | 1 1 2 1 | 7 23 | (-) 799 | -0.027755 |
| 5 1 2 1 | 6 1 1 3 | 12 11 | (-) 1070 | -0.023161 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9661
Printed all single excitations greater than 0.198725
Printed all double excitations greater than 0.022548
*******************************************************************************
--------------------------
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 1.1062162515 30.1016754396
2 1.3701407973 37.2834276569
3 1.4695893745 39.9895611004
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -197.146874338303348
@@ 7 2 -196.882949792535499
@@ 7 3 -196.783501215328357
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 30.1017 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5699 %
Double Excitation Contribution : 2.4301 %
||T1||/||T2|| : 6.3364
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 | | 0.978191 |
+-----------------------------------------------------------------------------+
| 5 5 1 7 | 2 6 2 1 | 8 23 | 800 | -0.032180 |
| 2 5 6 7 | 2 5 1 1 | 34 22 | 790 | -0.039479 |
| 7 5 1 5 | 2 4 2 2 | 4 29 | 1775 | -0.033886 |
| 4 5 6 5 | 1 4 1 2 | 18 29 | 1789 | 0.037228 |
| 1 5 7 5 | 2 4 1 2 | 20 29 | 1791 | 0.053391 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9823
Printed all single excitations greater than 0.197555
Printed all double excitations greater than 0.031178
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 37.2834 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7275 %
Double Excitation Contribution : 2.2725 %
||T1||/||T2|| : 6.5578
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 | | 0.957149 |
| 5 3 | 1 1 | 8 | | 0.229061 |
+-----------------------------------------------------------------------------+
| 1 1 5 3 | 3 2 2 1 | 30 9 | 318 | 0.033908 |
| 3 5 7 7 | 1 5 1 1 | 35 22 | 791 | -0.035556 |
| 5 5 3 5 | 2 6 1 2 | 9 31 | 1826 | 0.041380 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9863
Printed all single excitations greater than 0.197714
Printed all double excitations greater than 0.030150
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 39.9896 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6346 %
Double Excitation Contribution : 4.3654 %
||T1||/||T2|| : 4.6805
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 | | -0.207699 |
| 5 3 | 1 1 | 8 | | 0.938172 |
+-----------------------------------------------------------------------------+
| 1 1 5 3 | 2 2 2 1 | 29 9 | 317 | -0.058554 |
| 5 5 1 7 | 2 6 2 1 | 8 23 | 800 | -0.088899 |
| 2 5 6 7 | 2 4 1 1 | 34 21 | 754 | -0.055864 |
| 7 1 1 1 | 1 3 2 3 | 3 13 | 1406 | 0.053966 |
| 4 1 6 1 | 1 2 1 3 | 18 12 | 1398 | -0.055456 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9715
Printed all single excitations greater than 0.195586
Printed all double excitations greater than 0.041787
*******************************************************************************
--------------------------
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 1.0982027410 29.8836167267
2 1.3094963597 35.6332085655
3 1.4395572163 39.1723445046
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -197.154887848797955
@@ 7 2 -196.943594230125910
@@ 7 3 -196.813533373542128
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 29.8836 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3774 %
Double Excitation Contribution (+/-): 0.1326 % / 0.4900 %
||T1||/||T2|| : 12.6340
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 | | 0.987263 |
+-----------------------------------------------------------------------------+
| 7 5 1 5 | 2 4 2 2 | 4 29 | (-) 1775 | 0.018063 |
| 4 5 6 5 | 1 4 1 2 | 18 29 | (-) 1789 | -0.019201 |
| 1 5 7 5 | 2 4 1 2 | 20 29 | (-) 1791 | -0.022875 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9879
Printed all single excitations greater than 0.199376
Printed all double excitations greater than 0.015781
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 35.6332 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3204 %
Double Excitation Contribution (+/-): 0.1752 % / 0.5044 %
||T1||/||T2|| : 12.0888
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 | | 0.923457 |
| 5 3 | 1 1 | 8 | | 0.348449 |
+-----------------------------------------------------------------------------+
| 5 5 1 7 | 2 6 2 1 | 8 23 | (-) 800 | -0.017835 |
| 5 5 3 5 | 2 6 1 2 | 9 31 | (-) 1826 | -0.018674 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9873
Printed all single excitations greater than 0.199319
Printed all double excitations greater than 0.016488
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 39.1723 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7289 %
Double Excitation Contribution (+/-): 0.2892 % / 0.9819 %
||T1||/||T2|| : 8.8132
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 | | -0.341482 |
| 5 3 | 1 1 | 8 | | 0.901221 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 1 2 2 1 | 7 9 | (+) 295 | 0.026060 |
| 1 1 5 3 | 2 2 2 1 | 29 9 | (-) 317 | -0.031604 |
| 5 5 1 7 | 2 6 2 1 | 8 23 | (-) 800 | -0.038424 |
| 2 5 6 7 | 2 4 1 1 | 34 21 | (-) 754 | -0.027755 |
| 7 1 1 1 | 1 3 2 3 | 3 13 | (-) 1406 | -0.023161 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9661
Printed all single excitations greater than 0.198725
Printed all double excitations greater than 0.022548
*******************************************************************************
--------------------------
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 1.1390486133 30.9950894509
2 1.1413985092 31.0590333692
3 2.0622897232 56.1177580103
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -197.114041976508702
@@ 8 2 -197.111692080677756
@@ 8 3 -196.190800866629900
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 30.9951 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3413 %
Double Excitation Contribution : 1.6587 %
||T1||/||T2|| : 7.7000
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 | | 0.699374 |
| 3 6 | 1 1 | 10 | | -0.699374 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 4 1 2 3 | 10 3 | 82 | 0.011198 |
| 5 4 1 1 | 6 1 2 3 | 12 3 | 84 | -0.011198 |
| 5 4 1 1 | 4 1 3 3 | 16 3 | 88 | 0.006751 |
| 5 4 1 1 | 6 1 3 3 | 18 3 | 90 | -0.006751 |
| 1 4 5 1 | 1 1 1 3 | 23 3 | 95 | -0.012743 |
| 1 4 5 1 | 3 1 1 3 | 25 3 | 97 | 0.012743 |
| 1 4 5 1 | 2 1 2 3 | 29 3 | 101 | -0.008951 |
| 1 4 5 1 | 4 1 2 3 | 31 3 | 103 | 0.008951 |
| 3 4 7 1 | 2 1 1 3 | 36 3 | 108 | -0.008010 |
| 5 3 1 2 | 2 1 1 1 | 2 4 | 110 | 0.008010 |
| 7 3 3 2 | 2 2 1 1 | 22 5 | 166 | -0.007328 |
| 1 3 5 2 | 2 2 1 1 | 24 5 | 168 | 0.007328 |
| 1 3 5 2 | 2 2 2 1 | 29 5 | 173 | 0.020755 |
| 1 3 5 2 | 4 2 2 1 | 31 5 | 175 | -0.020755 |
| 3 3 7 2 | 1 2 1 1 | 35 5 | 179 | 0.014490 |
| 5 2 1 3 | 1 1 1 1 | 1 6 | 181 | -0.014490 |
| 7 2 3 3 | 2 2 1 1 | 22 7 | 238 | -0.016529 |
| 1 2 5 3 | 2 2 1 1 | 24 7 | 240 | 0.012680 |
| 1 2 5 3 | 1 2 2 1 | 28 7 | 244 | -0.005540 |
| 1 2 5 3 | 3 2 2 1 | 30 7 | 246 | 0.007042 |
| 5 8 1 5 | 6 1 2 1 | 12 8 | 264 | -0.012680 |
| 5 8 1 5 | 2 1 3 1 | 14 8 | 266 | 0.016529 |
| 5 8 1 5 | 6 1 3 1 | 18 8 | 270 | -0.007042 |
| 6 8 2 5 | 2 1 1 1 | 20 8 | 272 | 0.005540 |
| 5 7 1 6 | 2 2 2 1 | 8 11 | 368 | 0.013275 |
| 5 7 1 6 | 4 2 2 1 | 10 11 | 370 | -0.013275 |
| 5 7 1 6 | 2 2 3 1 | 14 11 | 374 | 0.006089 |
| 5 7 1 6 | 4 2 3 1 | 16 11 | 376 | -0.006089 |
| 5 6 1 7 | 1 2 1 1 | 1 13 | 433 | -0.014550 |
| 5 6 1 7 | 3 2 1 1 | 3 13 | 435 | 0.011651 |
| 5 6 1 7 | 1 2 2 1 | 7 13 | 439 | -0.008623 |
| 5 6 1 7 | 3 2 2 1 | 9 13 | 441 | 0.010318 |
| 5 6 1 7 | 6 2 2 1 | 12 13 | 444 | -0.006769 |
| 5 6 1 7 | 2 2 3 1 | 14 13 | 446 | 0.017377 |
| 5 6 1 7 | 4 2 3 1 | 16 13 | 448 | -0.019692 |
| 6 6 2 7 | 1 2 1 1 | 19 13 | 451 | -0.007695 |
| 7 6 3 7 | 2 1 1 1 | 22 12 | 418 | 0.006769 |
| 7 6 3 7 | 2 2 1 1 | 22 13 | 454 | -0.009973 |
| 1 6 5 7 | 2 1 1 1 | 24 12 | 420 | 0.019692 |
| 1 6 5 7 | 4 1 1 1 | 26 12 | 422 | -0.017377 |
| 1 6 5 7 | 2 1 2 1 | 29 12 | 425 | 0.007695 |
| 1 6 5 7 | 3 1 2 1 | 30 12 | 426 | 0.009973 |
| 1 6 5 7 | 5 2 1 1 | 27 13 | 459 | -0.011651 |
| 1 6 5 7 | 2 2 2 1 | 29 13 | 461 | 0.014550 |
| 2 6 6 7 | 1 2 1 1 | 33 13 | 465 | -0.010318 |
| 3 6 7 7 | 1 2 1 1 | 35 13 | 467 | 0.008623 |
| 6 3 1 1 | 1 2 3 3 | 5 6 | 588 | -0.005231 |
| 6 4 1 2 | 1 1 2 1 | 3 7 | 609 | 0.005276 |
| 6 7 1 5 | 2 2 3 2 | 6 16 | 819 | 0.011057 |
| 5 7 2 5 | 1 2 1 2 | 7 16 | 820 | 0.009752 |
| 5 7 2 5 | 2 2 1 2 | 8 16 | 821 | -0.005949 |
| 5 7 2 5 | 4 2 1 2 | 10 16 | 823 | 0.009752 |
| 2 7 5 5 | 2 2 2 2 | 17 16 | 830 | 0.011277 |
| 1 7 6 5 | 1 2 1 2 | 18 16 | 831 | -0.010885 |
| 1 7 6 5 | 4 2 1 2 | 21 16 | 834 | 0.011277 |
| 6 8 1 6 | 1 1 3 1 | 5 17 | 841 | -0.007620 |
| 6 5 1 7 | 1 2 3 1 | 5 19 | 887 | 0.009158 |
| 6 5 1 7 | 2 2 3 1 | 6 19 | 888 | 0.006825 |
| 6 5 1 7 | 1 3 2 1 | 3 20 | 908 | 0.007043 |
| 6 5 1 7 | 1 3 3 1 | 5 20 | 910 | 0.006756 |
| 6 5 1 7 | 1 6 2 1 | 3 23 | 977 | -0.007043 |
| 6 5 1 7 | 1 6 3 1 | 5 23 | 979 | -0.006756 |
| 5 5 2 7 | 2 1 1 1 | 8 18 | 867 | 0.007183 |
| 5 5 2 7 | 1 2 1 1 | 7 19 | 889 | 0.007742 |
| 5 5 2 7 | 2 2 1 1 | 8 19 | 890 | -0.008063 |
| 5 5 2 7 | 4 2 1 1 | 10 19 | 892 | 0.007742 |
| 2 5 5 7 | 2 2 2 1 | 17 19 | 899 | 0.008507 |
| 1 5 6 7 | 1 1 1 1 | 18 18 | 877 | 0.006205 |
| 1 5 6 7 | 2 1 1 1 | 19 18 | 878 | -0.006164 |
| 1 5 6 7 | 1 2 1 1 | 18 19 | 900 | -0.006239 |
| 1 5 6 7 | 2 2 1 1 | 19 19 | 901 | 0.006569 |
| 1 5 6 7 | 4 2 1 1 | 21 19 | 903 | 0.008507 |
| 1 5 6 7 | 1 3 1 1 | 18 20 | 923 | 0.005634 |
| 1 5 6 7 | 3 3 1 1 | 20 20 | 925 | -0.006726 |
| 1 5 6 7 | 1 6 1 1 | 18 23 | 992 | -0.005634 |
| 1 5 6 7 | 3 6 1 1 | 20 23 | 994 | 0.006726 |
| 7 2 1 1 | 1 2 3 3 | 5 6 | 1117 | 0.005231 |
| 7 1 1 2 | 1 2 2 1 | 3 8 | 1161 | -0.005276 |
| 7 6 1 5 | 2 2 3 2 | 6 16 | 1348 | -0.011057 |
| 8 6 2 5 | 1 2 1 2 | 7 16 | 1349 | 0.005949 |
| 5 6 3 5 | 2 2 1 2 | 9 16 | 1351 | 0.009752 |
| 5 6 3 5 | 5 2 1 2 | 12 16 | 1354 | -0.009752 |
| 3 6 5 5 | 2 2 2 2 | 17 16 | 1359 | 0.010885 |
| 1 6 7 5 | 2 2 1 2 | 20 16 | 1362 | 0.011277 |
| 1 6 7 5 | 5 2 1 2 | 23 16 | 1365 | -0.011277 |
| 7 5 1 6 | 1 1 3 1 | 5 17 | 1370 | 0.007620 |
| 7 5 1 6 | 1 2 2 1 | 3 18 | 1391 | 0.007043 |
| 7 5 1 6 | 1 2 3 1 | 5 18 | 1393 | 0.006756 |
| 7 5 1 6 | 1 4 3 1 | 5 20 | 1439 | -0.009158 |
| 7 5 1 6 | 2 4 3 1 | 6 20 | 1440 | -0.006825 |
| 7 5 1 6 | 1 5 2 1 | 3 21 | 1460 | 0.007043 |
| 7 5 1 6 | 1 5 3 1 | 5 21 | 1462 | 0.006756 |
| 8 5 2 6 | 1 3 1 1 | 7 19 | 1418 | -0.007183 |
| 8 5 2 6 | 1 4 1 1 | 7 20 | 1441 | 0.008063 |
| 5 5 3 6 | 2 4 1 1 | 9 20 | 1443 | 0.007742 |
| 5 5 3 6 | 5 4 1 1 | 12 20 | 1446 | -0.007742 |
| 3 5 5 6 | 2 2 2 1 | 17 18 | 1405 | 0.005634 |
| 3 5 5 6 | 2 3 2 1 | 17 19 | 1428 | -0.006205 |
| 3 5 5 6 | 2 4 2 1 | 17 20 | 1451 | 0.006239 |
| 3 5 5 6 | 2 5 2 1 | 17 21 | 1474 | 0.005634 |
| 4 5 6 6 | 1 3 1 1 | 18 19 | 1429 | 0.006164 |
| 4 5 6 6 | 1 4 1 1 | 18 20 | 1452 | -0.006569 |
| 1 5 7 6 | 1 2 1 1 | 19 18 | 1407 | -0.006726 |
| 1 5 7 6 | 2 4 1 1 | 20 20 | 1454 | 0.008507 |
| 1 5 7 6 | 5 4 1 1 | 23 20 | 1457 | -0.008507 |
| 1 5 7 6 | 1 5 1 1 | 19 21 | 1476 | -0.006726 |
| 8 5 1 5 | 1 1 2 2 | 2 26 | 1853 | 0.013213 |
| 8 5 1 5 | 1 2 3 2 | 3 27 | 1867 | 0.009440 |
| 8 5 1 5 | 1 6 3 2 | 3 31 | 1919 | 0.006769 |
| 7 5 2 5 | 1 2 1 2 | 4 27 | 1868 | 0.006817 |
| 7 5 2 5 | 2 2 1 2 | 5 27 | 1869 | -0.006196 |
| 6 5 3 5 | 1 1 1 2 | 6 26 | 1857 | 0.015546 |
| 6 5 3 5 | 1 2 1 2 | 6 27 | 1870 | 0.007695 |
| 6 5 3 5 | 2 6 1 2 | 7 31 | 1923 | -0.013213 |
| 4 5 5 5 | 1 1 1 2 | 8 26 | 1859 | 0.017862 |
| 4 5 5 5 | 1 2 2 2 | 9 27 | 1873 | -0.024774 |
| 3 5 6 5 | 2 6 1 1 | 11 25 | 1849 | 0.006769 |
| 3 5 6 5 | 2 2 1 2 | 11 27 | 1875 | -0.017790 |
| 3 5 6 5 | 2 6 1 2 | 11 31 | 1927 | -0.017862 |
| 2 5 7 5 | 2 6 1 2 | 13 31 | 1929 | -0.015546 |
| 8 6 1 6 | 1 2 1 1 | 1 33 | 1943 | 0.017790 |
| 8 6 1 6 | 1 2 3 1 | 3 33 | 1945 | 0.024774 |
| 4 6 5 6 | 1 1 1 1 | 8 32 | 1937 | -0.009440 |
| 4 6 5 6 | 1 1 2 1 | 9 32 | 1938 | -0.006817 |
| 3 6 6 6 | 1 1 1 1 | 10 32 | 1939 | 0.006196 |
| 3 6 6 6 | 2 1 1 1 | 11 32 | 1940 | 0.007695 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9962
Printed all single excitations greater than 0.198334
Printed all double excitations greater than 0.005152
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 31.0590 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2763 %
Double Excitation Contribution : 1.7237 %
||T1||/||T2|| : 7.5508
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 | | 0.699536 |
| 3 6 | 1 1 | 10 | | 0.699537 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 4 1 2 3 | 10 3 | 82 | -0.011184 |
| 5 4 1 1 | 6 1 2 3 | 12 3 | 84 | -0.011184 |
| 5 4 1 1 | 4 1 3 3 | 16 3 | 88 | -0.006942 |
| 5 4 1 1 | 6 1 3 3 | 18 3 | 90 | -0.006942 |
| 1 4 5 1 | 1 1 1 3 | 23 3 | 95 | 0.012673 |
| 1 4 5 1 | 3 1 1 3 | 25 3 | 97 | 0.012673 |
| 1 4 5 1 | 2 1 2 3 | 29 3 | 101 | 0.009236 |
| 1 4 5 1 | 4 1 2 3 | 31 3 | 103 | 0.009236 |
| 3 4 7 1 | 2 1 1 3 | 36 3 | 108 | 0.008048 |
| 5 3 1 2 | 2 1 1 1 | 2 4 | 110 | 0.008048 |
| 7 3 3 2 | 2 2 1 1 | 22 5 | 166 | 0.007374 |
| 1 3 5 2 | 2 2 1 1 | 24 5 | 168 | 0.007374 |
| 1 3 5 2 | 2 2 2 1 | 29 5 | 173 | -0.020934 |
| 1 3 5 2 | 4 2 2 1 | 31 5 | 175 | -0.020934 |
| 3 3 7 2 | 1 2 1 1 | 35 5 | 179 | -0.014827 |
| 5 2 1 3 | 1 1 1 1 | 1 6 | 181 | -0.014827 |
| 7 2 3 3 | 2 2 1 1 | 22 7 | 238 | 0.017023 |
| 1 2 5 3 | 2 2 1 1 | 24 7 | 240 | 0.012954 |
| 1 2 5 3 | 1 2 2 1 | 28 7 | 244 | 0.005288 |
| 1 2 5 3 | 3 2 2 1 | 30 7 | 246 | 0.007147 |
| 5 8 1 5 | 6 1 2 1 | 12 8 | 264 | 0.012954 |
| 5 8 1 5 | 2 1 3 1 | 14 8 | 266 | 0.017023 |
| 5 8 1 5 | 6 1 3 1 | 18 8 | 270 | 0.007147 |
| 6 8 2 5 | 2 1 1 1 | 20 8 | 272 | 0.005288 |
| 5 7 1 6 | 2 2 2 1 | 8 11 | 368 | -0.013790 |
| 5 7 1 6 | 4 2 2 1 | 10 11 | 370 | -0.013790 |
| 5 7 1 6 | 2 2 3 1 | 14 11 | 374 | -0.006131 |
| 5 7 1 6 | 4 2 3 1 | 16 11 | 376 | -0.006131 |
| 5 6 1 7 | 1 2 1 1 | 1 13 | 433 | 0.014638 |
| 5 6 1 7 | 3 2 1 1 | 3 13 | 435 | 0.011552 |
| 5 6 1 7 | 1 2 2 1 | 7 13 | 439 | 0.008832 |
| 5 6 1 7 | 3 2 2 1 | 9 13 | 441 | 0.011238 |
| 5 6 1 7 | 2 2 3 1 | 14 13 | 446 | -0.018766 |
| 5 6 1 7 | 4 2 3 1 | 16 13 | 448 | -0.024148 |
| 1 6 5 7 | 2 1 1 1 | 24 12 | 420 | -0.024148 |
| 1 6 5 7 | 4 1 1 1 | 26 12 | 422 | -0.018766 |
| 1 6 5 7 | 5 2 1 1 | 27 13 | 459 | 0.011552 |
| 1 6 5 7 | 2 2 2 1 | 29 13 | 461 | 0.014638 |
| 2 6 6 7 | 1 2 1 1 | 33 13 | 465 | 0.011238 |
| 3 6 7 7 | 1 2 1 1 | 35 13 | 467 | 0.008832 |
| 6 4 1 2 | 1 1 2 1 | 3 7 | 609 | -0.005380 |
| 6 7 1 5 | 1 2 2 2 | 3 16 | 816 | -0.005644 |
| 6 7 1 5 | 2 2 3 2 | 6 16 | 819 | 0.010845 |
| 5 7 2 5 | 1 2 1 2 | 7 16 | 820 | 0.009668 |
| 5 7 2 5 | 2 2 1 2 | 8 16 | 821 | -0.005566 |
| 5 7 2 5 | 4 2 1 2 | 10 16 | 823 | 0.009543 |
| 2 7 5 5 | 2 2 2 2 | 17 16 | 830 | 0.008550 |
| 1 7 6 5 | 1 2 1 2 | 18 16 | 831 | -0.010546 |
| 1 7 6 5 | 4 2 1 2 | 21 16 | 834 | 0.011103 |
| 6 8 1 6 | 1 1 3 1 | 5 17 | 841 | 0.007435 |
| 6 5 1 7 | 1 2 3 1 | 5 19 | 887 | -0.009451 |
| 6 5 1 7 | 2 2 3 1 | 6 19 | 888 | -0.006649 |
| 6 5 1 7 | 1 3 2 1 | 3 20 | 908 | -0.007013 |
| 6 5 1 7 | 1 3 3 1 | 5 20 | 910 | -0.006646 |
| 6 5 1 7 | 1 6 3 1 | 5 23 | 979 | 0.005417 |
| 5 5 2 7 | 2 1 1 1 | 8 18 | 867 | -0.005740 |
| 5 5 2 7 | 1 2 1 1 | 7 19 | 889 | -0.007514 |
| 5 5 2 7 | 2 2 1 1 | 8 19 | 890 | 0.007126 |
| 5 5 2 7 | 4 2 1 1 | 10 19 | 892 | -0.007460 |
| 2 5 5 7 | 2 2 2 1 | 17 19 | 899 | -0.008384 |
| 1 5 6 7 | 1 1 1 1 | 18 18 | 877 | -0.010735 |
| 1 5 6 7 | 2 1 1 1 | 19 18 | 878 | 0.009867 |
| 1 5 6 7 | 1 2 1 1 | 18 19 | 900 | 0.010036 |
| 1 5 6 7 | 2 2 1 1 | 19 19 | 901 | -0.011361 |
| 1 5 6 7 | 1 6 1 1 | 18 23 | 992 | -0.005444 |
| 1 5 6 7 | 3 6 1 1 | 20 23 | 994 | 0.006614 |
| 7 1 1 2 | 1 2 2 1 | 3 8 | 1161 | -0.005380 |
| 7 6 1 5 | 1 2 2 2 | 3 16 | 1345 | -0.005644 |
| 7 6 1 5 | 2 2 3 2 | 6 16 | 1348 | 0.010845 |
| 8 6 2 5 | 1 2 1 2 | 7 16 | 1349 | -0.005566 |
| 5 6 3 5 | 2 2 1 2 | 9 16 | 1351 | -0.009543 |
| 5 6 3 5 | 5 2 1 2 | 12 16 | 1354 | 0.009668 |
| 3 6 5 5 | 2 2 2 2 | 17 16 | 1359 | -0.010546 |
| 1 6 7 5 | 2 2 1 2 | 20 16 | 1362 | -0.011103 |
| 1 6 7 5 | 5 2 1 2 | 23 16 | 1365 | 0.008550 |
| 7 5 1 6 | 1 1 3 1 | 5 17 | 1370 | 0.007435 |
| 7 5 1 6 | 1 2 3 1 | 5 18 | 1393 | 0.005417 |
| 7 5 1 6 | 1 4 3 1 | 5 20 | 1439 | -0.009451 |
| 7 5 1 6 | 2 4 3 1 | 6 20 | 1440 | -0.006649 |
| 7 5 1 6 | 1 5 2 1 | 3 21 | 1460 | 0.007013 |
| 7 5 1 6 | 1 5 3 1 | 5 21 | 1462 | 0.006646 |
| 8 5 2 6 | 1 3 1 1 | 7 19 | 1418 | -0.005740 |
| 8 5 2 6 | 1 4 1 1 | 7 20 | 1441 | 0.007126 |
| 5 5 3 6 | 2 4 1 1 | 9 20 | 1443 | 0.007460 |
| 5 5 3 6 | 5 4 1 1 | 12 20 | 1446 | -0.007514 |
| 3 5 5 6 | 2 2 2 1 | 17 18 | 1405 | -0.005444 |
| 3 5 5 6 | 2 3 2 1 | 17 19 | 1428 | -0.010735 |
| 3 5 5 6 | 2 4 2 1 | 17 20 | 1451 | 0.010036 |
| 4 5 6 6 | 1 3 1 1 | 18 19 | 1429 | 0.009867 |
| 4 5 6 6 | 1 4 1 1 | 18 20 | 1452 | -0.011361 |
| 1 5 7 6 | 1 2 1 1 | 19 18 | 1407 | 0.006614 |
| 1 5 7 6 | 5 4 1 1 | 23 20 | 1457 | -0.008384 |
| 8 5 1 5 | 1 1 2 2 | 2 26 | 1853 | -0.013372 |
| 8 5 1 5 | 1 2 3 2 | 3 27 | 1867 | -0.009215 |
| 8 5 1 5 | 1 6 3 2 | 3 31 | 1919 | 0.006720 |
| 7 5 2 5 | 1 2 1 2 | 4 27 | 1868 | -0.007026 |
| 7 5 2 5 | 2 2 1 2 | 5 27 | 1869 | 0.006208 |
| 6 5 3 5 | 1 1 1 2 | 6 26 | 1857 | -0.020497 |
| 6 5 3 5 | 1 2 1 2 | 6 27 | 1870 | -0.007611 |
| 6 5 3 5 | 2 6 1 2 | 7 31 | 1923 | -0.013372 |
| 4 5 5 5 | 1 1 1 2 | 8 26 | 1859 | -0.017891 |
| 4 5 5 5 | 1 2 2 2 | 9 27 | 1873 | 0.025289 |
| 3 5 6 5 | 2 6 1 1 | 11 25 | 1849 | -0.006720 |
| 3 5 6 5 | 2 2 1 2 | 11 27 | 1875 | 0.016859 |
| 3 5 6 5 | 2 6 1 2 | 11 31 | 1927 | -0.017891 |
| 2 5 7 5 | 2 6 1 2 | 13 31 | 1929 | -0.020497 |
| 8 6 1 6 | 1 2 1 1 | 1 33 | 1943 | 0.016859 |
| 8 6 1 6 | 1 2 3 1 | 3 33 | 1945 | 0.025289 |
| 4 6 5 6 | 1 1 1 1 | 8 32 | 1937 | -0.009215 |
| 4 6 5 6 | 1 1 2 1 | 9 32 | 1938 | -0.007026 |
| 3 6 6 6 | 1 1 1 1 | 10 32 | 1939 | 0.006208 |
| 3 6 6 6 | 2 1 1 1 | 11 32 | 1940 | 0.007611 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9967
Printed all single excitations greater than 0.198269
Printed all double excitations greater than 0.005252
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 56.1178 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8733 %
Double Excitation Contribution : 4.1267 %
||T1||/||T2|| : 4.8200
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 | | 0.691177 |
| 7 2 | 1 1 | 4 | | -0.691209 |
+-----------------------------------------------------------------------------+
| 6 6 2 7 | 2 2 1 1 | 20 13 | 452 | 0.042138 |
| 7 6 3 7 | 2 2 1 1 | 22 13 | 454 | -0.064621 |
| 1 6 5 7 | 3 1 2 1 | 30 12 | 426 | 0.064624 |
| 1 6 5 7 | 5 1 2 1 | 32 12 | 428 | -0.042136 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9836
Printed all single excitations greater than 0.195830
Printed all double excitations greater than 0.040628
*******************************************************************************
--------------------------
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 1.1031473896 30.0181674586
2 1.1399380278 31.0192916488
3 2.0371992537 55.4350116045
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -197.149943200229558
@@ 8 2 -197.113152562073822
@@ 8 3 -196.215891336137702
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 30.0182 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4939 %
Double Excitation Contribution (+/-): 0.1274 % / 0.3787 %
||T1||/||T2|| : 14.0214
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 | | 0.701869 |
| 3 6 | 1 1 | 10 | | 0.701870 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 4 1 2 3 | 10 3 | (-) 82 | -0.005533 |
| 5 4 1 1 | 6 1 2 3 | 12 3 | (-) 84 | -0.005533 |
| 5 4 1 1 | 4 1 3 3 | 16 3 | (-) 88 | -0.003149 |
| 5 4 1 1 | 6 1 3 3 | 18 3 | (-) 90 | -0.003149 |
| 1 4 5 1 | 1 1 1 3 | 23 3 | (-) 95 | 0.006258 |
| 1 4 5 1 | 3 1 1 3 | 25 3 | (-) 97 | 0.006258 |
| 1 4 5 1 | 2 1 2 3 | 29 3 | (+) 101 | 0.003476 |
| 1 4 5 1 | 2 1 2 3 | 29 3 | (-) 101 | 0.004276 |
| 1 4 5 1 | 4 1 2 3 | 31 3 | (+) 103 | 0.003476 |
| 1 4 5 1 | 4 1 2 3 | 31 3 | (-) 103 | 0.004276 |
| 3 4 7 1 | 2 1 1 3 | 36 3 | (-) 108 | 0.003993 |
| 5 3 1 2 | 2 1 1 1 | 2 4 | (-) 110 | 0.003993 |
| 7 3 3 2 | 2 2 1 1 | 22 5 | (-) 166 | 0.003602 |
| 1 3 5 2 | 2 2 1 1 | 24 5 | (-) 168 | 0.003602 |
| 1 3 5 2 | 2 2 2 1 | 29 5 | (-) 173 | -0.010359 |
| 1 3 5 2 | 4 2 2 1 | 31 5 | (-) 175 | -0.010359 |
| 3 3 7 2 | 1 2 1 1 | 35 5 | (+) 179 | -0.006537 |
| 3 3 7 2 | 1 2 1 1 | 35 5 | (-) 179 | -0.006716 |
| 5 2 1 3 | 1 1 1 1 | 1 6 | (+) 181 | -0.006537 |
| 5 2 1 3 | 1 1 1 1 | 1 6 | (-) 181 | -0.006716 |
| 7 2 3 3 | 2 2 1 1 | 22 7 | (-) 238 | 0.008116 |
| 1 2 5 3 | 2 2 1 1 | 24 7 | (-) 240 | 0.006031 |
| 1 2 5 3 | 1 2 2 1 | 28 7 | (+) 244 | 0.003579 |
| 1 2 5 3 | 3 2 2 1 | 30 7 | (-) 246 | 0.003636 |
| 5 8 1 5 | 6 1 2 1 | 12 8 | (+) 264 | 0.003997 |
| 5 8 1 5 | 6 1 2 1 | 12 8 | (-) 264 | 0.006031 |
| 5 8 1 5 | 2 1 3 1 | 14 8 | (-) 266 | 0.008116 |
| 5 8 1 5 | 6 1 3 1 | 18 8 | (-) 270 | 0.003636 |
| 5 7 1 6 | 2 2 2 1 | 8 11 | (-) 368 | -0.006696 |
| 5 7 1 6 | 4 2 2 1 | 10 11 | (-) 370 | -0.006696 |
| 5 7 1 6 | 2 2 3 1 | 14 11 | (+) 374 | -0.003446 |
| 5 7 1 6 | 4 2 3 1 | 16 11 | (+) 376 | -0.003446 |
| 5 6 1 7 | 1 2 1 1 | 1 13 | (-) 433 | 0.007113 |
| 5 6 1 7 | 3 2 1 1 | 3 13 | (+) 435 | 0.005316 |
| 5 6 1 7 | 3 2 1 1 | 3 13 | (-) 435 | 0.005736 |
| 5 6 1 7 | 1 2 2 1 | 7 13 | (-) 439 | 0.003879 |
| 5 6 1 7 | 3 2 2 1 | 9 13 | (+) 441 | 0.004204 |
| 5 6 1 7 | 3 2 2 1 | 9 13 | (-) 441 | 0.004965 |
| 5 6 1 7 | 2 2 3 1 | 14 13 | (-) 446 | -0.005721 |
| 5 6 1 7 | 4 2 3 1 | 16 13 | (-) 448 | -0.008883 |
| 6 6 2 7 | 2 2 1 1 | 20 13 | (-) 452 | -0.005943 |
| 7 6 3 7 | 2 2 1 1 | 22 13 | (-) 454 | -0.004326 |
| 1 6 5 7 | 2 1 1 1 | 24 12 | (-) 420 | -0.008883 |
| 1 6 5 7 | 4 1 1 1 | 26 12 | (-) 422 | -0.005721 |
| 1 6 5 7 | 3 1 2 1 | 30 12 | (-) 426 | -0.004326 |
| 1 6 5 7 | 5 1 2 1 | 32 12 | (+) 428 | -0.009737 |
| 1 6 5 7 | 5 1 2 1 | 32 12 | (-) 428 | -0.005943 |
| 1 6 5 7 | 5 2 1 1 | 27 13 | (+) 459 | 0.005316 |
| 1 6 5 7 | 5 2 1 1 | 27 13 | (-) 459 | 0.005736 |
| 1 6 5 7 | 2 2 2 1 | 29 13 | (+) 461 | 0.005350 |
| 1 6 5 7 | 2 2 2 1 | 29 13 | (-) 461 | 0.007113 |
| 2 6 6 7 | 1 2 1 1 | 33 13 | (-) 465 | 0.004965 |
| 3 6 7 7 | 1 2 1 1 | 35 13 | (-) 467 | 0.003879 |
| 6 4 1 2 | 1 1 2 1 | 3 7 | (+) 609 | 0.002914 |
| 6 4 1 2 | 1 1 3 1 | 5 7 | (+) 611 | -0.003319 |
| 6 1 1 3 | 1 1 2 1 | 3 8 | (+) 632 | -0.003923 |
| 6 1 1 3 | 1 1 3 1 | 5 8 | (+) 634 | 0.009909 |
| 6 7 1 5 | 2 2 3 2 | 6 16 | (-) 819 | -0.005397 |
| 5 7 2 5 | 1 2 1 2 | 7 16 | (-) 820 | -0.004897 |
| 5 7 2 5 | 3 2 1 2 | 9 16 | (+) 822 | 0.005616 |
| 5 7 2 5 | 4 2 1 2 | 10 16 | (-) 823 | -0.004641 |
| 2 7 5 5 | 2 2 2 2 | 17 16 | (+) 830 | 0.003076 |
| 2 7 5 5 | 2 2 2 2 | 17 16 | (-) 830 | -0.005612 |
| 1 7 6 5 | 1 2 1 2 | 18 16 | (-) 831 | 0.006779 |
| 1 7 6 5 | 2 2 1 2 | 19 16 | (+) 832 | 0.005022 |
| 1 7 6 5 | 2 2 1 2 | 19 16 | (-) 832 | -0.004083 |
| 1 7 6 5 | 4 2 1 2 | 21 16 | (-) 834 | -0.004164 |
| 6 8 1 6 | 1 1 3 1 | 5 17 | (-) 841 | 0.003733 |
| 6 5 1 7 | 1 1 3 1 | 5 18 | (-) 864 | -0.002924 |
| 6 5 1 7 | 2 2 3 1 | 6 19 | (-) 888 | 0.003387 |
| 6 5 1 7 | 1 6 2 1 | 3 23 | (-) 977 | 0.003542 |
| 6 5 1 7 | 1 6 3 1 | 5 23 | (-) 979 | 0.003435 |
| 5 5 2 7 | 2 1 1 1 | 8 18 | (-) 867 | 0.003535 |
| 5 5 2 7 | 1 2 1 1 | 7 19 | (-) 889 | 0.003672 |
| 5 5 2 7 | 2 2 1 1 | 8 19 | (-) 890 | -0.003959 |
| 5 5 2 7 | 4 2 1 1 | 10 19 | (-) 892 | 0.003913 |
| 5 5 2 7 | 3 3 1 1 | 9 20 | (+) 914 | 0.003022 |
| 1 5 6 7 | 1 1 1 1 | 18 18 | (-) 877 | 0.002990 |
| 1 5 6 7 | 2 1 1 1 | 19 18 | (-) 878 | -0.003093 |
| 1 5 6 7 | 1 2 1 1 | 18 19 | (-) 900 | -0.002960 |
| 1 5 6 7 | 2 2 1 1 | 19 19 | (-) 901 | 0.003302 |
| 1 5 6 7 | 4 2 1 1 | 21 19 | (+) 903 | -0.005185 |
| 1 5 6 7 | 4 2 1 1 | 21 19 | (-) 903 | 0.004241 |
| 1 5 6 7 | 3 3 1 1 | 20 20 | (-) 925 | -0.003365 |
| 7 1 1 2 | 1 2 2 1 | 3 8 | (+) 1161 | 0.002914 |
| 7 1 1 2 | 1 2 3 1 | 5 8 | (+) 1163 | -0.003319 |
| 7 1 1 2 | 1 3 2 1 | 3 9 | (+) 1184 | -0.003923 |
| 7 1 1 2 | 1 3 3 1 | 5 9 | (+) 1186 | 0.009909 |
| 7 6 1 5 | 2 2 3 2 | 6 16 | (-) 1348 | -0.005397 |
| 5 6 3 5 | 1 2 1 2 | 8 16 | (+) 1350 | 0.005616 |
| 5 6 3 5 | 2 2 1 2 | 9 16 | (-) 1351 | 0.004641 |
| 5 6 3 5 | 5 2 1 2 | 12 16 | (-) 1354 | -0.004897 |
| 3 6 5 5 | 2 2 2 2 | 17 16 | (-) 1359 | 0.006779 |
| 4 6 6 5 | 1 2 1 2 | 18 16 | (+) 1360 | 0.005022 |
| 4 6 6 5 | 1 2 1 2 | 18 16 | (-) 1360 | -0.004083 |
| 1 6 7 5 | 2 2 1 2 | 20 16 | (-) 1362 | 0.004164 |
| 1 6 7 5 | 5 2 1 2 | 23 16 | (+) 1365 | 0.003076 |
| 1 6 7 5 | 5 2 1 2 | 23 16 | (-) 1365 | -0.005612 |
| 7 5 1 6 | 1 1 3 1 | 5 17 | (-) 1370 | 0.003733 |
| 7 5 1 6 | 1 2 2 1 | 3 18 | (-) 1391 | 0.003542 |
| 7 5 1 6 | 1 2 3 1 | 5 18 | (-) 1393 | 0.003435 |
| 7 5 1 6 | 1 3 3 1 | 5 19 | (-) 1416 | -0.002924 |
| 7 5 1 6 | 2 4 3 1 | 6 20 | (-) 1440 | 0.003387 |
| 8 5 2 6 | 1 3 1 1 | 7 19 | (-) 1418 | 0.003535 |
| 8 5 2 6 | 1 4 1 1 | 7 20 | (-) 1441 | -0.003959 |
| 5 5 3 6 | 2 4 1 1 | 9 20 | (-) 1443 | -0.003913 |
| 5 5 3 6 | 5 4 1 1 | 12 20 | (-) 1446 | 0.003672 |
| 5 5 3 6 | 1 5 1 1 | 8 21 | (+) 1465 | -0.003022 |
| 3 5 5 6 | 2 3 2 1 | 17 19 | (-) 1428 | 0.002990 |
| 3 5 5 6 | 2 4 2 1 | 17 20 | (-) 1451 | -0.002960 |
| 4 5 6 6 | 1 3 1 1 | 18 19 | (-) 1429 | -0.003093 |
| 4 5 6 6 | 1 4 1 1 | 18 20 | (-) 1452 | 0.003302 |
| 1 5 7 6 | 2 4 1 1 | 20 20 | (-) 1454 | -0.004241 |
| 1 5 7 6 | 1 5 1 1 | 19 21 | (-) 1476 | 0.003365 |
| 4 1 5 1 | 1 5 2 3 | 9 15 | (+) 1717 | -0.003997 |
| 8 2 1 2 | 1 2 1 1 | 1 17 | (+) 1735 | -0.003579 |
| 8 5 1 5 | 1 1 2 2 | 2 26 | (-) 1853 | 0.006926 |
| 8 5 1 5 | 1 2 3 2 | 3 27 | (-) 1867 | 0.004749 |
| 8 5 1 5 | 1 6 3 2 | 3 31 | (-) 1919 | -0.003391 |
| 7 5 2 5 | 1 2 1 2 | 4 27 | (-) 1868 | 0.003600 |
| 7 5 2 5 | 2 2 1 2 | 5 27 | (-) 1869 | -0.003203 |
| 6 5 3 5 | 1 1 1 2 | 6 26 | (-) 1857 | 0.008006 |
| 6 5 3 5 | 2 1 1 2 | 7 26 | (+) 1858 | -0.005350 |
| 6 5 3 5 | 1 2 1 2 | 6 27 | (-) 1870 | 0.003844 |
| 6 5 3 5 | 2 5 1 2 | 7 30 | (+) 1910 | -0.004204 |
| 6 5 3 5 | 2 6 1 2 | 7 31 | (-) 1923 | 0.006926 |
| 4 5 5 5 | 1 1 1 2 | 8 26 | (-) 1859 | 0.005765 |
| 4 5 5 5 | 1 2 2 2 | 9 27 | (-) 1873 | -0.012866 |
| 3 5 6 5 | 2 6 1 1 | 11 25 | (-) 1849 | 0.003391 |
| 3 5 6 5 | 2 2 1 2 | 11 27 | (+) 1875 | 0.009737 |
| 3 5 6 5 | 2 2 1 2 | 11 27 | (-) 1875 | -0.008718 |
| 3 5 6 5 | 2 6 1 2 | 11 31 | (-) 1927 | 0.005765 |
| 2 5 7 5 | 2 6 1 2 | 13 31 | (-) 1929 | 0.008006 |
| 8 6 1 6 | 1 2 1 1 | 1 33 | (-) 1943 | -0.008718 |
| 8 6 1 6 | 1 2 3 1 | 3 33 | (-) 1945 | -0.012866 |
| 4 6 5 6 | 1 1 1 1 | 8 32 | (-) 1937 | 0.004749 |
| 4 6 5 6 | 1 1 2 1 | 9 32 | (-) 1938 | 0.003600 |
| 3 6 6 6 | 1 1 1 1 | 10 32 | (-) 1939 | -0.003203 |
| 3 6 6 6 | 2 1 1 1 | 11 32 | (-) 1940 | -0.003844 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9946
Printed all single excitations greater than 0.199493
Printed all double excitations greater than 0.002846
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 31.0193 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4230 %
Double Excitation Contribution (+/-): 0.1508 % / 0.4262 %
||T1||/||T2|| : 13.1268
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 | | -0.703168 |
| 3 6 | 1 1 | 10 | | 0.703168 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 4 1 2 3 | 10 3 | (-) 82 | -0.005612 |
| 5 4 1 1 | 6 1 2 3 | 12 3 | (-) 84 | 0.005612 |
| 5 4 1 1 | 4 1 3 3 | 16 3 | (-) 88 | -0.003364 |
| 5 4 1 1 | 6 1 3 3 | 18 3 | (-) 90 | 0.003364 |
| 1 4 5 1 | 1 1 1 3 | 23 3 | (-) 95 | 0.006327 |
| 1 4 5 1 | 3 1 1 3 | 25 3 | (-) 97 | -0.006327 |
| 1 4 5 1 | 2 1 2 3 | 29 3 | (+) 101 | 0.003681 |
| 1 4 5 1 | 2 1 2 3 | 29 3 | (-) 101 | 0.004558 |
| 1 4 5 1 | 4 1 2 3 | 31 3 | (+) 103 | -0.003681 |
| 1 4 5 1 | 4 1 2 3 | 31 3 | (-) 103 | -0.004558 |
| 3 4 7 1 | 2 1 1 3 | 36 3 | (-) 108 | 0.004064 |
| 5 3 1 2 | 2 1 1 1 | 2 4 | (-) 110 | -0.004064 |
| 7 3 3 2 | 2 2 1 1 | 22 5 | (-) 166 | 0.003723 |
| 1 3 5 2 | 2 2 1 1 | 24 5 | (-) 168 | -0.003723 |
| 1 3 5 2 | 2 2 2 1 | 29 5 | (-) 173 | -0.010561 |
| 1 3 5 2 | 4 2 2 1 | 31 5 | (-) 175 | 0.010561 |
| 3 3 7 2 | 1 2 1 1 | 35 5 | (+) 179 | -0.006878 |
| 3 3 7 2 | 1 2 1 1 | 35 5 | (-) 179 | -0.007142 |
| 5 2 1 3 | 1 1 1 1 | 1 6 | (+) 181 | 0.006878 |
| 5 2 1 3 | 1 1 1 1 | 1 6 | (-) 181 | 0.007142 |
| 7 2 3 3 | 2 2 1 1 | 22 7 | (-) 238 | 0.008443 |
| 1 2 5 3 | 2 2 1 1 | 24 7 | (-) 240 | -0.006219 |
| 1 2 5 3 | 1 2 2 1 | 28 7 | (+) 244 | 0.003529 |
| 1 2 5 3 | 3 2 2 1 | 30 7 | (-) 246 | -0.003806 |
| 5 8 1 5 | 6 1 2 1 | 12 8 | (+) 264 | 0.004171 |
| 5 8 1 5 | 6 1 2 1 | 12 8 | (-) 264 | 0.006219 |
| 5 8 1 5 | 2 1 3 1 | 14 8 | (-) 266 | -0.008443 |
| 5 8 1 5 | 6 1 3 1 | 18 8 | (-) 270 | 0.003806 |
| 5 7 1 6 | 2 2 2 1 | 8 11 | (-) 368 | -0.007013 |
| 5 7 1 6 | 4 2 2 1 | 10 11 | (-) 370 | 0.007013 |
| 5 7 1 6 | 2 2 3 1 | 14 11 | (+) 374 | -0.003730 |
| 5 7 1 6 | 4 2 3 1 | 16 11 | (+) 376 | 0.003730 |
| 5 6 1 7 | 1 2 1 1 | 1 13 | (-) 433 | 0.007239 |
| 5 6 1 7 | 3 2 1 1 | 3 13 | (+) 435 | -0.005692 |
| 5 6 1 7 | 3 2 1 1 | 3 13 | (-) 435 | -0.005755 |
| 5 6 1 7 | 1 2 2 1 | 7 13 | (-) 439 | 0.004119 |
| 5 6 1 7 | 3 2 2 1 | 9 13 | (+) 441 | -0.005029 |
| 5 6 1 7 | 3 2 2 1 | 9 13 | (-) 441 | -0.005557 |
| 5 6 1 7 | 6 2 2 1 | 12 13 | (-) 444 | -0.003416 |
| 5 6 1 7 | 2 2 3 1 | 14 13 | (-) 446 | -0.006411 |
| 5 6 1 7 | 4 2 3 1 | 16 13 | (-) 448 | 0.011230 |
| 6 6 2 7 | 1 2 1 1 | 19 13 | (-) 451 | -0.003864 |
| 6 6 2 7 | 2 2 1 1 | 20 13 | (-) 452 | -0.006305 |
| 7 6 3 7 | 2 1 1 1 | 22 12 | (-) 418 | 0.003416 |
| 1 6 5 7 | 2 1 1 1 | 24 12 | (-) 420 | -0.011230 |
| 1 6 5 7 | 4 1 1 1 | 26 12 | (-) 422 | 0.006411 |
| 1 6 5 7 | 2 1 2 1 | 29 12 | (-) 425 | 0.003864 |
| 1 6 5 7 | 5 1 2 1 | 32 12 | (+) 428 | 0.010440 |
| 1 6 5 7 | 5 1 2 1 | 32 12 | (-) 428 | 0.006305 |
| 1 6 5 7 | 5 2 1 1 | 27 13 | (+) 459 | 0.005692 |
| 1 6 5 7 | 5 2 1 1 | 27 13 | (-) 459 | 0.005755 |
| 1 6 5 7 | 2 2 2 1 | 29 13 | (+) 461 | -0.005480 |
| 1 6 5 7 | 2 2 2 1 | 29 13 | (-) 461 | -0.007239 |
| 2 6 6 7 | 1 2 1 1 | 33 13 | (-) 465 | 0.005557 |
| 3 6 7 7 | 1 2 1 1 | 35 13 | (-) 467 | -0.004119 |
| 6 4 1 2 | 1 1 3 1 | 5 7 | (+) 611 | -0.003480 |
| 6 1 1 3 | 1 1 2 1 | 3 8 | (+) 632 | -0.003912 |
| 6 1 1 3 | 1 1 3 1 | 5 8 | (+) 634 | 0.010061 |
| 6 7 1 5 | 2 2 3 2 | 6 16 | (-) 819 | 0.005566 |
| 5 7 2 5 | 1 2 1 2 | 7 16 | (-) 820 | 0.004870 |
| 5 7 2 5 | 3 2 1 2 | 9 16 | (+) 822 | -0.005691 |
| 5 7 2 5 | 4 2 1 2 | 10 16 | (-) 823 | 0.004870 |
| 2 7 5 5 | 2 2 2 2 | 17 16 | (-) 830 | 0.004349 |
| 1 7 6 5 | 1 2 1 2 | 18 16 | (-) 831 | -0.007322 |
| 1 7 6 5 | 2 2 1 2 | 19 16 | (+) 832 | -0.005276 |
| 1 7 6 5 | 2 2 1 2 | 19 16 | (-) 832 | 0.004436 |
| 1 7 6 5 | 4 2 1 2 | 21 16 | (-) 834 | 0.004349 |
| 6 8 1 6 | 1 1 3 1 | 5 17 | (-) 841 | 0.003771 |
| 6 5 1 7 | 2 2 3 1 | 6 19 | (-) 888 | 0.003490 |
| 5 5 2 7 | 2 1 1 1 | 8 18 | (-) 867 | 0.003116 |
| 5 5 2 7 | 1 2 1 1 | 7 19 | (-) 889 | 0.003842 |
| 5 5 2 7 | 2 2 1 1 | 8 19 | (-) 890 | -0.003817 |
| 5 5 2 7 | 4 2 1 1 | 10 19 | (-) 892 | 0.003842 |
| 1 5 6 7 | 1 1 1 1 | 18 18 | (+) 877 | -0.006169 |
| 1 5 6 7 | 1 1 1 1 | 18 18 | (-) 877 | 0.005643 |
| 1 5 6 7 | 2 1 1 1 | 19 18 | (+) 878 | 0.006053 |
| 1 5 6 7 | 2 1 1 1 | 19 18 | (-) 878 | -0.004963 |
| 1 5 6 7 | 1 2 1 1 | 18 19 | (+) 900 | 0.006877 |
| 1 5 6 7 | 1 2 1 1 | 18 19 | (-) 900 | -0.005467 |
| 1 5 6 7 | 2 2 1 1 | 19 19 | (+) 901 | -0.006974 |
| 1 5 6 7 | 2 2 1 1 | 19 19 | (-) 901 | 0.005984 |
| 7 1 1 2 | 1 2 3 1 | 5 8 | (+) 1163 | 0.003480 |
| 7 1 1 2 | 1 3 2 1 | 3 9 | (+) 1184 | 0.003912 |
| 7 1 1 2 | 1 3 3 1 | 5 9 | (+) 1186 | -0.010061 |
| 7 6 1 5 | 2 2 3 2 | 6 16 | (-) 1348 | -0.005566 |
| 5 6 3 5 | 1 2 1 2 | 8 16 | (+) 1350 | 0.005691 |
| 5 6 3 5 | 2 2 1 2 | 9 16 | (-) 1351 | 0.004870 |
| 5 6 3 5 | 5 2 1 2 | 12 16 | (-) 1354 | -0.004870 |
| 3 6 5 5 | 2 2 2 2 | 17 16 | (-) 1359 | 0.007322 |
| 4 6 6 5 | 1 2 1 2 | 18 16 | (+) 1360 | 0.005276 |
| 4 6 6 5 | 1 2 1 2 | 18 16 | (-) 1360 | -0.004436 |
| 1 6 7 5 | 2 2 1 2 | 20 16 | (-) 1362 | 0.004349 |
| 1 6 7 5 | 5 2 1 2 | 23 16 | (-) 1365 | -0.004349 |
| 7 5 1 6 | 1 1 3 1 | 5 17 | (-) 1370 | -0.003771 |
| 7 5 1 6 | 2 4 3 1 | 6 20 | (-) 1440 | -0.003490 |
| 8 5 2 6 | 1 3 1 1 | 7 19 | (-) 1418 | -0.003116 |
| 8 5 2 6 | 1 4 1 1 | 7 20 | (-) 1441 | 0.003817 |
| 5 5 3 6 | 2 4 1 1 | 9 20 | (-) 1443 | 0.003842 |
| 5 5 3 6 | 5 4 1 1 | 12 20 | (-) 1446 | -0.003842 |
| 3 5 5 6 | 2 3 2 1 | 17 19 | (-) 1428 | -0.005643 |
| 3 5 5 6 | 2 4 2 1 | 17 20 | (-) 1451 | 0.005467 |
| 4 5 6 6 | 1 3 1 1 | 18 19 | (-) 1429 | 0.004963 |
| 4 5 6 6 | 1 4 1 1 | 18 20 | (-) 1452 | -0.005984 |
| 4 1 5 1 | 1 5 2 3 | 9 15 | (+) 1717 | 0.004171 |
| 8 2 1 2 | 1 2 1 1 | 1 17 | (+) 1735 | 0.003529 |
| 8 5 1 5 | 1 1 2 2 | 2 26 | (-) 1853 | 0.006994 |
| 8 5 1 5 | 1 2 3 2 | 3 27 | (-) 1867 | 0.004674 |
| 8 5 1 5 | 1 6 3 2 | 3 31 | (-) 1919 | 0.003416 |
| 7 5 2 5 | 1 2 1 2 | 4 27 | (-) 1868 | 0.003650 |
| 7 5 2 5 | 2 2 1 2 | 5 27 | (-) 1869 | -0.003220 |
| 6 5 3 5 | 1 1 1 2 | 6 26 | (-) 1857 | 0.010482 |
| 6 5 3 5 | 2 1 1 2 | 7 26 | (+) 1858 | -0.005480 |
| 6 5 3 5 | 1 2 1 2 | 6 27 | (-) 1870 | 0.003864 |
| 6 5 3 5 | 2 5 1 2 | 7 30 | (+) 1910 | -0.005029 |
| 6 5 3 5 | 2 6 1 2 | 7 31 | (-) 1923 | -0.006994 |
| 4 5 5 5 | 1 1 1 2 | 8 26 | (-) 1859 | 0.005663 |
| 4 5 5 5 | 1 2 2 2 | 9 27 | (-) 1873 | -0.013251 |
| 3 5 6 5 | 2 6 1 1 | 11 25 | (-) 1849 | 0.003416 |
| 3 5 6 5 | 2 2 1 2 | 11 27 | (+) 1875 | 0.010440 |
| 3 5 6 5 | 2 2 1 2 | 11 27 | (-) 1875 | -0.008199 |
| 3 5 6 5 | 2 6 1 2 | 11 31 | (-) 1927 | -0.005663 |
| 2 5 7 5 | 2 6 1 2 | 13 31 | (-) 1929 | -0.010482 |
| 8 6 1 6 | 1 2 1 1 | 1 33 | (-) 1943 | 0.008199 |
| 8 6 1 6 | 1 2 3 1 | 3 33 | (-) 1945 | 0.013251 |
| 4 6 5 6 | 1 1 1 1 | 8 32 | (-) 1937 | -0.004674 |
| 4 6 5 6 | 1 1 2 1 | 9 32 | (-) 1938 | -0.003650 |
| 3 6 6 6 | 1 1 1 1 | 10 32 | (-) 1939 | 0.003220 |
| 3 6 6 6 | 2 1 1 1 | 11 32 | (-) 1940 | 0.003864 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9968
Printed all single excitations greater than 0.199422
Printed all double excitations greater than 0.003038
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 55.4350 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6467 %
Double Excitation Contribution (+/-): 0.2597 % / 1.0936 %
||T1||/||T2|| : 8.5379
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 | | 0.699767 |
| 7 2 | 1 1 | 4 | | 0.699766 |
+-----------------------------------------------------------------------------+
| 6 6 2 7 | 2 2 1 1 | 20 13 | (-) 452 | -0.023899 |
| 7 6 3 7 | 2 2 1 1 | 22 13 | (-) 454 | -0.032818 |
| 1 6 5 7 | 3 1 2 1 | 30 12 | (-) 426 | -0.032818 |
| 1 6 5 7 | 5 1 2 1 | 32 12 | (-) 428 | -0.023899 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9913
Printed all single excitations greater than 0.198642
Printed all double excitations greater than 0.023266
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 : -198.2530905898300944
Iter. 1: Coupled cluster CC3 energy : -198.2567359134565095
Iter. 2: Coupled cluster CC3 energy : -198.2566212311761831
Iter. 3: Coupled cluster CC3 energy : -198.2566554890344150
Iter. 4: Coupled cluster CC3 energy : -198.2566577442430571
Iter. 5: Coupled cluster CC3 energy : -198.2566571124133077
Iter. 6: Coupled cluster CC3 energy : -198.2566571440244445
Iter. 7: Coupled cluster CC3 energy : -198.2566571479805475
CC3 energy converged to within 0.10D-07 is -198.256657147981
Final 2-norm of the CC vector function: 4.03060279D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -197.8968957986
Total RSTAR energy: -198.2530905898
Total CC3 energy: -198.2566571480
+--------------------------------------------+
! 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= 1.619578
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.3941908925 37.9378640366
2 1.5047015194 40.9450111665
3 1.6124596143 43.8772580890
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -196.862466255527721
@@ 1 2 -196.751955628551940
@@ 1 3 -196.644197533635378
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 37.9379 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1526 %
Double Excitation Contribution : 1.8474 %
||T1||/||T2|| : 7.2890
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 | | 0.694854 |
| 7 7 | 1 1 | 34 | | -0.694854 |
+-----------------------------------------------------------------------------+
| 6 6 6 6 | 1 1 1 1 | 32 32 | 528 | 0.028386 |
| 7 7 7 7 | 1 1 1 1 | 34 34 | 595 | -0.028386 |
| 5 5 6 6 | 2 1 1 1 | 18 17 | 800 | 0.027510 |
| 5 5 7 7 | 2 1 1 1 | 19 18 | 1095 | -0.027510 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9843
Printed all single excitations greater than 0.198144
Printed all double excitations greater than 0.027184
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 40.9450 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8832 %
Double Excitation Contribution : 6.1168 %
||T1||/||T2|| : 3.9177
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 | | 0.260212 |
| 5 5 | 1 2 | 26 | | 0.551469 |
| 6 6 | 1 1 | 32 | | 0.520376 |
| 7 7 | 1 1 | 34 | | 0.520376 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | -0.107645 |
| 5 5 6 6 | 2 1 1 1 | 18 17 | 800 | 0.067097 |
| 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | -0.107645 |
| 5 5 7 7 | 2 1 1 1 | 19 18 | 1095 | 0.067097 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9724
Printed all single excitations greater than 0.193787
Printed all double excitations greater than 0.049464
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 43.8773 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.4107 %
Double Excitation Contribution : 12.5893 %
||T1||/||T2|| : 2.6350
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 | | -0.229610 |
| 3 3 | 1 1 | 18 | | -0.229610 |
| 5 5 | 1 2 | 26 | | 0.667270 |
| 6 6 | 1 1 | 32 | | -0.388655 |
| 7 7 | 1 1 | 34 | | -0.388655 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | -0.190326 |
| 5 5 6 6 | 2 1 1 1 | 18 17 | 800 | 0.078663 |
| 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | -0.190326 |
| 5 5 7 7 | 2 1 1 1 | 19 18 | 1095 | 0.078663 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9683
Printed all single excitations greater than 0.186987
Printed all double excitations greater than 0.070963
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= 1.612460
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.394188 37.937784
2 1.504711 40.945261
3 1.612492 43.878133
Converged root to diff. -0.000032 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -196.644165381751151
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 37.9378 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1526 %
Double Excitation Contribution : 1.8474 %
||T1||/||T2|| : 7.2890
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 | | 0.694854 |
| 7 7 | 1 1 | 34 | | -0.694854 |
+-----------------------------------------------------------------------------+
| 6 6 6 6 | 1 1 1 1 | 32 32 | 528 | 0.028386 |
| 7 7 7 7 | 1 1 1 1 | 34 34 | 595 | -0.028386 |
| 5 5 6 6 | 2 1 1 1 | 18 17 | 800 | 0.027510 |
| 5 5 7 7 | 2 1 1 1 | 19 18 | 1095 | -0.027510 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9843
Printed all single excitations greater than 0.198144
Printed all double excitations greater than 0.027184
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 40.9453 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8907 %
Double Excitation Contribution : 6.1093 %
||T1||/||T2|| : 3.9203
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 | | 0.260240 |
| 5 5 | 1 2 | 26 | | 0.551447 |
| 6 6 | 1 1 | 32 | | 0.520413 |
| 7 7 | 1 1 | 34 | | 0.520413 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | -0.107511 |
| 5 5 6 6 | 2 1 1 1 | 18 17 | 800 | 0.067056 |
| 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | -0.107511 |
| 5 5 7 7 | 2 1 1 1 | 19 18 | 1095 | 0.067056 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9724
Printed all single excitations greater than 0.193794
Printed all double excitations greater than 0.049434
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 43.8781 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.4404 %
Double Excitation Contribution : 12.5596 %
||T1||/||T2|| : 2.6386
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 | | -0.229645 |
| 3 3 | 1 1 | 18 | | -0.229645 |
| 5 5 | 1 2 | 26 | | 0.667617 |
| 6 6 | 1 1 | 32 | | -0.388542 |
| 7 7 | 1 1 | 34 | | -0.388542 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | -0.189990 |
| 5 5 6 6 | 2 1 1 1 | 18 17 | 800 | 0.078574 |
| 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | -0.189990 |
| 5 5 7 7 | 2 1 1 1 | 19 18 | 1095 | 0.078574 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9683
Printed all single excitations greater than 0.187019
Printed all double excitations greater than 0.070879
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= 1.504711
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.394167 37.937219
2 1.504843 40.948874
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= 1.504843
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.394167 37.937220
2 1.504843 40.948874
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 -196.751813674402882
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 37.9372 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1587 %
Double Excitation Contribution : 1.8413 %
||T1||/||T2|| : 7.3013
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 | | 0.694886 |
| 7 7 | 1 1 | 34 | | -0.694886 |
+-----------------------------------------------------------------------------+
| 6 6 6 6 | 1 1 1 1 | 32 32 | 528 | 0.028354 |
| 7 7 7 7 | 1 1 1 1 | 34 34 | 595 | -0.028354 |
| 5 5 6 6 | 2 1 1 1 | 18 17 | 800 | 0.027369 |
| 5 5 7 7 | 2 1 1 1 | 19 18 | 1095 | -0.027369 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9843
Printed all single excitations greater than 0.198150
Printed all double excitations greater than 0.027139
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 40.9489 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9990 %
Double Excitation Contribution : 6.0010 %
||T1||/||T2|| : 3.9578
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 | | 0.260807 |
| 5 5 | 1 2 | 26 | | 0.551127 |
| 6 6 | 1 1 | 32 | | 0.520913 |
| 7 7 | 1 1 | 34 | | 0.520913 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | -0.105585 |
| 5 5 6 6 | 2 1 1 1 | 18 17 | 800 | 0.066434 |
| 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | -0.105585 |
| 5 5 7 7 | 2 1 1 1 | 19 18 | 1095 | 0.066434 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9724
Printed all single excitations greater than 0.193906
Printed all double excitations greater than 0.048994
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.394167
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.394146 37.936651
Converged root to diff. 0.000021 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -196.862510848582076
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 37.9367 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1644 %
Double Excitation Contribution : 1.8356 %
||T1||/||T2|| : 7.3128
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 | | 0.694911 |
| 7 7 | 1 1 | 34 | | -0.694911 |
+-----------------------------------------------------------------------------+
| 6 6 6 6 | 1 1 1 1 | 32 32 | 528 | 0.028326 |
| 7 7 7 7 | 1 1 1 1 | 34 34 | 595 | -0.028326 |
| 5 5 6 6 | 2 1 1 1 | 18 17 | 800 | 0.027235 |
| 5 5 7 7 | 2 1 1 1 | 19 18 | 1095 | -0.027235 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9843
Printed all single excitations greater than 0.198156
Printed all double excitations greater than 0.027097
--------------------------
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= 1.518907
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.2718498621 34.6087952545
2 1.3417959874 36.5121261445
3 1.5231769059 41.4477520074
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -196.984807285898285
@@ 1 2 -196.914861160581324
@@ 1 3 -196.733480242034176
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 34.6088 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6487 %
Double Excitation Contribution (+/-): 0.1410 % / 0.2103 %
||T1||/||T2|| : 16.8423
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 2 | 26 | | -0.215672 |
| 6 6 | 1 1 | 32 | | 0.655427 |
| 7 7 | 1 1 | 34 | | 0.655427 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 34 32 | (+) 593 | 0.014727 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9518
Printed all single excitations greater than 0.199648
Printed all double excitations greater than 0.011854
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 36.5121 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5119 %
Double Excitation Contribution (+/-): 0.1179 % / 0.3702 %
||T1||/||T2|| : 14.2788
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 | | -0.690294 |
| 7 7 | 1 1 | 34 | | 0.690294 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 34 32 | (-) 593 | -0.019750 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.199511
Printed all double excitations greater than 0.013973
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 41.4478 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0126 %
Double Excitation Contribution (+/-): 0.2084 % / 0.7790 %
||T1||/||T2|| : 10.0138
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 | | 0.429570 |
| 5 5 | 1 2 | 26 | | 0.852616 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 2 1 3 3 | 14 13 | (-) 1377 | -0.025158 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9550
Printed all single excitations greater than 0.199010
Printed all double excitations greater than 0.019874
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= 1.523177
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.271852 34.608861
2 1.341798 36.512185
3 1.523184 41.447942
Converged root to diff. -0.000007 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -196.733473271151212
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 34.6089 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6487 %
Double Excitation Contribution (+/-): 0.1410 % / 0.2103 %
||T1||/||T2|| : 16.8423
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 2 | 26 | | -0.215669 |
| 6 6 | 1 1 | 32 | | 0.655427 |
| 7 7 | 1 1 | 34 | | 0.655427 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 34 32 | (+) 593 | 0.014727 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9518
Printed all single excitations greater than 0.199648
Printed all double excitations greater than 0.011854
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 36.5122 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5119 %
Double Excitation Contribution (+/-): 0.1179 % / 0.3702 %
||T1||/||T2|| : 14.2788
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 | | -0.690294 |
| 7 7 | 1 1 | 34 | | 0.690294 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 34 32 | (-) 593 | -0.019750 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.199511
Printed all double excitations greater than 0.013973
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 41.4479 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0126 %
Double Excitation Contribution (+/-): 0.2084 % / 0.7790 %
||T1||/||T2|| : 10.0138
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 | | 0.429570 |
| 5 5 | 1 2 | 26 | | 0.852617 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 2 1 3 3 | 14 13 | (-) 1377 | -0.025158 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9550
Printed all single excitations greater than 0.199010
Printed all double excitations greater than 0.019874
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= 1.341798
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.271788 34.607114
2 1.341756 36.511027
Converged root to diff. 0.000043 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -196.914901552711228
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 34.6071 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6494 %
Double Excitation Contribution (+/-): 0.1407 % / 0.2098 %
||T1||/||T2|| : 16.8602
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 2 | 26 | | -0.215699 |
| 6 6 | 1 1 | 32 | | 0.655435 |
| 7 7 | 1 1 | 34 | | 0.655435 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 34 32 | (+) 593 | 0.014708 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9518
Printed all single excitations greater than 0.199649
Printed all double excitations greater than 0.011841
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 36.5110 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5129 %
Double Excitation Contribution (+/-): 0.1176 % / 0.3695 %
||T1||/||T2|| : 14.2936
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 | | -0.690308 |
| 7 7 | 1 1 | 34 | | 0.690308 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 34 32 | (-) 593 | -0.019727 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.199512
Printed all double excitations greater than 0.013958
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.271788
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.271767 34.606529
Converged root to diff. 0.000021 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -196.984890571803248
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 34.6065 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6499 %
Double Excitation Contribution (+/-): 0.1405 % / 0.2096 %
||T1||/||T2|| : 16.8699
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 2 | 26 | | -0.215740 |
| 6 6 | 1 1 | 32 | | 0.655431 |
| 7 7 | 1 1 | 34 | | 0.655431 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 34 32 | (+) 593 | 0.014691 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9518
Printed all single excitations greater than 0.199650
Printed all double excitations greater than 0.011835
*******************************************************************************
--------------------------
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= 1.719205
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8018432277 21.8192641454
2 1.4159161089 38.5290372473
3 1.7199184324 46.8013612744
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -197.454813920270084
@@ 2 2 -196.840741039118427
@@ 2 3 -196.536738715559665
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.8193 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3839 %
Double Excitation Contribution : 2.6161 %
||T1||/||T2|| : 6.1012
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 | | 0.980723 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 1 1 1 2 | 1 26 | 576 | -0.032756 |
| 1 5 2 5 | 5 1 1 2 | 11 26 | 586 | -0.059693 |
| 5 5 6 5 | 1 1 1 2 | 17 26 | 592 | 0.050891 |
| 5 5 6 5 | 3 1 1 2 | 19 26 | 594 | 0.042403 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.197367
Printed all double excitations greater than 0.032349
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 38.5290 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0213 %
Double Excitation Contribution : 2.9787 %
||T1||/||T2|| : 5.7071
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 2 1 | 18 | | 0.971520 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 5 1 1 2 | 11 26 | 586 | -0.037142 |
| 5 5 6 5 | 1 1 1 2 | 17 26 | 592 | 0.064098 |
| 5 5 6 5 | 3 1 1 2 | 19 26 | 594 | 0.045699 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9754
Printed all single excitations greater than 0.196999
Printed all double excitations greater than 0.034518
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 46.8014 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6529 %
Double Excitation Contribution : 2.3471 %
||T1||/||T2|| : 6.4503
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 | | 0.974107 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 3 3 2 | 6 8 | 167 | -0.034685 |
| 6 1 5 1 | 2 2 1 2 | 14 7 | 152 | -0.039172 |
| 6 1 1 5 | 2 3 1 1 | 2 25 | 1658 | -0.055450 |
| 6 1 1 5 | 1 4 1 1 | 1 26 | 1680 | 0.031938 |
| 1 1 6 5 | 5 3 1 1 | 22 25 | 1678 | 0.031433 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9781
Printed all single excitations greater than 0.197639
Printed all double excitations greater than 0.030640
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= 1.719918
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.801845 21.819301
2 1.415916 38.529032
3 1.719919 46.801369
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -196.536738445954626
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.8193 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3839 %
Double Excitation Contribution : 2.6161 %
||T1||/||T2|| : 6.1012
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 | | 0.980723 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 1 1 1 2 | 1 26 | 576 | -0.032756 |
| 1 5 2 5 | 5 1 1 2 | 11 26 | 586 | -0.059692 |
| 5 5 6 5 | 1 1 1 2 | 17 26 | 592 | 0.050891 |
| 5 5 6 5 | 3 1 1 2 | 19 26 | 594 | 0.042403 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.197367
Printed all double excitations greater than 0.032349
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 38.5290 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0213 %
Double Excitation Contribution : 2.9787 %
||T1||/||T2|| : 5.7071
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 2 1 | 18 | | 0.971520 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 5 1 1 2 | 11 26 | 586 | -0.037142 |
| 5 5 6 5 | 1 1 1 2 | 17 26 | 592 | 0.064098 |
| 5 5 6 5 | 3 1 1 2 | 19 26 | 594 | 0.045700 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9754
Printed all single excitations greater than 0.196999
Printed all double excitations greater than 0.034518
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 46.8014 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6529 %
Double Excitation Contribution : 2.3471 %
||T1||/||T2|| : 6.4503
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 | | 0.974107 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 3 3 2 | 6 8 | 167 | -0.034685 |
| 6 1 5 1 | 2 2 1 2 | 14 7 | 152 | -0.039172 |
| 6 1 1 5 | 2 3 1 1 | 2 25 | 1658 | -0.055450 |
| 6 1 1 5 | 1 4 1 1 | 1 26 | 1680 | 0.031938 |
| 1 1 6 5 | 5 3 1 1 | 22 25 | 1678 | 0.031433 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9781
Printed all single excitations greater than 0.197639
Printed all double excitations greater than 0.030640
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= 1.415916
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.801369 21.806348
2 1.416046 38.532560
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= 1.416046
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.801369 21.806353
2 1.416046 38.532559
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -196.840611606316713
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.8064 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4039 %
Double Excitation Contribution : 2.5961 %
||T1||/||T2|| : 6.1253
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 | | 0.980853 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 1 1 1 2 | 1 26 | 576 | -0.032614 |
| 1 5 2 5 | 5 1 1 2 | 11 26 | 586 | -0.059315 |
| 5 5 6 5 | 1 1 1 2 | 17 26 | 592 | 0.050588 |
| 5 5 6 5 | 3 1 1 2 | 19 26 | 594 | 0.042091 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.197387
Printed all double excitations greater than 0.032225
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 38.5326 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0444 %
Double Excitation Contribution : 2.9556 %
||T1||/||T2|| : 5.7301
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 2 1 | 18 | | 0.971690 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 5 1 1 2 | 11 26 | 586 | -0.036755 |
| 5 5 6 5 | 1 1 1 2 | 17 26 | 592 | 0.063518 |
| 5 5 6 5 | 3 1 1 2 | 19 26 | 594 | 0.045225 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.197022
Printed all double excitations greater than 0.034383
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.801369
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.800619 21.785940
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.800619
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.800618 21.785915
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -197.456039463191587
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.7859 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4370 %
Double Excitation Contribution : 2.5630 %
||T1||/||T2|| : 6.1658
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 | | 0.981069 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 1 1 1 2 | 1 26 | 576 | -0.032384 |
| 1 5 2 5 | 5 1 1 2 | 11 26 | 586 | -0.058678 |
| 5 5 6 5 | 1 1 1 2 | 17 26 | 592 | 0.050091 |
| 5 5 6 5 | 3 1 1 2 | 19 26 | 594 | 0.041577 |
| 4 5 7 1 | 1 4 1 2 | 23 10 | 1334 | -0.032067 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9860
Printed all single excitations greater than 0.197420
Printed all double excitations greater than 0.032018
*******************************************************************************
--------------------------
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= 1.684933
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7518023593 20.4575828479
2 1.3589734031 36.9795474016
3 1.6856893780 45.8699413230
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -197.504854788716131
@@ 2 2 -196.897683744928372
@@ 2 3 -196.570967769994013
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.4576 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2404 %
Double Excitation Contribution (+/-): 0.1919 % / 0.5677 %
||T1||/||T2|| : 11.4299
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 | | 0.982776 |
+-----------------------------------------------------------------------------+
| 5 5 6 5 | 1 1 1 2 | 17 26 | (-) 592 | -0.028406 |
| 5 5 6 5 | 3 1 1 2 | 19 26 | (+) 594 | 0.019027 |
| 5 5 6 5 | 3 1 1 2 | 19 26 | (-) 594 | -0.020277 |
| 1 5 6 1 | 2 5 1 2 | 19 11 | (-) 1353 | 0.018660 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9838
Printed all single excitations greater than 0.199239
Printed all double excitations greater than 0.017431
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 36.9795 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0767 %
Double Excitation Contribution (+/-): 0.2064 % / 0.7169 %
||T1||/||T2|| : 10.3590
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 2 1 | 18 | | 0.977103 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 5 1 1 2 | 11 26 | (-) 586 | 0.019404 |
| 5 5 6 5 | 3 1 1 2 | 19 26 | (-) 594 | -0.025420 |
| 5 5 2 1 | 3 1 1 3 | 9 13 | (-) 1389 | 0.020006 |
| 1 1 6 5 | 1 2 1 2 | 18 29 | (-) 1766 | -0.022030 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9781
Printed all single excitations greater than 0.199075
Printed all double excitations greater than 0.019218
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 45.8699 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3469 %
Double Excitation Contribution (+/-): 0.1392 % / 0.5138 %
||T1||/||T2|| : 12.3337
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 | | 0.966083 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 3 3 2 | 6 8 | (-) 167 | 0.017574 |
| 6 1 1 5 | 2 3 1 1 | 2 25 | (-) 1658 | 0.023675 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9665
Printed all single excitations greater than 0.199346
Printed all double excitations greater than 0.016163
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= 1.685689
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.751804 20.457630
2 1.358974 36.979551
3 1.685690 45.869953
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 -196.570967336737112
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.4576 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2404 %
Double Excitation Contribution (+/-): 0.1919 % / 0.5677 %
||T1||/||T2|| : 11.4299
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 | | 0.982776 |
+-----------------------------------------------------------------------------+
| 5 5 6 5 | 1 1 1 2 | 17 26 | (-) 592 | -0.028406 |
| 5 5 6 5 | 3 1 1 2 | 19 26 | (+) 594 | 0.019027 |
| 5 5 6 5 | 3 1 1 2 | 19 26 | (-) 594 | -0.020277 |
| 1 5 6 1 | 2 5 1 2 | 19 11 | (-) 1353 | 0.018660 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9838
Printed all single excitations greater than 0.199239
Printed all double excitations greater than 0.017431
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 36.9796 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0767 %
Double Excitation Contribution (+/-): 0.2064 % / 0.7169 %
||T1||/||T2|| : 10.3590
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 2 1 | 18 | | 0.977102 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 5 1 1 2 | 11 26 | (-) 586 | 0.019404 |
| 5 5 6 5 | 3 1 1 2 | 19 26 | (-) 594 | -0.025420 |
| 5 5 2 1 | 3 1 1 3 | 9 13 | (-) 1389 | 0.020006 |
| 1 1 6 5 | 1 2 1 2 | 18 29 | (-) 1766 | -0.022031 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9781
Printed all single excitations greater than 0.199075
Printed all double excitations greater than 0.019218
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 45.8700 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3469 %
Double Excitation Contribution (+/-): 0.1392 % / 0.5138 %
||T1||/||T2|| : 12.3337
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 | | 0.966083 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 3 3 2 | 6 8 | (-) 167 | 0.017574 |
| 6 1 1 5 | 2 3 1 1 | 2 25 | (-) 1658 | 0.023675 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9665
Printed all single excitations greater than 0.199346
Printed all double excitations greater than 0.016163
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= 1.358974
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.751309 20.444167
2 1.359093 36.982791
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= 1.359093
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.751310 20.444173
2 1.359093 36.982791
Converged root to diff. -0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -196.897564539362946
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.4442 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2461 %
Double Excitation Contribution (+/-): 0.1905 % / 0.5635 %
||T1||/||T2|| : 11.4734
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 | | 0.982864 |
+-----------------------------------------------------------------------------+
| 5 5 6 5 | 1 1 1 2 | 17 26 | (-) 592 | -0.028237 |
| 5 5 6 5 | 3 1 1 2 | 19 26 | (+) 594 | 0.018867 |
| 5 5 6 5 | 3 1 1 2 | 19 26 | (-) 594 | -0.020131 |
| 1 5 6 1 | 2 5 1 2 | 19 11 | (-) 1353 | 0.018586 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9838
Printed all single excitations greater than 0.199245
Printed all double excitations greater than 0.017366
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 36.9828 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0838 %
Double Excitation Contribution (+/-): 0.2050 % / 0.7113 %
||T1||/||T2|| : 10.3991
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 2 1 | 18 | | 0.977247 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 5 1 1 2 | 11 26 | (-) 586 | 0.019193 |
| 5 5 6 5 | 3 1 1 2 | 19 26 | (-) 594 | -0.025161 |
| 5 5 2 1 | 3 1 1 3 | 9 13 | (-) 1389 | 0.019969 |
| 1 1 6 5 | 1 2 1 2 | 18 29 | (-) 1766 | -0.021972 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9782
Printed all single excitations greater than 0.199082
Printed all double excitations greater than 0.019144
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.751310
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.750593 20.424678
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.750593
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.750592 20.424649
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -197.506065100578638
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.4246 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2549 %
Double Excitation Contribution (+/-): 0.1883 % / 0.5568 %
||T1||/||T2|| : 11.5418
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 | | 0.982994 |
+-----------------------------------------------------------------------------+
| 5 5 6 5 | 1 1 1 2 | 17 26 | (-) 592 | -0.027957 |
| 5 5 6 5 | 3 1 1 2 | 19 26 | (+) 594 | 0.018622 |
| 5 5 6 5 | 3 1 1 2 | 19 26 | (-) 594 | -0.019906 |
| 1 5 6 1 | 2 5 1 2 | 19 11 | (-) 1353 | 0.018462 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.199254
Printed all double excitations greater than 0.017264
*******************************************************************************
--------------------------
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= 1.719205
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8018432277 21.8192641454
2 1.4159161089 38.5290372473
3 1.7199184324 46.8013612744
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -197.454813920270084
@@ 3 2 -196.840741039118456
@@ 3 3 -196.536738715559636
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.8193 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3839 %
Double Excitation Contribution : 2.6161 %
||T1||/||T2|| : 6.1012
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 | | 0.980723 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 3 3 2 | 6 28 | 627 | 0.042403 |
| 1 5 3 5 | 1 3 1 2 | 8 28 | 629 | 0.050891 |
| 7 5 5 5 | 1 2 2 2 | 15 27 | 613 | -0.032756 |
| 5 5 7 5 | 6 2 1 2 | 23 27 | 621 | -0.059693 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.197367
Printed all double excitations greater than 0.032349
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 38.5290 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0213 %
Double Excitation Contribution : 2.9787 %
||T1||/||T2|| : 5.7071
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 2 1 | 19 | | 0.971520 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 3 3 2 | 6 28 | 627 | 0.045699 |
| 1 5 3 5 | 1 3 1 2 | 8 28 | 629 | 0.064098 |
| 5 5 7 5 | 6 2 1 2 | 23 27 | 621 | -0.037142 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9754
Printed all single excitations greater than 0.196999
Printed all double excitations greater than 0.034518
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 46.8014 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6529 %
Double Excitation Contribution : 2.3471 %
||T1||/||T2|| : 6.4503
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 | | 0.974107 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 3 3 2 | 6 8 | 167 | -0.034685 |
| 7 1 5 1 | 2 2 1 2 | 14 7 | 152 | -0.039172 |
| 7 1 1 5 | 2 3 1 1 | 2 25 | 1658 | -0.055450 |
| 7 1 1 5 | 1 4 1 1 | 1 26 | 1680 | 0.031433 |
| 1 1 7 5 | 4 3 1 1 | 22 25 | 1678 | 0.031938 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9781
Printed all single excitations greater than 0.197639
Printed all double excitations greater than 0.030640
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= 1.719918
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.801845 21.819301
2 1.415916 38.529032
3 1.719919 46.801369
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -196.536738445954626
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.8193 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3839 %
Double Excitation Contribution : 2.6161 %
||T1||/||T2|| : 6.1012
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 | | 0.980723 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 3 3 2 | 6 28 | 627 | 0.042403 |
| 1 5 3 5 | 1 3 1 2 | 8 28 | 629 | 0.050891 |
| 7 5 5 5 | 1 2 2 2 | 15 27 | 613 | -0.032756 |
| 5 5 7 5 | 6 2 1 2 | 23 27 | 621 | -0.059692 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.197367
Printed all double excitations greater than 0.032349
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 38.5290 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0213 %
Double Excitation Contribution : 2.9787 %
||T1||/||T2|| : 5.7071
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 2 1 | 19 | | 0.971520 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 3 3 2 | 6 28 | 627 | 0.045700 |
| 1 5 3 5 | 1 3 1 2 | 8 28 | 629 | 0.064098 |
| 5 5 7 5 | 6 2 1 2 | 23 27 | 621 | -0.037142 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9754
Printed all single excitations greater than 0.196999
Printed all double excitations greater than 0.034518
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 46.8014 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6529 %
Double Excitation Contribution : 2.3471 %
||T1||/||T2|| : 6.4503
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 | | 0.974107 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 3 3 2 | 6 8 | 167 | -0.034685 |
| 7 1 5 1 | 2 2 1 2 | 14 7 | 152 | -0.039172 |
| 7 1 1 5 | 2 3 1 1 | 2 25 | 1658 | -0.055450 |
| 7 1 1 5 | 1 4 1 1 | 1 26 | 1680 | 0.031433 |
| 1 1 7 5 | 4 3 1 1 | 22 25 | 1678 | 0.031938 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9781
Printed all single excitations greater than 0.197639
Printed all double excitations greater than 0.030640
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= 1.415916
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.801369 21.806348
2 1.416046 38.532560
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= 1.416046
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.801369 21.806353
2 1.416046 38.532559
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -196.840611606316713
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.8064 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4039 %
Double Excitation Contribution : 2.5961 %
||T1||/||T2|| : 6.1253
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 | | 0.980853 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 3 3 2 | 6 28 | 627 | 0.042091 |
| 1 5 3 5 | 1 3 1 2 | 8 28 | 629 | 0.050588 |
| 7 5 5 5 | 1 2 2 2 | 15 27 | 613 | -0.032614 |
| 5 5 7 5 | 6 2 1 2 | 23 27 | 621 | -0.059315 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.197387
Printed all double excitations greater than 0.032225
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 38.5326 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0444 %
Double Excitation Contribution : 2.9556 %
||T1||/||T2|| : 5.7301
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 2 1 | 19 | | 0.971690 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 3 3 2 | 6 28 | 627 | 0.045225 |
| 1 5 3 5 | 1 3 1 2 | 8 28 | 629 | 0.063518 |
| 5 5 7 5 | 6 2 1 2 | 23 27 | 621 | -0.036755 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.197022
Printed all double excitations greater than 0.034383
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.801369
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.800619 21.785940
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.800619
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.800618 21.785915
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -197.456039463191587
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.7859 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4370 %
Double Excitation Contribution : 2.5630 %
||T1||/||T2|| : 6.1658
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 | | 0.981069 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 3 3 2 | 6 28 | 627 | 0.041577 |
| 1 5 3 5 | 1 3 1 2 | 8 28 | 629 | 0.050091 |
| 7 5 5 5 | 1 2 2 2 | 15 27 | 613 | -0.032384 |
| 5 5 7 5 | 6 2 1 2 | 23 27 | 621 | -0.058678 |
| 5 5 3 1 | 6 6 1 2 | 13 12 | 1370 | -0.032067 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9860
Printed all single excitations greater than 0.197420
Printed all double excitations greater than 0.032018
*******************************************************************************
--------------------------
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= 1.684933
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7518023593 20.4575828479
2 1.3589734031 36.9795474016
3 1.6856893780 45.8699413230
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -197.504854788716131
@@ 3 2 -196.897683744928372
@@ 3 3 -196.570967769993985
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.4576 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2404 %
Double Excitation Contribution (+/-): 0.1919 % / 0.5677 %
||T1||/||T2|| : 11.4299
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 | | 0.982776 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 3 3 2 | 6 28 | (-) 627 | -0.020277 |
| 1 5 3 5 | 1 3 1 2 | 8 28 | (-) 629 | -0.028406 |
| 7 5 6 6 | 1 5 1 1 | 10 21 | (+) 1075 | -0.019027 |
| 5 5 3 1 | 4 1 1 3 | 11 13 | (-) 1391 | 0.018660 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9838
Printed all single excitations greater than 0.199239
Printed all double excitations greater than 0.017431
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 36.9795 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0767 %
Double Excitation Contribution (+/-): 0.2064 % / 0.7169 %
||T1||/||T2|| : 10.3590
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 2 1 | 19 | | 0.977103 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 3 3 2 | 6 28 | (-) 627 | -0.025420 |
| 5 5 7 5 | 6 2 1 2 | 23 27 | (-) 621 | 0.019404 |
| 7 5 1 1 | 1 3 1 3 | 1 15 | (-) 1427 | 0.020006 |
| 5 1 3 5 | 1 4 1 2 | 8 31 | (-) 1802 | -0.022030 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9781
Printed all single excitations greater than 0.199075
Printed all double excitations greater than 0.019218
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 45.8699 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3469 %
Double Excitation Contribution (+/-): 0.1392 % / 0.5138 %
||T1||/||T2|| : 12.3337
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 | | 0.966083 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 3 3 2 | 6 8 | (-) 167 | 0.017574 |
| 7 1 1 5 | 2 3 1 1 | 2 25 | (-) 1658 | 0.023675 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9665
Printed all single excitations greater than 0.199346
Printed all double excitations greater than 0.016163
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= 1.685689
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.751804 20.457630
2 1.358974 36.979551
3 1.685690 45.869953
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 -196.570967336737112
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.4576 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2404 %
Double Excitation Contribution (+/-): 0.1919 % / 0.5677 %
||T1||/||T2|| : 11.4299
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 | | 0.982776 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 3 3 2 | 6 28 | (-) 627 | -0.020277 |
| 1 5 3 5 | 1 3 1 2 | 8 28 | (-) 629 | -0.028406 |
| 7 5 6 6 | 1 5 1 1 | 10 21 | (+) 1075 | -0.019027 |
| 5 5 3 1 | 4 1 1 3 | 11 13 | (-) 1391 | 0.018660 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9838
Printed all single excitations greater than 0.199239
Printed all double excitations greater than 0.017431
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 36.9796 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0767 %
Double Excitation Contribution (+/-): 0.2064 % / 0.7169 %
||T1||/||T2|| : 10.3590
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 2 1 | 19 | | 0.977102 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 3 3 2 | 6 28 | (-) 627 | -0.025420 |
| 5 5 7 5 | 6 2 1 2 | 23 27 | (-) 621 | 0.019404 |
| 7 5 1 1 | 1 3 1 3 | 1 15 | (-) 1427 | 0.020006 |
| 5 1 3 5 | 1 4 1 2 | 8 31 | (-) 1802 | -0.022031 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9781
Printed all single excitations greater than 0.199075
Printed all double excitations greater than 0.019218
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 45.8700 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3469 %
Double Excitation Contribution (+/-): 0.1392 % / 0.5138 %
||T1||/||T2|| : 12.3337
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 | | 0.966083 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 3 3 2 | 6 8 | (-) 167 | 0.017574 |
| 7 1 1 5 | 2 3 1 1 | 2 25 | (-) 1658 | 0.023675 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9665
Printed all single excitations greater than 0.199346
Printed all double excitations greater than 0.016163
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= 1.358974
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.751309 20.444167
2 1.359093 36.982791
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= 1.359093
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.751310 20.444173
2 1.359093 36.982791
Converged root to diff. -0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -196.897564539362946
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.4442 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2461 %
Double Excitation Contribution (+/-): 0.1905 % / 0.5635 %
||T1||/||T2|| : 11.4734
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 | | 0.982864 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 3 3 2 | 6 28 | (-) 627 | -0.020131 |
| 1 5 3 5 | 1 3 1 2 | 8 28 | (-) 629 | -0.028237 |
| 7 5 6 6 | 1 5 1 1 | 10 21 | (+) 1075 | -0.018867 |
| 5 5 3 1 | 4 1 1 3 | 11 13 | (-) 1391 | 0.018586 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9838
Printed all single excitations greater than 0.199245
Printed all double excitations greater than 0.017366
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 36.9828 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0838 %
Double Excitation Contribution (+/-): 0.2050 % / 0.7113 %
||T1||/||T2|| : 10.3991
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 2 1 | 19 | | 0.977247 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 3 3 2 | 6 28 | (-) 627 | -0.025161 |
| 5 5 7 5 | 6 2 1 2 | 23 27 | (-) 621 | 0.019193 |
| 7 5 1 1 | 1 3 1 3 | 1 15 | (-) 1427 | 0.019969 |
| 5 1 3 5 | 1 4 1 2 | 8 31 | (-) 1802 | -0.021972 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9782
Printed all single excitations greater than 0.199082
Printed all double excitations greater than 0.019144
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.751310
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.750593 20.424678
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.750593
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.750592 20.424649
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -197.506065100578638
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.4246 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2549 %
Double Excitation Contribution (+/-): 0.1883 % / 0.5568 %
||T1||/||T2|| : 11.5418
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 | | 0.982994 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 3 3 2 | 6 28 | (-) 627 | -0.019906 |
| 1 5 3 5 | 1 3 1 2 | 8 28 | (-) 629 | -0.027957 |
| 7 5 6 6 | 1 5 1 1 | 10 21 | (+) 1075 | -0.018622 |
| 5 5 3 1 | 4 1 1 3 | 11 13 | (-) 1391 | 0.018462 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.199254
Printed all double excitations greater than 0.017264
*******************************************************************************
--------------------------
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= 1.810213
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.3833326106 37.6423951575
2 1.3942341288 37.9390405561
3 1.6561186540 45.0652809914
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -196.873324537368831
@@ 4 2 -196.862423019228260
@@ 4 3 -196.600538493976075
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 37.6424 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2681 %
Double Excitation Contribution : 1.7319 %
||T1||/||T2|| : 7.5326
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 | | -0.692735 |
| 7 6 | 1 1 | 10 | | 0.692735 |
+-----------------------------------------------------------------------------+
| 7 2 5 1 | 1 2 2 3 | 15 6 | 130 | -0.011186 |
| 8 2 6 1 | 1 1 1 3 | 17 5 | 109 | 0.005606 |
| 8 2 6 1 | 1 2 1 3 | 17 6 | 132 | 0.005755 |
| 5 2 7 1 | 2 2 1 3 | 19 6 | 134 | -0.005697 |
| 7 1 5 2 | 1 1 2 1 | 15 7 | 153 | -0.009975 |
| 7 1 5 2 | 1 2 2 1 | 15 8 | 176 | 0.005397 |
| 7 1 5 2 | 1 4 2 1 | 15 10 | 222 | -0.009975 |
| 8 1 6 2 | 1 1 1 1 | 17 7 | 155 | 0.005574 |
| 8 1 6 2 | 1 4 1 1 | 17 10 | 224 | 0.005574 |
| 5 1 7 2 | 2 1 1 1 | 19 7 | 157 | -0.006791 |
| 5 1 7 2 | 2 4 1 1 | 19 10 | 226 | -0.006791 |
| 3 6 1 5 | 2 1 3 2 | 6 15 | 328 | 0.011186 |
| 4 6 2 5 | 1 1 1 2 | 7 15 | 329 | -0.005397 |
| 1 6 3 5 | 2 1 1 2 | 9 15 | 331 | -0.009975 |
| 1 6 3 5 | 5 1 1 2 | 12 15 | 334 | 0.009975 |
| 8 6 6 5 | 1 1 1 2 | 17 15 | 339 | -0.012970 |
| 5 6 7 5 | 3 1 1 2 | 20 15 | 342 | -0.011764 |
| 5 6 7 5 | 6 1 1 2 | 23 15 | 345 | 0.011764 |
| 3 5 1 6 | 1 2 3 1 | 5 18 | 396 | -0.005606 |
| 3 5 1 6 | 2 2 3 1 | 6 18 | 397 | -0.005755 |
| 3 5 1 6 | 2 4 3 1 | 6 20 | 443 | 0.005697 |
| 1 5 3 6 | 2 2 1 1 | 9 18 | 400 | 0.005574 |
| 1 5 3 6 | 5 2 1 1 | 12 18 | 403 | -0.005574 |
| 1 5 3 6 | 2 4 1 1 | 9 20 | 446 | -0.006791 |
| 1 5 3 6 | 5 4 1 1 | 12 20 | 449 | 0.006791 |
| 7 5 5 6 | 1 1 2 1 | 15 17 | 383 | -0.011764 |
| 7 5 5 6 | 1 2 2 1 | 15 18 | 406 | 0.012970 |
| 7 5 5 6 | 1 5 2 1 | 15 21 | 475 | -0.011764 |
| 8 5 6 6 | 1 1 1 1 | 17 17 | 385 | 0.007511 |
| 8 5 6 6 | 1 5 1 1 | 17 21 | 477 | 0.007511 |
| 5 5 7 6 | 2 1 1 1 | 19 17 | 387 | -0.007956 |
| 5 5 7 6 | 3 2 1 1 | 20 18 | 411 | 0.007511 |
| 5 5 7 6 | 6 2 1 1 | 23 18 | 414 | -0.007511 |
| 5 5 7 6 | 3 4 1 1 | 20 20 | 457 | -0.007956 |
| 5 5 7 6 | 6 4 1 1 | 23 20 | 460 | 0.007956 |
| 5 5 7 6 | 2 5 1 1 | 19 21 | 479 | -0.007956 |
| 4 1 1 1 | 1 1 2 2 | 2 6 | 596 | -0.006287 |
| 3 1 2 1 | 1 1 1 2 | 4 6 | 598 | 0.006287 |
| 8 1 5 1 | 1 1 2 3 | 9 11 | 668 | -0.006374 |
| 7 1 6 1 | 2 3 1 2 | 11 8 | 631 | -0.005278 |
| 6 1 7 1 | 2 3 1 2 | 13 8 | 633 | 0.005278 |
| 6 2 7 2 | 1 1 1 1 | 12 16 | 736 | 0.006374 |
| 4 5 1 5 | 1 6 2 1 | 2 25 | 843 | 0.007778 |
| 4 5 1 5 | 1 1 1 2 | 1 26 | 855 | -0.008939 |
| 4 5 1 5 | 1 1 2 2 | 2 26 | 856 | -0.012725 |
| 4 5 1 5 | 1 1 3 2 | 3 26 | 857 | -0.005278 |
| 4 5 1 5 | 1 2 3 2 | 3 27 | 870 | -0.014513 |
| 4 5 1 5 | 1 6 3 2 | 3 31 | 922 | -0.006287 |
| 3 5 2 5 | 2 2 1 2 | 5 27 | 872 | 0.006177 |
| 2 5 3 5 | 1 1 1 2 | 6 26 | 860 | -0.017243 |
| 2 5 3 5 | 1 2 1 2 | 6 27 | 873 | -0.007778 |
| 2 5 3 5 | 1 6 1 2 | 6 31 | 925 | 0.008939 |
| 2 5 3 5 | 2 6 1 2 | 7 31 | 926 | 0.012725 |
| 8 5 5 5 | 1 1 1 2 | 8 26 | 862 | -0.012898 |
| 8 5 5 5 | 1 2 2 2 | 9 27 | 876 | 0.024485 |
| 8 5 5 5 | 1 6 1 2 | 8 31 | 927 | -0.005278 |
| 7 5 6 5 | 2 6 1 1 | 11 25 | 852 | -0.006287 |
| 7 5 6 5 | 2 2 1 2 | 11 27 | 878 | 0.024485 |
| 7 5 6 5 | 2 6 1 2 | 11 31 | 930 | 0.012898 |
| 6 5 7 5 | 2 5 1 1 | 13 24 | 841 | -0.007778 |
| 6 5 7 5 | 2 6 1 2 | 13 31 | 932 | 0.017243 |
| 4 6 1 6 | 1 2 1 1 | 1 33 | 946 | -0.024485 |
| 4 6 1 6 | 1 2 3 1 | 3 33 | 948 | -0.024485 |
| 8 6 5 6 | 1 1 1 1 | 8 32 | 940 | 0.014513 |
| 7 6 6 6 | 1 1 1 1 | 10 32 | 942 | -0.006177 |
| 7 6 6 6 | 2 1 1 1 | 11 32 | 943 | -0.007778 |
| 3 6 5 1 | 2 1 2 3 | 17 5 | 1093 | 0.007742 |
| 1 6 7 1 | 2 1 1 2 | 20 3 | 1050 | -0.006839 |
| 1 6 7 1 | 5 1 1 2 | 23 3 | 1053 | 0.006839 |
| 1 6 7 1 | 1 1 1 3 | 19 5 | 1095 | -0.006959 |
| 1 6 7 1 | 2 1 1 3 | 20 5 | 1096 | -0.007255 |
| 1 6 7 1 | 5 1 1 3 | 23 5 | 1099 | 0.007255 |
| 7 2 1 5 | 1 2 3 2 | 5 17 | 1357 | -0.007742 |
| 1 2 7 5 | 1 2 1 2 | 19 17 | 1371 | 0.005302 |
| 7 1 1 6 | 1 1 2 1 | 3 18 | 1378 | -0.006839 |
| 7 1 1 6 | 1 1 3 1 | 5 18 | 1380 | -0.007255 |
| 7 1 1 6 | 1 3 3 1 | 5 20 | 1426 | 0.006959 |
| 7 1 1 6 | 1 4 2 1 | 3 21 | 1447 | -0.006839 |
| 7 1 1 6 | 1 4 3 1 | 5 21 | 1449 | -0.007255 |
| 3 1 5 6 | 2 3 2 1 | 17 20 | 1438 | -0.005302 |
| 1 1 7 6 | 1 1 1 1 | 19 18 | 1394 | 0.008093 |
| 1 1 7 6 | 2 3 1 1 | 20 20 | 1441 | 0.008093 |
| 1 1 7 6 | 5 3 1 1 | 23 20 | 1444 | -0.008093 |
| 1 1 7 6 | 1 4 1 1 | 19 21 | 1463 | 0.008093 |
| 8 5 1 1 | 1 6 1 2 | 1 12 | 1657 | 0.011317 |
| 8 5 1 1 | 1 5 1 3 | 1 17 | 1722 | 0.013280 |
| 7 5 2 1 | 2 4 1 2 | 5 10 | 1635 | -0.020157 |
| 7 5 2 1 | 2 3 1 3 | 5 15 | 1700 | 0.010563 |
| 7 5 2 1 | 1 4 1 3 | 4 16 | 1712 | -0.014228 |
| 7 5 2 1 | 2 5 1 3 | 5 17 | 1726 | 0.016546 |
| 6 5 3 1 | 2 5 1 2 | 7 11 | 1650 | -0.013280 |
| 6 5 3 1 | 1 3 1 3 | 6 15 | 1701 | -0.012020 |
| 6 5 3 1 | 2 3 1 3 | 7 15 | 1702 | -0.007497 |
| 6 5 3 1 | 1 4 1 3 | 6 16 | 1714 | -0.014228 |
| 6 5 3 1 | 1 5 1 3 | 6 17 | 1727 | -0.011317 |
| 6 5 3 1 | 2 5 1 3 | 7 17 | 1728 | 0.019711 |
| 4 5 5 1 | 1 5 1 3 | 8 17 | 1729 | -0.013602 |
| 3 5 6 1 | 2 3 1 2 | 11 9 | 1628 | -0.010563 |
| 3 5 6 1 | 1 4 1 2 | 10 10 | 1640 | 0.014228 |
| 3 5 6 1 | 2 5 1 2 | 11 11 | 1654 | -0.019711 |
| 2 5 7 1 | 1 3 1 2 | 12 9 | 1629 | 0.012020 |
| 2 5 7 1 | 2 3 1 2 | 13 9 | 1630 | 0.007497 |
| 2 5 7 1 | 1 4 1 2 | 12 10 | 1642 | 0.014228 |
| 2 5 7 1 | 1 5 1 2 | 12 11 | 1655 | 0.013602 |
| 2 5 7 1 | 2 5 1 2 | 13 11 | 1656 | -0.016546 |
| 2 5 7 1 | 1 3 1 3 | 12 15 | 1707 | 0.020157 |
| 8 1 1 5 | 1 1 2 2 | 2 28 | 1866 | -0.006248 |
| 8 1 1 5 | 1 5 1 2 | 1 32 | 1917 | -0.009047 |
| 7 1 2 5 | 2 5 1 1 | 5 27 | 1856 | 0.007845 |
| 6 1 3 5 | 1 4 1 1 | 6 26 | 1844 | -0.007236 |
| 6 1 3 5 | 2 4 1 1 | 7 26 | 1845 | 0.009047 |
| 6 1 3 5 | 1 1 1 2 | 6 28 | 1870 | -0.009293 |
| 6 1 3 5 | 2 1 1 2 | 7 28 | 1871 | 0.008619 |
| 6 1 3 5 | 1 5 1 2 | 6 32 | 1922 | -0.010627 |
| 6 1 3 5 | 2 5 1 2 | 7 32 | 1923 | 0.016399 |
| 4 1 5 5 | 1 1 1 2 | 8 28 | 1872 | -0.009293 |
| 4 1 5 5 | 1 1 2 2 | 9 28 | 1873 | 0.010657 |
| 2 1 7 5 | 1 4 1 1 | 12 26 | 1850 | 0.010627 |
| 2 1 7 5 | 2 4 1 1 | 13 26 | 1851 | -0.016399 |
| 2 1 7 5 | 2 4 1 2 | 13 31 | 1916 | 0.007236 |
| 8 2 1 6 | 1 1 1 1 | 1 33 | 1930 | -0.007845 |
| 8 2 1 6 | 1 2 1 1 | 1 34 | 1943 | -0.010657 |
| 8 2 1 6 | 1 2 2 1 | 2 34 | 1944 | 0.009293 |
| 8 2 1 6 | 1 2 3 1 | 3 34 | 1945 | -0.008619 |
| 4 2 5 6 | 1 1 2 1 | 9 33 | 1938 | 0.006248 |
| 2 2 7 6 | 2 1 1 1 | 13 33 | 1942 | 0.009293 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9873
Printed all single excitations greater than 0.198261
Printed all double excitations greater than 0.005264
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 37.9390 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8048 %
Double Excitation Contribution : 2.1952 %
||T1||/||T2|| : 6.6749
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 | | 0.693615 |
| 7 6 | 1 1 | 10 | | 0.693615 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 17 18 | 408 | -0.039180 |
| 8 5 5 5 | 1 2 2 2 | 9 27 | 876 | 0.031413 |
| 4 6 1 6 | 1 2 3 1 | 3 33 | 948 | 0.031413 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9827
Printed all single excitations greater than 0.197793
Printed all double excitations greater than 0.029632
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 45.0653 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2782 %
Double Excitation Contribution : 99.7218 %
||T1||/||T2|| : 0.0528
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 | | -0.015875 |
| 3 2 | 1 1 | 4 | | -0.015874 |
| 6 7 | 1 1 | 12 | | 0.033431 |
| 7 6 | 1 1 | 10 | | 0.033431 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 17 18 | 408 | 0.935379 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9368
Printed all single excitations greater than 0.010550
Printed all double excitations greater than 0.199722
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= 1.656119
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.383289 37.641197
2 1.394199 37.938073
3 1.662183 45.230299
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= 1.662183
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.383291 37.641262
2 1.394201 37.938130
3 1.661954 45.224065
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= 1.661954
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.383291 37.641259
2 1.394201 37.938127
3 1.661963 45.224301
Converged root to diff. -0.000009 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -196.594694607760090
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 37.6413 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2716 %
Double Excitation Contribution : 1.7284 %
||T1||/||T2|| : 7.5404
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 | | -0.692756 |
| 7 6 | 1 1 | 10 | | 0.692756 |
+-----------------------------------------------------------------------------+
| 7 2 5 1 | 1 2 2 3 | 15 6 | 130 | -0.011183 |
| 8 2 6 1 | 1 1 1 3 | 17 5 | 109 | 0.005602 |
| 8 2 6 1 | 1 2 1 3 | 17 6 | 132 | 0.005750 |
| 5 2 7 1 | 2 2 1 3 | 19 6 | 134 | -0.005695 |
| 7 1 5 2 | 1 1 2 1 | 15 7 | 153 | -0.009973 |
| 7 1 5 2 | 1 2 2 1 | 15 8 | 176 | 0.005389 |
| 7 1 5 2 | 1 4 2 1 | 15 10 | 222 | -0.009973 |
| 8 1 6 2 | 1 1 1 1 | 17 7 | 155 | 0.005571 |
| 8 1 6 2 | 1 4 1 1 | 17 10 | 224 | 0.005571 |
| 5 1 7 2 | 2 1 1 1 | 19 7 | 157 | -0.006790 |
| 5 1 7 2 | 2 4 1 1 | 19 10 | 226 | -0.006790 |
| 3 6 1 5 | 2 1 3 2 | 6 15 | 328 | 0.011183 |
| 4 6 2 5 | 1 1 1 2 | 7 15 | 329 | -0.005389 |
| 1 6 3 5 | 2 1 1 2 | 9 15 | 331 | -0.009973 |
| 1 6 3 5 | 5 1 1 2 | 12 15 | 334 | 0.009973 |
| 8 6 6 5 | 1 1 1 2 | 17 15 | 339 | -0.012949 |
| 5 6 7 5 | 3 1 1 2 | 20 15 | 342 | -0.011761 |
| 5 6 7 5 | 6 1 1 2 | 23 15 | 345 | 0.011761 |
| 3 5 1 6 | 1 2 3 1 | 5 18 | 396 | -0.005602 |
| 3 5 1 6 | 2 2 3 1 | 6 18 | 397 | -0.005750 |
| 3 5 1 6 | 2 4 3 1 | 6 20 | 443 | 0.005695 |
| 1 5 3 6 | 2 2 1 1 | 9 18 | 400 | 0.005571 |
| 1 5 3 6 | 5 2 1 1 | 12 18 | 403 | -0.005571 |
| 1 5 3 6 | 2 4 1 1 | 9 20 | 446 | -0.006790 |
| 1 5 3 6 | 5 4 1 1 | 12 20 | 449 | 0.006790 |
| 7 5 5 6 | 1 1 2 1 | 15 17 | 383 | -0.011761 |
| 7 5 5 6 | 1 2 2 1 | 15 18 | 406 | 0.012949 |
| 7 5 5 6 | 1 5 2 1 | 15 21 | 475 | -0.011761 |
| 8 5 6 6 | 1 1 1 1 | 17 17 | 385 | 0.007506 |
| 8 5 6 6 | 1 5 1 1 | 17 21 | 477 | 0.007506 |
| 5 5 7 6 | 2 1 1 1 | 19 17 | 387 | -0.007955 |
| 5 5 7 6 | 3 2 1 1 | 20 18 | 411 | 0.007506 |
| 5 5 7 6 | 6 2 1 1 | 23 18 | 414 | -0.007506 |
| 5 5 7 6 | 3 4 1 1 | 20 20 | 457 | -0.007955 |
| 5 5 7 6 | 6 4 1 1 | 23 20 | 460 | 0.007955 |
| 5 5 7 6 | 2 5 1 1 | 19 21 | 479 | -0.007955 |
| 4 1 1 1 | 1 1 2 2 | 2 6 | 596 | -0.006284 |
| 3 1 2 1 | 1 1 1 2 | 4 6 | 598 | 0.006284 |
| 8 1 5 1 | 1 1 2 3 | 9 11 | 668 | -0.006383 |
| 7 1 6 1 | 2 3 1 2 | 11 8 | 631 | -0.005276 |
| 6 1 7 1 | 2 3 1 2 | 13 8 | 633 | 0.005276 |
| 6 2 7 2 | 1 1 1 1 | 12 16 | 736 | 0.006383 |
| 4 5 1 5 | 1 6 2 1 | 2 25 | 843 | 0.007775 |
| 4 5 1 5 | 1 1 1 2 | 1 26 | 855 | -0.008933 |
| 4 5 1 5 | 1 1 2 2 | 2 26 | 856 | -0.012709 |
| 4 5 1 5 | 1 1 3 2 | 3 26 | 857 | -0.005276 |
| 4 5 1 5 | 1 2 3 2 | 3 27 | 870 | -0.014493 |
| 4 5 1 5 | 1 6 3 2 | 3 31 | 922 | -0.006284 |
| 3 5 2 5 | 2 2 1 2 | 5 27 | 872 | 0.006177 |
| 2 5 3 5 | 1 1 1 2 | 6 26 | 860 | -0.017223 |
| 2 5 3 5 | 1 2 1 2 | 6 27 | 873 | -0.007775 |
| 2 5 3 5 | 1 6 1 2 | 6 31 | 925 | 0.008933 |
| 2 5 3 5 | 2 6 1 2 | 7 31 | 926 | 0.012709 |
| 8 5 5 5 | 1 1 1 2 | 8 26 | 862 | -0.012882 |
| 8 5 5 5 | 1 2 2 2 | 9 27 | 876 | 0.024451 |
| 8 5 5 5 | 1 6 1 2 | 8 31 | 927 | -0.005276 |
| 7 5 6 5 | 2 6 1 1 | 11 25 | 852 | -0.006284 |
| 7 5 6 5 | 2 2 1 2 | 11 27 | 878 | 0.024451 |
| 7 5 6 5 | 2 6 1 2 | 11 31 | 930 | 0.012882 |
| 6 5 7 5 | 2 5 1 1 | 13 24 | 841 | -0.007775 |
| 6 5 7 5 | 2 6 1 2 | 13 31 | 932 | 0.017223 |
| 4 6 1 6 | 1 2 1 1 | 1 33 | 946 | -0.024451 |
| 4 6 1 6 | 1 2 3 1 | 3 33 | 948 | -0.024451 |
| 8 6 5 6 | 1 1 1 1 | 8 32 | 940 | 0.014493 |
| 7 6 6 6 | 1 1 1 1 | 10 32 | 942 | -0.006177 |
| 7 6 6 6 | 2 1 1 1 | 11 32 | 943 | -0.007775 |
| 3 6 5 1 | 2 1 2 3 | 17 5 | 1093 | 0.007739 |
| 1 6 7 1 | 2 1 1 2 | 20 3 | 1050 | -0.006837 |
| 1 6 7 1 | 5 1 1 2 | 23 3 | 1053 | 0.006837 |
| 1 6 7 1 | 1 1 1 3 | 19 5 | 1095 | -0.006952 |
| 1 6 7 1 | 2 1 1 3 | 20 5 | 1096 | -0.007252 |
| 1 6 7 1 | 5 1 1 3 | 23 5 | 1099 | 0.007252 |
| 7 2 1 5 | 1 2 3 2 | 5 17 | 1357 | -0.007739 |
| 1 2 7 5 | 1 2 1 2 | 19 17 | 1371 | 0.005301 |
| 7 1 1 6 | 1 1 2 1 | 3 18 | 1378 | -0.006837 |
| 7 1 1 6 | 1 1 3 1 | 5 18 | 1380 | -0.007252 |
| 7 1 1 6 | 1 3 3 1 | 5 20 | 1426 | 0.006952 |
| 7 1 1 6 | 1 4 2 1 | 3 21 | 1447 | -0.006837 |
| 7 1 1 6 | 1 4 3 1 | 5 21 | 1449 | -0.007252 |
| 3 1 5 6 | 2 3 2 1 | 17 20 | 1438 | -0.005301 |
| 1 1 7 6 | 1 1 1 1 | 19 18 | 1394 | 0.008088 |
| 1 1 7 6 | 2 3 1 1 | 20 20 | 1441 | 0.008088 |
| 1 1 7 6 | 5 3 1 1 | 23 20 | 1444 | -0.008088 |
| 1 1 7 6 | 1 4 1 1 | 19 21 | 1463 | 0.008088 |
| 8 5 1 1 | 1 6 1 2 | 1 12 | 1657 | 0.011313 |
| 8 5 1 1 | 1 5 1 3 | 1 17 | 1722 | 0.013268 |
| 7 5 2 1 | 2 4 1 2 | 5 10 | 1635 | -0.020141 |
| 7 5 2 1 | 2 3 1 3 | 5 15 | 1700 | 0.010554 |
| 7 5 2 1 | 1 4 1 3 | 4 16 | 1712 | -0.014214 |
| 7 5 2 1 | 2 5 1 3 | 5 17 | 1726 | 0.016519 |
| 6 5 3 1 | 2 5 1 2 | 7 11 | 1650 | -0.013268 |
| 6 5 3 1 | 1 3 1 3 | 6 15 | 1701 | -0.012016 |
| 6 5 3 1 | 2 3 1 3 | 7 15 | 1702 | -0.007496 |
| 6 5 3 1 | 1 4 1 3 | 6 16 | 1714 | -0.014214 |
| 6 5 3 1 | 1 5 1 3 | 6 17 | 1727 | -0.011313 |
| 6 5 3 1 | 2 5 1 3 | 7 17 | 1728 | 0.019682 |
| 4 5 5 1 | 1 5 1 3 | 8 17 | 1729 | -0.013598 |
| 3 5 6 1 | 2 3 1 2 | 11 9 | 1628 | -0.010554 |
| 3 5 6 1 | 1 4 1 2 | 10 10 | 1640 | 0.014214 |
| 3 5 6 1 | 2 5 1 2 | 11 11 | 1654 | -0.019682 |
| 2 5 7 1 | 1 3 1 2 | 12 9 | 1629 | 0.012016 |
| 2 5 7 1 | 2 3 1 2 | 13 9 | 1630 | 0.007496 |
| 2 5 7 1 | 1 4 1 2 | 12 10 | 1642 | 0.014214 |
| 2 5 7 1 | 1 5 1 2 | 12 11 | 1655 | 0.013598 |
| 2 5 7 1 | 2 5 1 2 | 13 11 | 1656 | -0.016519 |
| 2 5 7 1 | 1 3 1 3 | 12 15 | 1707 | 0.020141 |
| 8 1 1 5 | 1 1 2 2 | 2 28 | 1866 | -0.006228 |
| 8 1 1 5 | 1 5 1 2 | 1 32 | 1917 | -0.009044 |
| 7 1 2 5 | 2 5 1 1 | 5 27 | 1856 | 0.007812 |
| 6 1 3 5 | 1 4 1 1 | 6 26 | 1844 | -0.007218 |
| 6 1 3 5 | 2 4 1 1 | 7 26 | 1845 | 0.009044 |
| 6 1 3 5 | 1 1 1 2 | 6 28 | 1870 | -0.009231 |
| 6 1 3 5 | 2 1 1 2 | 7 28 | 1871 | 0.008616 |
| 6 1 3 5 | 1 5 1 2 | 6 32 | 1922 | -0.010603 |
| 6 1 3 5 | 2 5 1 2 | 7 32 | 1923 | 0.016374 |
| 4 1 5 5 | 1 1 1 2 | 8 28 | 1872 | -0.009231 |
| 4 1 5 5 | 1 1 2 2 | 9 28 | 1873 | 0.010653 |
| 2 1 7 5 | 1 4 1 1 | 12 26 | 1850 | 0.010603 |
| 2 1 7 5 | 2 4 1 1 | 13 26 | 1851 | -0.016374 |
| 2 1 7 5 | 2 4 1 2 | 13 31 | 1916 | 0.007218 |
| 8 2 1 6 | 1 1 1 1 | 1 33 | 1930 | -0.007812 |
| 8 2 1 6 | 1 2 1 1 | 1 34 | 1943 | -0.010653 |
| 8 2 1 6 | 1 2 2 1 | 2 34 | 1944 | 0.009231 |
| 8 2 1 6 | 1 2 3 1 | 3 34 | 1945 | -0.008616 |
| 4 2 5 6 | 1 1 2 1 | 9 33 | 1938 | 0.006228 |
| 2 2 7 6 | 2 1 1 1 | 13 33 | 1942 | 0.009231 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9873
Printed all single excitations greater than 0.198264
Printed all double excitations greater than 0.005259
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 37.9381 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8184 %
Double Excitation Contribution : 2.1816 %
||T1||/||T2|| : 6.6960
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 | | 0.693671 |
| 7 6 | 1 1 | 10 | | 0.693671 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 17 18 | 408 | -0.038275 |
| 8 5 5 5 | 1 2 2 2 | 9 27 | 876 | 0.031376 |
| 4 6 1 6 | 1 2 3 1 | 3 33 | 948 | 0.031376 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9827
Printed all single excitations greater than 0.197806
Printed all double excitations greater than 0.029541
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 45.2243 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2773 %
Double Excitation Contribution : 99.7227 %
||T1||/||T2|| : 0.0527
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | -0.016302 |
| 3 2 | 1 1 | 4 | | -0.016302 |
| 6 7 | 1 1 | 12 | | 0.033148 |
| 7 6 | 1 1 | 10 | | 0.033148 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 17 18 | 408 | 0.934183 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9356
Printed all single excitations greater than 0.010532
Printed all double excitations greater than 0.199723
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= 1.394201
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.383223 37.639414
2 1.394146 37.936640
Converged root to diff. 0.000055 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -196.862511248278167
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 37.6394 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2772 %
Double Excitation Contribution : 1.7228 %
||T1||/||T2|| : 7.5529
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 | | -0.692791 |
| 7 6 | 1 1 | 10 | | 0.692791 |
+-----------------------------------------------------------------------------+
| 7 2 5 1 | 1 2 2 3 | 15 6 | 130 | -0.011177 |
| 8 2 6 1 | 1 1 1 3 | 17 5 | 109 | 0.005592 |
| 8 2 6 1 | 1 2 1 3 | 17 6 | 132 | 0.005744 |
| 5 2 7 1 | 2 2 1 3 | 19 6 | 134 | -0.005694 |
| 7 1 5 2 | 1 1 2 1 | 15 7 | 153 | -0.009968 |
| 7 1 5 2 | 1 2 2 1 | 15 8 | 176 | 0.005377 |
| 7 1 5 2 | 1 4 2 1 | 15 10 | 222 | -0.009968 |
| 8 1 6 2 | 1 1 1 1 | 17 7 | 155 | 0.005566 |
| 8 1 6 2 | 1 4 1 1 | 17 10 | 224 | 0.005566 |
| 5 1 7 2 | 2 1 1 1 | 19 7 | 157 | -0.006788 |
| 5 1 7 2 | 2 4 1 1 | 19 10 | 226 | -0.006788 |
| 3 6 1 5 | 2 1 3 2 | 6 15 | 328 | 0.011177 |
| 4 6 2 5 | 1 1 1 2 | 7 15 | 329 | -0.005377 |
| 1 6 3 5 | 2 1 1 2 | 9 15 | 331 | -0.009968 |
| 1 6 3 5 | 5 1 1 2 | 12 15 | 334 | 0.009968 |
| 8 6 6 5 | 1 1 1 2 | 17 15 | 339 | -0.012915 |
| 5 6 7 5 | 3 1 1 2 | 20 15 | 342 | -0.011757 |
| 5 6 7 5 | 6 1 1 2 | 23 15 | 345 | 0.011757 |
| 3 5 1 6 | 1 2 3 1 | 5 18 | 396 | -0.005592 |
| 3 5 1 6 | 2 2 3 1 | 6 18 | 397 | -0.005744 |
| 3 5 1 6 | 2 4 3 1 | 6 20 | 443 | 0.005694 |
| 1 5 3 6 | 2 2 1 1 | 9 18 | 400 | 0.005566 |
| 1 5 3 6 | 5 2 1 1 | 12 18 | 403 | -0.005566 |
| 1 5 3 6 | 2 4 1 1 | 9 20 | 446 | -0.006788 |
| 1 5 3 6 | 5 4 1 1 | 12 20 | 449 | 0.006788 |
| 7 5 5 6 | 1 1 2 1 | 15 17 | 383 | -0.011757 |
| 7 5 5 6 | 1 2 2 1 | 15 18 | 406 | 0.012915 |
| 7 5 5 6 | 1 5 2 1 | 15 21 | 475 | -0.011757 |
| 8 5 6 6 | 1 1 1 1 | 17 17 | 385 | 0.007499 |
| 8 5 6 6 | 1 5 1 1 | 17 21 | 477 | 0.007499 |
| 5 5 7 6 | 2 1 1 1 | 19 17 | 387 | -0.007952 |
| 5 5 7 6 | 3 2 1 1 | 20 18 | 411 | 0.007499 |
| 5 5 7 6 | 6 2 1 1 | 23 18 | 414 | -0.007499 |
| 5 5 7 6 | 3 4 1 1 | 20 20 | 457 | -0.007952 |
| 5 5 7 6 | 6 4 1 1 | 23 20 | 460 | 0.007952 |
| 5 5 7 6 | 2 5 1 1 | 19 21 | 479 | -0.007952 |
| 4 1 1 1 | 1 1 2 2 | 2 6 | 596 | -0.006281 |
| 3 1 2 1 | 1 1 1 2 | 4 6 | 598 | 0.006281 |
| 8 1 5 1 | 1 1 2 3 | 9 11 | 668 | -0.006397 |
| 7 1 6 1 | 2 3 1 2 | 11 8 | 631 | -0.005272 |
| 6 1 7 1 | 2 3 1 2 | 13 8 | 633 | 0.005272 |
| 6 2 7 2 | 1 1 1 1 | 12 16 | 736 | 0.006397 |
| 4 5 1 5 | 1 6 2 1 | 2 25 | 843 | 0.007771 |
| 4 5 1 5 | 1 1 1 2 | 1 26 | 855 | -0.008926 |
| 4 5 1 5 | 1 1 2 2 | 2 26 | 856 | -0.012685 |
| 4 5 1 5 | 1 1 3 2 | 3 26 | 857 | -0.005272 |
| 4 5 1 5 | 1 2 3 2 | 3 27 | 870 | -0.014462 |
| 4 5 1 5 | 1 6 3 2 | 3 31 | 922 | -0.006281 |
| 3 5 2 5 | 2 2 1 2 | 5 27 | 872 | 0.006178 |
| 2 5 3 5 | 1 1 1 2 | 6 26 | 860 | -0.017194 |
| 2 5 3 5 | 1 2 1 2 | 6 27 | 873 | -0.007771 |
| 2 5 3 5 | 1 6 1 2 | 6 31 | 925 | 0.008926 |
| 2 5 3 5 | 2 6 1 2 | 7 31 | 926 | 0.012685 |
| 8 5 5 5 | 1 1 1 2 | 8 26 | 862 | -0.012859 |
| 8 5 5 5 | 1 2 2 2 | 9 27 | 876 | 0.024396 |
| 8 5 5 5 | 1 6 1 2 | 8 31 | 927 | -0.005272 |
| 7 5 6 5 | 2 6 1 1 | 11 25 | 852 | -0.006281 |
| 7 5 6 5 | 2 2 1 2 | 11 27 | 878 | 0.024396 |
| 7 5 6 5 | 2 6 1 2 | 11 31 | 930 | 0.012859 |
| 6 5 7 5 | 2 5 1 1 | 13 24 | 841 | -0.007771 |
| 6 5 7 5 | 2 6 1 2 | 13 31 | 932 | 0.017194 |
| 4 6 1 6 | 1 2 1 1 | 1 33 | 946 | -0.024396 |
| 4 6 1 6 | 1 2 3 1 | 3 33 | 948 | -0.024396 |
| 8 6 5 6 | 1 1 1 1 | 8 32 | 940 | 0.014462 |
| 7 6 6 6 | 1 1 1 1 | 10 32 | 942 | -0.006178 |
| 7 6 6 6 | 2 1 1 1 | 11 32 | 943 | -0.007771 |
| 3 6 5 1 | 2 1 2 3 | 17 5 | 1093 | 0.007734 |
| 1 6 7 1 | 2 1 1 2 | 20 3 | 1050 | -0.006833 |
| 1 6 7 1 | 5 1 1 2 | 23 3 | 1053 | 0.006833 |
| 1 6 7 1 | 1 1 1 3 | 19 5 | 1095 | -0.006941 |
| 1 6 7 1 | 2 1 1 3 | 20 5 | 1096 | -0.007248 |
| 1 6 7 1 | 5 1 1 3 | 23 5 | 1099 | 0.007248 |
| 7 2 1 5 | 1 2 3 2 | 5 17 | 1357 | -0.007734 |
| 1 2 7 5 | 1 2 1 2 | 19 17 | 1371 | 0.005298 |
| 7 1 1 6 | 1 1 2 1 | 3 18 | 1378 | -0.006833 |
| 7 1 1 6 | 1 1 3 1 | 5 18 | 1380 | -0.007248 |
| 7 1 1 6 | 1 3 3 1 | 5 20 | 1426 | 0.006941 |
| 7 1 1 6 | 1 4 2 1 | 3 21 | 1447 | -0.006833 |
| 7 1 1 6 | 1 4 3 1 | 5 21 | 1449 | -0.007248 |
| 3 1 5 6 | 2 3 2 1 | 17 20 | 1438 | -0.005298 |
| 1 1 7 6 | 1 1 1 1 | 19 18 | 1394 | 0.008080 |
| 1 1 7 6 | 2 3 1 1 | 20 20 | 1441 | 0.008080 |
| 1 1 7 6 | 5 3 1 1 | 23 20 | 1444 | -0.008080 |
| 1 1 7 6 | 1 4 1 1 | 19 21 | 1463 | 0.008080 |
| 8 5 1 1 | 1 6 1 2 | 1 12 | 1657 | 0.011305 |
| 8 5 1 1 | 1 5 1 3 | 1 17 | 1722 | 0.013249 |
| 7 5 2 1 | 2 4 1 2 | 5 10 | 1635 | -0.020116 |
| 7 5 2 1 | 2 3 1 3 | 5 15 | 1700 | 0.010538 |
| 7 5 2 1 | 1 4 1 3 | 4 16 | 1712 | -0.014193 |
| 7 5 2 1 | 2 5 1 3 | 5 17 | 1726 | 0.016478 |
| 6 5 3 1 | 2 5 1 2 | 7 11 | 1650 | -0.013249 |
| 6 5 3 1 | 1 3 1 3 | 6 15 | 1701 | -0.012007 |
| 6 5 3 1 | 2 3 1 3 | 7 15 | 1702 | -0.007495 |
| 6 5 3 1 | 1 4 1 3 | 6 16 | 1714 | -0.014193 |
| 6 5 3 1 | 1 5 1 3 | 6 17 | 1727 | -0.011305 |
| 6 5 3 1 | 2 5 1 3 | 7 17 | 1728 | 0.019638 |
| 4 5 5 1 | 1 5 1 3 | 8 17 | 1729 | -0.013589 |
| 3 5 6 1 | 2 3 1 2 | 11 9 | 1628 | -0.010538 |
| 3 5 6 1 | 1 4 1 2 | 10 10 | 1640 | 0.014193 |
| 3 5 6 1 | 2 5 1 2 | 11 11 | 1654 | -0.019638 |
| 2 5 7 1 | 1 3 1 2 | 12 9 | 1629 | 0.012007 |
| 2 5 7 1 | 2 3 1 2 | 13 9 | 1630 | 0.007495 |
| 2 5 7 1 | 1 4 1 2 | 12 10 | 1642 | 0.014193 |
| 2 5 7 1 | 1 5 1 2 | 12 11 | 1655 | 0.013589 |
| 2 5 7 1 | 2 5 1 2 | 13 11 | 1656 | -0.016478 |
| 2 5 7 1 | 1 3 1 3 | 12 15 | 1707 | 0.020116 |
| 8 1 1 5 | 1 1 2 2 | 2 28 | 1866 | -0.006197 |
| 8 1 1 5 | 1 5 1 2 | 1 32 | 1917 | -0.009039 |
| 7 1 2 5 | 2 5 1 1 | 5 27 | 1856 | 0.007764 |
| 6 1 3 5 | 1 4 1 1 | 6 26 | 1844 | -0.007191 |
| 6 1 3 5 | 2 4 1 1 | 7 26 | 1845 | 0.009039 |
| 6 1 3 5 | 1 1 1 2 | 6 28 | 1870 | -0.009130 |
| 6 1 3 5 | 2 1 1 2 | 7 28 | 1871 | 0.008609 |
| 6 1 3 5 | 1 5 1 2 | 6 32 | 1922 | -0.010560 |
| 6 1 3 5 | 2 5 1 2 | 7 32 | 1923 | 0.016336 |
| 4 1 5 5 | 1 1 1 2 | 8 28 | 1872 | -0.009130 |
| 4 1 5 5 | 1 1 2 2 | 9 28 | 1873 | 0.010644 |
| 2 1 7 5 | 1 4 1 1 | 12 26 | 1850 | 0.010560 |
| 2 1 7 5 | 2 4 1 1 | 13 26 | 1851 | -0.016336 |
| 2 1 7 5 | 2 4 1 2 | 13 31 | 1916 | 0.007191 |
| 8 2 1 6 | 1 1 1 1 | 1 33 | 1930 | -0.007764 |
| 8 2 1 6 | 1 2 1 1 | 1 34 | 1943 | -0.010644 |
| 8 2 1 6 | 1 2 2 1 | 2 34 | 1944 | 0.009130 |
| 8 2 1 6 | 1 2 3 1 | 3 34 | 1945 | -0.008609 |
| 4 2 5 6 | 1 1 2 1 | 9 33 | 1938 | 0.006197 |
| 2 2 7 6 | 2 1 1 1 | 13 33 | 1942 | 0.009130 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9873
Printed all single excitations greater than 0.198270
Printed all double excitations greater than 0.005250
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 37.9366 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8392 %
Double Excitation Contribution : 2.1608 %
||T1||/||T2|| : 6.7291
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 | | 0.693759 |
| 7 6 | 1 1 | 10 | | 0.693759 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 17 18 | 408 | -0.036887 |
| 8 5 5 5 | 1 2 2 2 | 9 27 | 876 | 0.031314 |
| 4 6 1 6 | 1 2 3 1 | 3 33 | 948 | 0.031314 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9828
Printed all single excitations greater than 0.197827
Printed all double excitations greater than 0.029399
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.383223
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.383219 37.639310
Converged root to diff. 0.000004 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -196.873437901890924
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 37.6393 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2772 %
Double Excitation Contribution : 1.7228 %
||T1||/||T2|| : 7.5529
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 | | -0.692791 |
| 7 6 | 1 1 | 10 | | 0.692791 |
+-----------------------------------------------------------------------------+
| 7 2 5 1 | 1 2 2 3 | 15 6 | 130 | -0.011177 |
| 8 2 6 1 | 1 1 1 3 | 17 5 | 109 | 0.005592 |
| 8 2 6 1 | 1 2 1 3 | 17 6 | 132 | 0.005744 |
| 5 2 7 1 | 2 2 1 3 | 19 6 | 134 | -0.005694 |
| 7 1 5 2 | 1 1 2 1 | 15 7 | 153 | -0.009968 |
| 7 1 5 2 | 1 2 2 1 | 15 8 | 176 | 0.005377 |
| 7 1 5 2 | 1 4 2 1 | 15 10 | 222 | -0.009968 |
| 8 1 6 2 | 1 1 1 1 | 17 7 | 155 | 0.005566 |
| 8 1 6 2 | 1 4 1 1 | 17 10 | 224 | 0.005566 |
| 5 1 7 2 | 2 1 1 1 | 19 7 | 157 | -0.006788 |
| 5 1 7 2 | 2 4 1 1 | 19 10 | 226 | -0.006788 |
| 3 6 1 5 | 2 1 3 2 | 6 15 | 328 | 0.011177 |
| 4 6 2 5 | 1 1 1 2 | 7 15 | 329 | -0.005377 |
| 1 6 3 5 | 2 1 1 2 | 9 15 | 331 | -0.009968 |
| 1 6 3 5 | 5 1 1 2 | 12 15 | 334 | 0.009968 |
| 8 6 6 5 | 1 1 1 2 | 17 15 | 339 | -0.012915 |
| 5 6 7 5 | 3 1 1 2 | 20 15 | 342 | -0.011757 |
| 5 6 7 5 | 6 1 1 2 | 23 15 | 345 | 0.011757 |
| 3 5 1 6 | 1 2 3 1 | 5 18 | 396 | -0.005592 |
| 3 5 1 6 | 2 2 3 1 | 6 18 | 397 | -0.005744 |
| 3 5 1 6 | 2 4 3 1 | 6 20 | 443 | 0.005694 |
| 1 5 3 6 | 2 2 1 1 | 9 18 | 400 | 0.005566 |
| 1 5 3 6 | 5 2 1 1 | 12 18 | 403 | -0.005566 |
| 1 5 3 6 | 2 4 1 1 | 9 20 | 446 | -0.006788 |
| 1 5 3 6 | 5 4 1 1 | 12 20 | 449 | 0.006788 |
| 7 5 5 6 | 1 1 2 1 | 15 17 | 383 | -0.011757 |
| 7 5 5 6 | 1 2 2 1 | 15 18 | 406 | 0.012915 |
| 7 5 5 6 | 1 5 2 1 | 15 21 | 475 | -0.011757 |
| 8 5 6 6 | 1 1 1 1 | 17 17 | 385 | 0.007499 |
| 8 5 6 6 | 1 5 1 1 | 17 21 | 477 | 0.007499 |
| 5 5 7 6 | 2 1 1 1 | 19 17 | 387 | -0.007952 |
| 5 5 7 6 | 3 2 1 1 | 20 18 | 411 | 0.007499 |
| 5 5 7 6 | 6 2 1 1 | 23 18 | 414 | -0.007499 |
| 5 5 7 6 | 3 4 1 1 | 20 20 | 457 | -0.007952 |
| 5 5 7 6 | 6 4 1 1 | 23 20 | 460 | 0.007952 |
| 5 5 7 6 | 2 5 1 1 | 19 21 | 479 | -0.007952 |
| 4 1 1 1 | 1 1 2 2 | 2 6 | 596 | -0.006281 |
| 3 1 2 1 | 1 1 1 2 | 4 6 | 598 | 0.006281 |
| 8 1 5 1 | 1 1 2 3 | 9 11 | 668 | -0.006397 |
| 7 1 6 1 | 2 3 1 2 | 11 8 | 631 | -0.005272 |
| 6 1 7 1 | 2 3 1 2 | 13 8 | 633 | 0.005272 |
| 6 2 7 2 | 1 1 1 1 | 12 16 | 736 | 0.006397 |
| 4 5 1 5 | 1 6 2 1 | 2 25 | 843 | 0.007771 |
| 4 5 1 5 | 1 1 1 2 | 1 26 | 855 | -0.008926 |
| 4 5 1 5 | 1 1 2 2 | 2 26 | 856 | -0.012685 |
| 4 5 1 5 | 1 1 3 2 | 3 26 | 857 | -0.005272 |
| 4 5 1 5 | 1 2 3 2 | 3 27 | 870 | -0.014462 |
| 4 5 1 5 | 1 6 3 2 | 3 31 | 922 | -0.006281 |
| 3 5 2 5 | 2 2 1 2 | 5 27 | 872 | 0.006178 |
| 2 5 3 5 | 1 1 1 2 | 6 26 | 860 | -0.017194 |
| 2 5 3 5 | 1 2 1 2 | 6 27 | 873 | -0.007771 |
| 2 5 3 5 | 1 6 1 2 | 6 31 | 925 | 0.008926 |
| 2 5 3 5 | 2 6 1 2 | 7 31 | 926 | 0.012685 |
| 8 5 5 5 | 1 1 1 2 | 8 26 | 862 | -0.012859 |
| 8 5 5 5 | 1 2 2 2 | 9 27 | 876 | 0.024396 |
| 8 5 5 5 | 1 6 1 2 | 8 31 | 927 | -0.005272 |
| 7 5 6 5 | 2 6 1 1 | 11 25 | 852 | -0.006281 |
| 7 5 6 5 | 2 2 1 2 | 11 27 | 878 | 0.024396 |
| 7 5 6 5 | 2 6 1 2 | 11 31 | 930 | 0.012859 |
| 6 5 7 5 | 2 5 1 1 | 13 24 | 841 | -0.007771 |
| 6 5 7 5 | 2 6 1 2 | 13 31 | 932 | 0.017194 |
| 4 6 1 6 | 1 2 1 1 | 1 33 | 946 | -0.024396 |
| 4 6 1 6 | 1 2 3 1 | 3 33 | 948 | -0.024396 |
| 8 6 5 6 | 1 1 1 1 | 8 32 | 940 | 0.014462 |
| 7 6 6 6 | 1 1 1 1 | 10 32 | 942 | -0.006178 |
| 7 6 6 6 | 2 1 1 1 | 11 32 | 943 | -0.007771 |
| 3 6 5 1 | 2 1 2 3 | 17 5 | 1093 | 0.007734 |
| 1 6 7 1 | 2 1 1 2 | 20 3 | 1050 | -0.006833 |
| 1 6 7 1 | 5 1 1 2 | 23 3 | 1053 | 0.006833 |
| 1 6 7 1 | 1 1 1 3 | 19 5 | 1095 | -0.006941 |
| 1 6 7 1 | 2 1 1 3 | 20 5 | 1096 | -0.007248 |
| 1 6 7 1 | 5 1 1 3 | 23 5 | 1099 | 0.007248 |
| 7 2 1 5 | 1 2 3 2 | 5 17 | 1357 | -0.007734 |
| 1 2 7 5 | 1 2 1 2 | 19 17 | 1371 | 0.005298 |
| 7 1 1 6 | 1 1 2 1 | 3 18 | 1378 | -0.006833 |
| 7 1 1 6 | 1 1 3 1 | 5 18 | 1380 | -0.007248 |
| 7 1 1 6 | 1 3 3 1 | 5 20 | 1426 | 0.006941 |
| 7 1 1 6 | 1 4 2 1 | 3 21 | 1447 | -0.006833 |
| 7 1 1 6 | 1 4 3 1 | 5 21 | 1449 | -0.007248 |
| 3 1 5 6 | 2 3 2 1 | 17 20 | 1438 | -0.005298 |
| 1 1 7 6 | 1 1 1 1 | 19 18 | 1394 | 0.008080 |
| 1 1 7 6 | 2 3 1 1 | 20 20 | 1441 | 0.008080 |
| 1 1 7 6 | 5 3 1 1 | 23 20 | 1444 | -0.008080 |
| 1 1 7 6 | 1 4 1 1 | 19 21 | 1463 | 0.008080 |
| 8 5 1 1 | 1 6 1 2 | 1 12 | 1657 | 0.011305 |
| 8 5 1 1 | 1 5 1 3 | 1 17 | 1722 | 0.013249 |
| 7 5 2 1 | 2 4 1 2 | 5 10 | 1635 | -0.020116 |
| 7 5 2 1 | 2 3 1 3 | 5 15 | 1700 | 0.010538 |
| 7 5 2 1 | 1 4 1 3 | 4 16 | 1712 | -0.014193 |
| 7 5 2 1 | 2 5 1 3 | 5 17 | 1726 | 0.016478 |
| 6 5 3 1 | 2 5 1 2 | 7 11 | 1650 | -0.013249 |
| 6 5 3 1 | 1 3 1 3 | 6 15 | 1701 | -0.012007 |
| 6 5 3 1 | 2 3 1 3 | 7 15 | 1702 | -0.007495 |
| 6 5 3 1 | 1 4 1 3 | 6 16 | 1714 | -0.014193 |
| 6 5 3 1 | 1 5 1 3 | 6 17 | 1727 | -0.011305 |
| 6 5 3 1 | 2 5 1 3 | 7 17 | 1728 | 0.019638 |
| 4 5 5 1 | 1 5 1 3 | 8 17 | 1729 | -0.013589 |
| 3 5 6 1 | 2 3 1 2 | 11 9 | 1628 | -0.010538 |
| 3 5 6 1 | 1 4 1 2 | 10 10 | 1640 | 0.014193 |
| 3 5 6 1 | 2 5 1 2 | 11 11 | 1654 | -0.019638 |
| 2 5 7 1 | 1 3 1 2 | 12 9 | 1629 | 0.012007 |
| 2 5 7 1 | 2 3 1 2 | 13 9 | 1630 | 0.007495 |
| 2 5 7 1 | 1 4 1 2 | 12 10 | 1642 | 0.014193 |
| 2 5 7 1 | 1 5 1 2 | 12 11 | 1655 | 0.013589 |
| 2 5 7 1 | 2 5 1 2 | 13 11 | 1656 | -0.016478 |
| 2 5 7 1 | 1 3 1 3 | 12 15 | 1707 | 0.020116 |
| 8 1 1 5 | 1 1 2 2 | 2 28 | 1866 | -0.006197 |
| 8 1 1 5 | 1 5 1 2 | 1 32 | 1917 | -0.009039 |
| 7 1 2 5 | 2 5 1 1 | 5 27 | 1856 | 0.007764 |
| 6 1 3 5 | 1 4 1 1 | 6 26 | 1844 | -0.007191 |
| 6 1 3 5 | 2 4 1 1 | 7 26 | 1845 | 0.009039 |
| 6 1 3 5 | 1 1 1 2 | 6 28 | 1870 | -0.009130 |
| 6 1 3 5 | 2 1 1 2 | 7 28 | 1871 | 0.008609 |
| 6 1 3 5 | 1 5 1 2 | 6 32 | 1922 | -0.010560 |
| 6 1 3 5 | 2 5 1 2 | 7 32 | 1923 | 0.016336 |
| 4 1 5 5 | 1 1 1 2 | 8 28 | 1872 | -0.009130 |
| 4 1 5 5 | 1 1 2 2 | 9 28 | 1873 | 0.010644 |
| 2 1 7 5 | 1 4 1 1 | 12 26 | 1850 | 0.010560 |
| 2 1 7 5 | 2 4 1 1 | 13 26 | 1851 | -0.016336 |
| 2 1 7 5 | 2 4 1 2 | 13 31 | 1916 | 0.007191 |
| 8 2 1 6 | 1 1 1 1 | 1 33 | 1930 | -0.007764 |
| 8 2 1 6 | 1 2 1 1 | 1 34 | 1943 | -0.010644 |
| 8 2 1 6 | 1 2 2 1 | 2 34 | 1944 | 0.009130 |
| 8 2 1 6 | 1 2 3 1 | 3 34 | 1945 | -0.008609 |
| 4 2 5 6 | 1 1 2 1 | 9 33 | 1938 | 0.006197 |
| 2 2 7 6 | 2 1 1 1 | 13 33 | 1942 | 0.009130 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9873
Printed all single excitations greater than 0.198270
Printed all double excitations greater than 0.005250
*******************************************************************************
--------------------------
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= 1.788464
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.3418698929 36.5141372143
2 1.3823513938 37.6156948904
3 1.6052292975 43.6805111582
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -196.914787255125304
@@ 4 2 -196.874305754160787
@@ 4 3 -196.651427850521458
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 36.5141 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5102 %
Double Excitation Contribution (+/-): 0.1183 % / 0.3715 %
||T1||/||T2|| : 14.2532
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 | | 0.690268 |
| 7 6 | 1 1 | 10 | | 0.690268 |
+-----------------------------------------------------------------------------+
| 7 2 5 1 | 1 2 2 3 | 15 6 | (-) 130 | 0.005423 |
| 8 2 6 1 | 1 1 1 2 | 17 3 | (+) 63 | 0.002934 |
| 8 2 6 1 | 1 2 1 3 | 17 6 | (-) 132 | 0.002923 |
| 5 2 7 1 | 1 1 1 2 | 18 3 | (+) 64 | -0.003112 |
| 5 2 7 1 | 1 1 1 2 | 18 3 | (-) 64 | 0.003317 |
| 5 2 7 1 | 1 1 1 3 | 18 5 | (+) 110 | 0.006769 |
| 5 2 7 1 | 2 2 1 3 | 19 6 | (-) 134 | -0.002836 |
| 7 1 5 2 | 1 1 2 1 | 15 7 | (+) 153 | 0.002804 |
| 7 1 5 2 | 1 1 2 1 | 15 7 | (-) 153 | 0.004989 |
| 7 1 5 2 | 1 3 2 1 | 15 9 | (+) 199 | 0.005147 |
| 7 1 5 2 | 1 4 2 1 | 15 10 | (-) 222 | 0.004567 |
| 8 1 6 2 | 1 4 1 1 | 17 10 | (-) 224 | 0.002806 |
| 5 1 7 2 | 2 1 1 1 | 19 7 | (-) 157 | -0.002952 |
| 5 1 7 2 | 2 4 1 1 | 19 10 | (-) 226 | -0.003447 |
| 3 6 1 5 | 2 1 3 2 | 6 15 | (-) 328 | -0.005423 |
| 1 6 3 5 | 1 1 1 2 | 8 15 | (+) 330 | 0.005147 |
| 1 6 3 5 | 2 1 1 2 | 9 15 | (-) 331 | 0.004567 |
| 1 6 3 5 | 5 1 1 2 | 12 15 | (+) 334 | 0.002804 |
| 1 6 3 5 | 5 1 1 2 | 12 15 | (-) 334 | -0.004989 |
| 8 6 6 5 | 1 1 1 2 | 17 15 | (-) 339 | 0.006145 |
| 5 6 7 5 | 1 1 1 2 | 18 15 | (-) 340 | -0.004710 |
| 5 6 7 5 | 3 1 1 2 | 20 15 | (-) 342 | 0.003953 |
| 5 6 7 5 | 6 1 1 2 | 23 15 | (-) 345 | -0.005815 |
| 3 5 1 6 | 1 2 2 1 | 3 18 | (+) 394 | 0.002934 |
| 3 5 1 6 | 2 2 3 1 | 6 18 | (-) 397 | -0.002923 |
| 3 5 1 6 | 1 3 2 1 | 3 19 | (+) 417 | -0.003112 |
| 3 5 1 6 | 1 3 2 1 | 3 19 | (-) 417 | -0.003317 |
| 3 5 1 6 | 1 3 3 1 | 5 19 | (+) 419 | 0.006769 |
| 3 5 1 6 | 2 4 3 1 | 6 20 | (-) 443 | 0.002836 |
| 1 5 3 6 | 2 2 1 1 | 9 18 | (-) 400 | 0.002806 |
| 1 5 3 6 | 2 4 1 1 | 9 20 | (-) 446 | -0.003447 |
| 1 5 3 6 | 5 4 1 1 | 12 20 | (-) 449 | 0.002952 |
| 7 5 5 6 | 1 1 2 1 | 15 17 | (-) 383 | 0.005815 |
| 7 5 5 6 | 1 2 2 1 | 15 18 | (-) 406 | -0.006145 |
| 7 5 5 6 | 1 3 2 1 | 15 19 | (-) 429 | 0.004710 |
| 7 5 5 6 | 1 5 2 1 | 15 21 | (-) 475 | 0.003953 |
| 8 5 6 6 | 1 5 1 1 | 17 21 | (-) 477 | 0.003706 |
| 5 5 7 6 | 3 2 1 1 | 20 18 | (-) 411 | 0.003706 |
| 5 5 7 6 | 3 4 1 1 | 20 20 | (-) 457 | -0.003953 |
| 5 5 7 6 | 2 5 1 1 | 19 21 | (+) 479 | -0.003983 |
| 5 5 7 6 | 2 5 1 1 | 19 21 | (-) 479 | -0.003953 |
| 3 1 2 1 | 2 4 1 3 | 5 14 | (+) 703 | -0.004846 |
| 2 1 3 1 | 2 1 1 3 | 7 11 | (+) 666 | -0.004717 |
| 8 1 5 1 | 1 1 2 3 | 9 11 | (+) 668 | 0.003521 |
| 4 2 1 2 | 1 2 1 1 | 1 17 | (+) 738 | -0.004717 |
| 6 2 7 2 | 1 1 1 1 | 12 16 | (+) 736 | 0.003521 |
| 8 3 5 3 | 1 2 1 1 | 8 19 | (+) 771 | -0.004846 |
| 4 5 1 5 | 1 1 1 2 | 1 26 | (+) 855 | -0.002941 |
| 4 5 1 5 | 1 1 1 2 | 1 26 | (-) 855 | 0.004604 |
| 4 5 1 5 | 1 1 2 2 | 2 26 | (+) 856 | -0.003012 |
| 4 5 1 5 | 1 1 2 2 | 2 26 | (-) 856 | 0.006555 |
| 4 5 1 5 | 1 2 3 2 | 3 27 | (-) 870 | 0.007420 |
| 4 5 1 5 | 1 6 3 2 | 3 31 | (-) 922 | -0.003120 |
| 3 5 2 5 | 1 2 1 2 | 4 27 | (+) 871 | -0.003474 |
| 3 5 2 5 | 2 2 1 2 | 5 27 | (-) 872 | -0.003208 |
| 2 5 3 5 | 1 1 1 2 | 6 26 | (-) 860 | 0.008597 |
| 2 5 3 5 | 2 1 1 2 | 7 26 | (+) 861 | -0.005998 |
| 2 5 3 5 | 1 2 1 2 | 6 27 | (-) 873 | 0.003859 |
| 2 5 3 5 | 1 6 1 2 | 6 31 | (+) 925 | -0.002941 |
| 2 5 3 5 | 1 6 1 2 | 6 31 | (-) 925 | 0.004604 |
| 2 5 3 5 | 2 6 1 2 | 7 31 | (+) 926 | -0.003012 |
| 2 5 3 5 | 2 6 1 2 | 7 31 | (-) 926 | 0.006555 |
| 8 5 5 5 | 1 1 1 2 | 8 26 | (+) 862 | -0.008606 |
| 8 5 5 5 | 1 1 1 2 | 8 26 | (-) 862 | 0.005801 |
| 8 5 5 5 | 1 2 2 2 | 9 27 | (-) 876 | -0.012287 |
| 7 5 6 5 | 2 6 1 1 | 11 25 | (-) 852 | 0.003120 |
| 7 5 6 5 | 2 2 1 2 | 11 27 | (-) 878 | -0.007515 |
| 7 5 6 5 | 2 6 1 2 | 11 31 | (+) 930 | -0.008606 |
| 7 5 6 5 | 2 6 1 2 | 11 31 | (-) 930 | 0.005801 |
| 6 5 7 5 | 2 6 1 2 | 13 31 | (-) 932 | 0.008597 |
| 4 6 1 6 | 1 1 1 1 | 1 32 | (+) 933 | -0.005998 |
| 4 6 1 6 | 1 2 1 1 | 1 33 | (-) 946 | -0.007515 |
| 4 6 1 6 | 1 2 3 1 | 3 33 | (-) 948 | -0.012287 |
| 8 6 5 6 | 1 1 1 1 | 8 32 | (-) 940 | 0.007420 |
| 8 6 5 6 | 1 1 2 1 | 9 32 | (+) 941 | -0.003474 |
| 7 6 6 6 | 1 1 1 1 | 10 32 | (-) 942 | -0.003208 |
| 7 6 6 6 | 2 1 1 1 | 11 32 | (-) 943 | -0.003859 |
| 8 6 2 1 | 1 1 1 2 | 7 3 | (-) 1037 | 0.002853 |
| 3 6 5 1 | 2 1 2 3 | 17 5 | (-) 1093 | -0.003773 |
| 1 6 7 1 | 5 1 1 2 | 23 3 | (-) 1053 | -0.003374 |
| 1 6 7 1 | 5 1 1 3 | 23 5 | (-) 1099 | -0.003626 |
| 7 5 1 2 | 1 2 2 1 | 3 8 | (-) 1148 | -0.002853 |
| 7 2 1 5 | 1 2 3 2 | 5 17 | (-) 1357 | 0.003773 |
| 7 1 1 6 | 1 1 2 1 | 3 18 | (-) 1378 | 0.003374 |
| 7 1 1 6 | 1 1 3 1 | 5 18 | (-) 1380 | 0.003626 |
| 1 1 7 6 | 2 3 1 1 | 20 20 | (-) 1441 | 0.003981 |
| 1 1 7 6 | 1 4 1 1 | 19 21 | (+) 1463 | 0.003360 |
| 1 1 7 6 | 1 4 1 1 | 19 21 | (-) 1463 | 0.003981 |
| 8 5 1 1 | 1 6 1 2 | 1 12 | (-) 1657 | -0.005303 |
| 8 5 1 1 | 1 5 1 3 | 1 17 | (-) 1722 | 0.006543 |
| 7 5 2 1 | 1 4 1 2 | 4 10 | (+) 1634 | 0.003264 |
| 7 5 2 1 | 2 4 1 2 | 5 10 | (+) 1635 | -0.009367 |
| 7 5 2 1 | 2 4 1 2 | 5 10 | (-) 1635 | 0.009732 |
| 7 5 2 1 | 2 3 1 3 | 5 15 | (-) 1700 | 0.005103 |
| 7 5 2 1 | 1 4 1 3 | 4 16 | (-) 1712 | -0.004490 |
| 7 5 2 1 | 2 5 1 3 | 5 17 | (-) 1726 | 0.007203 |
| 6 5 3 1 | 2 5 1 2 | 7 11 | (-) 1650 | 0.006543 |
| 6 5 3 1 | 1 3 1 3 | 6 15 | (+) 1701 | 0.003451 |
| 6 5 3 1 | 1 3 1 3 | 6 15 | (-) 1701 | -0.005690 |
| 6 5 3 1 | 2 3 1 3 | 7 15 | (-) 1702 | -0.003654 |
| 6 5 3 1 | 1 4 1 3 | 6 16 | (-) 1714 | -0.007019 |
| 6 5 3 1 | 1 5 1 3 | 6 17 | (-) 1727 | -0.005303 |
| 6 5 3 1 | 2 5 1 3 | 7 17 | (-) 1728 | 0.010324 |
| 4 5 5 1 | 1 5 1 3 | 8 17 | (-) 1729 | -0.006828 |
| 3 5 6 1 | 2 3 1 2 | 11 9 | (-) 1628 | 0.005103 |
| 3 5 6 1 | 1 4 1 2 | 10 10 | (-) 1640 | -0.007019 |
| 3 5 6 1 | 2 5 1 2 | 11 11 | (-) 1654 | 0.010324 |
| 3 5 6 1 | 2 3 1 3 | 11 15 | (+) 1706 | 0.003264 |
| 2 5 7 1 | 1 3 1 2 | 12 9 | (+) 1629 | 0.003451 |
| 2 5 7 1 | 1 3 1 2 | 12 9 | (-) 1629 | -0.005690 |
| 2 5 7 1 | 2 3 1 2 | 13 9 | (-) 1630 | -0.003654 |
| 2 5 7 1 | 1 4 1 2 | 12 10 | (-) 1642 | -0.004490 |
| 2 5 7 1 | 1 5 1 2 | 12 11 | (-) 1655 | -0.006828 |
| 2 5 7 1 | 2 5 1 2 | 13 11 | (-) 1656 | 0.007203 |
| 2 5 7 1 | 1 3 1 3 | 12 15 | (+) 1707 | -0.009367 |
| 2 5 7 1 | 1 3 1 3 | 12 15 | (-) 1707 | 0.009732 |
| 8 1 1 5 | 1 1 2 2 | 2 28 | (+) 1866 | -0.003238 |
| 8 1 1 5 | 1 5 1 2 | 1 32 | (-) 1917 | -0.004056 |
| 7 1 2 5 | 2 5 1 1 | 5 27 | (-) 1856 | -0.003014 |
| 6 1 3 5 | 1 4 1 1 | 6 26 | (-) 1844 | 0.003048 |
| 6 1 3 5 | 2 4 1 1 | 7 26 | (-) 1845 | -0.004056 |
| 6 1 3 5 | 2 5 1 1 | 7 27 | (-) 1858 | -0.005024 |
| 6 1 3 5 | 2 1 1 2 | 7 28 | (-) 1871 | -0.003314 |
| 6 1 3 5 | 1 5 1 2 | 6 32 | (-) 1922 | -0.005214 |
| 6 1 3 5 | 2 5 1 2 | 7 32 | (-) 1923 | 0.006925 |
| 4 1 5 5 | 1 1 1 2 | 8 28 | (-) 1872 | 0.004769 |
| 4 1 5 5 | 1 1 2 2 | 9 28 | (+) 1873 | 0.003239 |
| 4 1 5 5 | 1 1 2 2 | 9 28 | (-) 1873 | -0.004839 |
| 2 1 7 5 | 1 4 1 1 | 12 26 | (-) 1850 | -0.005214 |
| 2 1 7 5 | 2 4 1 1 | 13 26 | (-) 1851 | 0.006925 |
| 2 1 7 5 | 2 4 1 2 | 13 31 | (-) 1916 | 0.003048 |
| 2 1 7 5 | 1 5 1 2 | 12 32 | (-) 1928 | -0.005024 |
| 8 2 1 6 | 1 1 1 1 | 1 33 | (-) 1930 | -0.003014 |
| 8 2 1 6 | 1 2 1 1 | 1 34 | (-) 1943 | -0.004839 |
| 8 2 1 6 | 1 2 3 1 | 3 34 | (-) 1945 | -0.003314 |
| 4 2 5 6 | 1 1 2 1 | 9 33 | (+) 1938 | -0.003238 |
| 2 2 7 6 | 2 1 1 1 | 13 33 | (-) 1942 | 0.004769 |
| 3 3 6 7 | 1 2 1 1 | 10 36 | (+) 1978 | -0.003239 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9782
Printed all single excitations greater than 0.199510
Printed all double excitations greater than 0.002800
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 37.6157 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3083 %
Double Excitation Contribution (+/-): 0.1382 % / 0.5535 %
||T1||/||T2|| : 11.9820
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 | | 0.696355 |
| 7 6 | 1 1 | 10 | | -0.696355 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 17 18 | (-) 408 | 0.023582 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9851
Printed all single excitations greater than 0.199307
Printed all double excitations greater than 0.016634
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 43.6805 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.4439 %
Double Excitation Contribution (+/-): 0.4774 % / 98.0787 %
||T1||/||T2|| : 0.1210
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 | | -0.031028 |
| 3 2 | 1 1 | 4 | | 0.031028 |
| 6 7 | 1 1 | 12 | | 0.078577 |
| 7 6 | 1 1 | 10 | | -0.078577 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 17 18 | (-) 408 | -0.930984 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9386
Printed all single excitations greater than 0.024033
Printed all double excitations greater than 0.198551
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= 1.605229
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.341821 36.512807
2 1.382308 37.614525
3 1.612770 43.885695
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= 1.612770
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.341825 36.512915
2 1.382303 37.614387
3 1.612474 43.877657
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= 1.612474
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.341825 36.512911
2 1.382303 37.614382
3 1.612486 43.877972
Converged root to diff. -0.000012 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -196.644171301852339
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 36.5129 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5113 %
Double Excitation Contribution (+/-): 0.1180 % / 0.3707 %
||T1||/||T2|| : 14.2702
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 | | 0.690284 |
| 7 6 | 1 1 | 10 | | 0.690284 |
+-----------------------------------------------------------------------------+
| 7 2 5 1 | 1 2 2 3 | 15 6 | (-) 130 | 0.005420 |
| 8 2 6 1 | 1 1 1 2 | 17 3 | (+) 63 | 0.002927 |
| 8 2 6 1 | 1 2 1 3 | 17 6 | (-) 132 | 0.002921 |
| 5 2 7 1 | 1 1 1 2 | 18 3 | (+) 64 | -0.003109 |
| 5 2 7 1 | 1 1 1 2 | 18 3 | (-) 64 | 0.003316 |
| 5 2 7 1 | 1 1 1 3 | 18 5 | (+) 110 | 0.006755 |
| 5 2 7 1 | 2 2 1 3 | 19 6 | (-) 134 | -0.002835 |
| 7 1 5 2 | 1 1 2 1 | 15 7 | (+) 153 | 0.002803 |
| 7 1 5 2 | 1 1 2 1 | 15 7 | (-) 153 | 0.004987 |
| 7 1 5 2 | 1 3 2 1 | 15 9 | (+) 199 | 0.005139 |
| 7 1 5 2 | 1 4 2 1 | 15 10 | (-) 222 | 0.004565 |
| 8 1 6 2 | 1 4 1 1 | 17 10 | (-) 224 | 0.002804 |
| 5 1 7 2 | 2 1 1 1 | 19 7 | (-) 157 | -0.002951 |
| 5 1 7 2 | 2 4 1 1 | 19 10 | (-) 226 | -0.003446 |
| 3 6 1 5 | 2 1 3 2 | 6 15 | (-) 328 | -0.005420 |
| 1 6 3 5 | 1 1 1 2 | 8 15 | (+) 330 | 0.005139 |
| 1 6 3 5 | 2 1 1 2 | 9 15 | (-) 331 | 0.004565 |
| 1 6 3 5 | 5 1 1 2 | 12 15 | (+) 334 | 0.002803 |
| 1 6 3 5 | 5 1 1 2 | 12 15 | (-) 334 | -0.004987 |
| 8 6 6 5 | 1 1 1 2 | 17 15 | (-) 339 | 0.006132 |
| 5 6 7 5 | 1 1 1 2 | 18 15 | (-) 340 | -0.004705 |
| 5 6 7 5 | 3 1 1 2 | 20 15 | (-) 342 | 0.003951 |
| 5 6 7 5 | 6 1 1 2 | 23 15 | (-) 345 | -0.005813 |
| 3 5 1 6 | 1 2 2 1 | 3 18 | (+) 394 | 0.002927 |
| 3 5 1 6 | 2 2 3 1 | 6 18 | (-) 397 | -0.002921 |
| 3 5 1 6 | 1 3 2 1 | 3 19 | (+) 417 | -0.003109 |
| 3 5 1 6 | 1 3 2 1 | 3 19 | (-) 417 | -0.003316 |
| 3 5 1 6 | 1 3 3 1 | 5 19 | (+) 419 | 0.006755 |
| 3 5 1 6 | 2 4 3 1 | 6 20 | (-) 443 | 0.002835 |
| 1 5 3 6 | 2 2 1 1 | 9 18 | (-) 400 | 0.002804 |
| 1 5 3 6 | 2 4 1 1 | 9 20 | (-) 446 | -0.003446 |
| 1 5 3 6 | 5 4 1 1 | 12 20 | (-) 449 | 0.002951 |
| 7 5 5 6 | 1 1 2 1 | 15 17 | (-) 383 | 0.005813 |
| 7 5 5 6 | 1 2 2 1 | 15 18 | (-) 406 | -0.006132 |
| 7 5 5 6 | 1 3 2 1 | 15 19 | (-) 429 | 0.004705 |
| 7 5 5 6 | 1 5 2 1 | 15 21 | (-) 475 | 0.003951 |
| 8 5 6 6 | 1 5 1 1 | 17 21 | (-) 477 | 0.003703 |
| 5 5 7 6 | 3 2 1 1 | 20 18 | (-) 411 | 0.003703 |
| 5 5 7 6 | 3 4 1 1 | 20 20 | (-) 457 | -0.003952 |
| 5 5 7 6 | 2 5 1 1 | 19 21 | (+) 479 | -0.003981 |
| 5 5 7 6 | 2 5 1 1 | 19 21 | (-) 479 | -0.003952 |
| 3 1 2 1 | 2 4 1 3 | 5 14 | (+) 703 | -0.004840 |
| 2 1 3 1 | 2 1 1 3 | 7 11 | (+) 666 | -0.004708 |
| 8 1 5 1 | 1 1 2 3 | 9 11 | (+) 668 | 0.003506 |
| 4 2 1 2 | 1 2 1 1 | 1 17 | (+) 738 | -0.004708 |
| 6 2 7 2 | 1 1 1 1 | 12 16 | (+) 736 | 0.003506 |
| 8 3 5 3 | 1 2 1 1 | 8 19 | (+) 771 | -0.004840 |
| 4 5 1 5 | 1 1 1 2 | 1 26 | (+) 855 | -0.002940 |
| 4 5 1 5 | 1 1 1 2 | 1 26 | (-) 855 | 0.004601 |
| 4 5 1 5 | 1 1 2 2 | 2 26 | (+) 856 | -0.003007 |
| 4 5 1 5 | 1 1 2 2 | 2 26 | (-) 856 | 0.006547 |
| 4 5 1 5 | 1 2 3 2 | 3 27 | (-) 870 | 0.007411 |
| 4 5 1 5 | 1 6 3 2 | 3 31 | (-) 922 | -0.003119 |
| 3 5 2 5 | 1 2 1 2 | 4 27 | (+) 871 | -0.003467 |
| 3 5 2 5 | 2 2 1 2 | 5 27 | (-) 872 | -0.003209 |
| 2 5 3 5 | 1 1 1 2 | 6 26 | (-) 860 | 0.008587 |
| 2 5 3 5 | 2 1 1 2 | 7 26 | (+) 861 | -0.005994 |
| 2 5 3 5 | 1 2 1 2 | 6 27 | (-) 873 | 0.003858 |
| 2 5 3 5 | 1 6 1 2 | 6 31 | (+) 925 | -0.002940 |
| 2 5 3 5 | 1 6 1 2 | 6 31 | (-) 925 | 0.004601 |
| 2 5 3 5 | 2 6 1 2 | 7 31 | (+) 926 | -0.003007 |
| 2 5 3 5 | 2 6 1 2 | 7 31 | (-) 926 | 0.006547 |
| 8 5 5 5 | 1 1 1 2 | 8 26 | (+) 862 | -0.008584 |
| 8 5 5 5 | 1 1 1 2 | 8 26 | (-) 862 | 0.005793 |
| 8 5 5 5 | 1 2 2 2 | 9 27 | (-) 876 | -0.012271 |
| 7 5 6 5 | 2 6 1 1 | 11 25 | (-) 852 | 0.003119 |
| 7 5 6 5 | 2 2 1 2 | 11 27 | (-) 878 | -0.007505 |
| 7 5 6 5 | 2 6 1 2 | 11 31 | (+) 930 | -0.008584 |
| 7 5 6 5 | 2 6 1 2 | 11 31 | (-) 930 | 0.005793 |
| 6 5 7 5 | 2 6 1 2 | 13 31 | (-) 932 | 0.008587 |
| 4 6 1 6 | 1 1 1 1 | 1 32 | (+) 933 | -0.005994 |
| 4 6 1 6 | 1 2 1 1 | 1 33 | (-) 946 | -0.007505 |
| 4 6 1 6 | 1 2 3 1 | 3 33 | (-) 948 | -0.012271 |
| 8 6 5 6 | 1 1 1 1 | 8 32 | (-) 940 | 0.007411 |
| 8 6 5 6 | 1 1 2 1 | 9 32 | (+) 941 | -0.003467 |
| 7 6 6 6 | 1 1 1 1 | 10 32 | (-) 942 | -0.003209 |
| 7 6 6 6 | 2 1 1 1 | 11 32 | (-) 943 | -0.003858 |
| 8 6 2 1 | 1 1 1 2 | 7 3 | (-) 1037 | 0.002851 |
| 3 6 5 1 | 2 1 2 3 | 17 5 | (-) 1093 | -0.003771 |
| 1 6 7 1 | 5 1 1 2 | 23 3 | (-) 1053 | -0.003372 |
| 1 6 7 1 | 5 1 1 3 | 23 5 | (-) 1099 | -0.003624 |
| 7 5 1 2 | 1 2 2 1 | 3 8 | (-) 1148 | -0.002851 |
| 7 2 1 5 | 1 2 3 2 | 5 17 | (-) 1357 | 0.003771 |
| 7 1 1 6 | 1 1 2 1 | 3 18 | (-) 1378 | 0.003372 |
| 7 1 1 6 | 1 1 3 1 | 5 18 | (-) 1380 | 0.003624 |
| 1 1 7 6 | 2 3 1 1 | 20 20 | (-) 1441 | 0.003979 |
| 1 1 7 6 | 1 4 1 1 | 19 21 | (+) 1463 | 0.003357 |
| 1 1 7 6 | 1 4 1 1 | 19 21 | (-) 1463 | 0.003979 |
| 8 5 1 1 | 1 6 1 2 | 1 12 | (-) 1657 | -0.005298 |
| 8 5 1 1 | 1 5 1 3 | 1 17 | (-) 1722 | 0.006535 |
| 7 5 2 1 | 1 4 1 2 | 4 10 | (+) 1634 | 0.003258 |
| 7 5 2 1 | 2 4 1 2 | 5 10 | (+) 1635 | -0.009355 |
| 7 5 2 1 | 2 4 1 2 | 5 10 | (-) 1635 | 0.009721 |
| 7 5 2 1 | 2 3 1 3 | 5 15 | (-) 1700 | 0.005096 |
| 7 5 2 1 | 1 4 1 3 | 4 16 | (-) 1712 | -0.004482 |
| 7 5 2 1 | 2 5 1 3 | 5 17 | (-) 1726 | 0.007189 |
| 6 5 3 1 | 2 5 1 2 | 7 11 | (-) 1650 | 0.006535 |
| 6 5 3 1 | 1 3 1 3 | 6 15 | (+) 1701 | 0.003448 |
| 6 5 3 1 | 1 3 1 3 | 6 15 | (-) 1701 | -0.005685 |
| 6 5 3 1 | 2 3 1 3 | 7 15 | (-) 1702 | -0.003653 |
| 6 5 3 1 | 1 4 1 3 | 6 16 | (-) 1714 | -0.007010 |
| 6 5 3 1 | 1 5 1 3 | 6 17 | (-) 1727 | -0.005298 |
| 6 5 3 1 | 2 5 1 3 | 7 17 | (-) 1728 | 0.010309 |
| 4 5 5 1 | 1 5 1 3 | 8 17 | (-) 1729 | -0.006823 |
| 3 5 6 1 | 2 3 1 2 | 11 9 | (-) 1628 | 0.005096 |
| 3 5 6 1 | 1 4 1 2 | 10 10 | (-) 1640 | -0.007010 |
| 3 5 6 1 | 2 5 1 2 | 11 11 | (-) 1654 | 0.010309 |
| 3 5 6 1 | 2 3 1 3 | 11 15 | (+) 1706 | 0.003258 |
| 2 5 7 1 | 1 3 1 2 | 12 9 | (+) 1629 | 0.003448 |
| 2 5 7 1 | 1 3 1 2 | 12 9 | (-) 1629 | -0.005685 |
| 2 5 7 1 | 2 3 1 2 | 13 9 | (-) 1630 | -0.003653 |
| 2 5 7 1 | 1 4 1 2 | 12 10 | (-) 1642 | -0.004482 |
| 2 5 7 1 | 1 5 1 2 | 12 11 | (-) 1655 | -0.006823 |
| 2 5 7 1 | 2 5 1 2 | 13 11 | (-) 1656 | 0.007189 |
| 2 5 7 1 | 1 3 1 3 | 12 15 | (+) 1707 | -0.009355 |
| 2 5 7 1 | 1 3 1 3 | 12 15 | (-) 1707 | 0.009721 |
| 8 1 1 5 | 1 1 2 2 | 2 28 | (+) 1866 | -0.003228 |
| 8 1 1 5 | 1 5 1 2 | 1 32 | (-) 1917 | -0.004051 |
| 7 1 2 5 | 2 5 1 1 | 5 27 | (-) 1856 | -0.003000 |
| 6 1 3 5 | 1 4 1 1 | 6 26 | (-) 1844 | 0.003038 |
| 6 1 3 5 | 2 4 1 1 | 7 26 | (-) 1845 | -0.004051 |
| 6 1 3 5 | 2 5 1 1 | 7 27 | (-) 1858 | -0.005010 |
| 6 1 3 5 | 2 1 1 2 | 7 28 | (-) 1871 | -0.003310 |
| 6 1 3 5 | 1 5 1 2 | 6 32 | (-) 1922 | -0.005203 |
| 6 1 3 5 | 2 5 1 2 | 7 32 | (-) 1923 | 0.006912 |
| 4 1 5 5 | 1 1 1 2 | 8 28 | (-) 1872 | 0.004748 |
| 4 1 5 5 | 1 1 2 2 | 9 28 | (+) 1873 | 0.003235 |
| 4 1 5 5 | 1 1 2 2 | 9 28 | (-) 1873 | -0.004833 |
| 2 1 7 5 | 1 4 1 1 | 12 26 | (-) 1850 | -0.005203 |
| 2 1 7 5 | 2 4 1 1 | 13 26 | (-) 1851 | 0.006912 |
| 2 1 7 5 | 2 4 1 2 | 13 31 | (-) 1916 | 0.003038 |
| 2 1 7 5 | 1 5 1 2 | 12 32 | (-) 1928 | -0.005010 |
| 8 2 1 6 | 1 1 1 1 | 1 33 | (-) 1930 | -0.003000 |
| 8 2 1 6 | 1 2 1 1 | 1 34 | (-) 1943 | -0.004833 |
| 8 2 1 6 | 1 2 3 1 | 3 34 | (-) 1945 | -0.003310 |
| 4 2 5 6 | 1 1 2 1 | 9 33 | (+) 1938 | -0.003228 |
| 2 2 7 6 | 2 1 1 1 | 13 33 | (-) 1942 | 0.004748 |
| 3 3 6 7 | 1 2 1 1 | 10 36 | (+) 1978 | -0.003235 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9782
Printed all single excitations greater than 0.199511
Printed all double excitations greater than 0.002796
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 37.6144 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3144 %
Double Excitation Contribution (+/-): 0.1378 % / 0.5478 %
||T1||/||T2|| : 12.0355
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 | | 0.696384 |
| 7 6 | 1 1 | 10 | | -0.696384 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 17 18 | (-) 408 | 0.022816 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9851
Printed all single excitations greater than 0.199313
Printed all double excitations greater than 0.016560
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 43.8780 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.4196 %
Double Excitation Contribution (+/-): 0.4815 % / 98.0989 %
||T1||/||T2|| : 0.1200
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 | | -0.031603 |
| 3 2 | 1 1 | 4 | | 0.031603 |
| 6 7 | 1 1 | 12 | | 0.077557 |
| 7 6 | 1 1 | 10 | | -0.077557 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 17 18 | (-) 408 | -0.929661 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9372
Printed all single excitations greater than 0.023830
Printed all double excitations greater than 0.198575
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= 1.382303
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.341768 36.511374
2 1.382255 37.613078
Converged root to diff. 0.000048 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -196.874401912012928
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 36.5114 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5127 %
Double Excitation Contribution (+/-): 0.1176 % / 0.3696 %
||T1||/||T2|| : 14.2908
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 | | 0.690303 |
| 7 6 | 1 1 | 10 | | 0.690303 |
+-----------------------------------------------------------------------------+
| 7 2 5 1 | 1 2 2 3 | 15 6 | (-) 130 | 0.005417 |
| 8 2 6 1 | 1 1 1 2 | 17 3 | (+) 63 | 0.002920 |
| 8 2 6 1 | 1 2 1 3 | 17 6 | (-) 132 | 0.002919 |
| 5 2 7 1 | 1 1 1 2 | 18 3 | (+) 64 | -0.003107 |
| 5 2 7 1 | 1 1 1 2 | 18 3 | (-) 64 | 0.003314 |
| 5 2 7 1 | 1 1 1 3 | 18 5 | (+) 110 | 0.006739 |
| 5 2 7 1 | 2 2 1 3 | 19 6 | (-) 134 | -0.002833 |
| 7 1 5 2 | 1 1 2 1 | 15 7 | (+) 153 | 0.002802 |
| 7 1 5 2 | 1 1 2 1 | 15 7 | (-) 153 | 0.004985 |
| 7 1 5 2 | 1 3 2 1 | 15 9 | (+) 199 | 0.005130 |
| 7 1 5 2 | 1 4 2 1 | 15 10 | (-) 222 | 0.004562 |
| 8 1 6 2 | 1 4 1 1 | 17 10 | (-) 224 | 0.002802 |
| 5 1 7 2 | 2 1 1 1 | 19 7 | (-) 157 | -0.002950 |
| 5 1 7 2 | 2 4 1 1 | 19 10 | (-) 226 | -0.003445 |
| 3 6 1 5 | 2 1 3 2 | 6 15 | (-) 328 | -0.005417 |
| 1 6 3 5 | 1 1 1 2 | 8 15 | (+) 330 | 0.005130 |
| 1 6 3 5 | 2 1 1 2 | 9 15 | (-) 331 | 0.004562 |
| 1 6 3 5 | 5 1 1 2 | 12 15 | (+) 334 | 0.002802 |
| 1 6 3 5 | 5 1 1 2 | 12 15 | (-) 334 | -0.004985 |
| 8 6 6 5 | 1 1 1 2 | 17 15 | (-) 339 | 0.006115 |
| 5 6 7 5 | 1 1 1 2 | 18 15 | (-) 340 | -0.004698 |
| 5 6 7 5 | 3 1 1 2 | 20 15 | (-) 342 | 0.003950 |
| 5 6 7 5 | 6 1 1 2 | 23 15 | (-) 345 | -0.005811 |
| 3 5 1 6 | 1 2 2 1 | 3 18 | (+) 394 | 0.002920 |
| 3 5 1 6 | 2 2 3 1 | 6 18 | (-) 397 | -0.002919 |
| 3 5 1 6 | 1 3 2 1 | 3 19 | (+) 417 | -0.003107 |
| 3 5 1 6 | 1 3 2 1 | 3 19 | (-) 417 | -0.003314 |
| 3 5 1 6 | 1 3 3 1 | 5 19 | (+) 419 | 0.006739 |
| 3 5 1 6 | 2 4 3 1 | 6 20 | (-) 443 | 0.002833 |
| 1 5 3 6 | 2 2 1 1 | 9 18 | (-) 400 | 0.002802 |
| 1 5 3 6 | 2 4 1 1 | 9 20 | (-) 446 | -0.003445 |
| 1 5 3 6 | 5 4 1 1 | 12 20 | (-) 449 | 0.002950 |
| 7 5 5 6 | 1 1 2 1 | 15 17 | (-) 383 | 0.005811 |
| 7 5 5 6 | 1 2 2 1 | 15 18 | (-) 406 | -0.006115 |
| 7 5 5 6 | 1 3 2 1 | 15 19 | (-) 429 | 0.004698 |
| 7 5 5 6 | 1 5 2 1 | 15 21 | (-) 475 | 0.003950 |
| 8 5 6 6 | 1 5 1 1 | 17 21 | (-) 477 | 0.003700 |
| 5 5 7 6 | 3 2 1 1 | 20 18 | (-) 411 | 0.003700 |
| 5 5 7 6 | 3 4 1 1 | 20 20 | (-) 457 | -0.003950 |
| 5 5 7 6 | 2 5 1 1 | 19 21 | (+) 479 | -0.003979 |
| 5 5 7 6 | 2 5 1 1 | 19 21 | (-) 479 | -0.003950 |
| 3 1 2 1 | 2 4 1 3 | 5 14 | (+) 703 | -0.004836 |
| 2 1 3 1 | 2 1 1 3 | 7 11 | (+) 666 | -0.004696 |
| 8 1 5 1 | 1 1 2 3 | 9 11 | (+) 668 | 0.003488 |
| 4 2 1 2 | 1 2 1 1 | 1 17 | (+) 738 | -0.004696 |
| 6 2 7 2 | 1 1 1 1 | 12 16 | (+) 736 | 0.003488 |
| 8 3 5 3 | 1 2 1 1 | 8 19 | (+) 771 | -0.004836 |
| 4 5 1 5 | 1 1 1 2 | 1 26 | (+) 855 | -0.002939 |
| 4 5 1 5 | 1 1 1 2 | 1 26 | (-) 855 | 0.004597 |
| 4 5 1 5 | 1 1 2 2 | 2 26 | (+) 856 | -0.003001 |
| 4 5 1 5 | 1 1 2 2 | 2 26 | (-) 856 | 0.006538 |
| 4 5 1 5 | 1 2 3 2 | 3 27 | (-) 870 | 0.007397 |
| 4 5 1 5 | 1 6 3 2 | 3 31 | (-) 922 | -0.003117 |
| 3 5 2 5 | 1 2 1 2 | 4 27 | (+) 871 | -0.003458 |
| 3 5 2 5 | 2 2 1 2 | 5 27 | (-) 872 | -0.003209 |
| 2 5 3 5 | 1 1 1 2 | 6 26 | (-) 860 | 0.008575 |
| 2 5 3 5 | 2 1 1 2 | 7 26 | (+) 861 | -0.005991 |
| 2 5 3 5 | 1 2 1 2 | 6 27 | (-) 873 | 0.003856 |
| 2 5 3 5 | 1 6 1 2 | 6 31 | (+) 925 | -0.002939 |
| 2 5 3 5 | 1 6 1 2 | 6 31 | (-) 925 | 0.004597 |
| 2 5 3 5 | 2 6 1 2 | 7 31 | (+) 926 | -0.003001 |
| 2 5 3 5 | 2 6 1 2 | 7 31 | (-) 926 | 0.006538 |
| 8 5 5 5 | 1 1 1 2 | 8 26 | (+) 862 | -0.008555 |
| 8 5 5 5 | 1 1 1 2 | 8 26 | (-) 862 | 0.005782 |
| 8 5 5 5 | 1 2 2 2 | 9 27 | (-) 876 | -0.012248 |
| 7 5 6 5 | 2 6 1 1 | 11 25 | (-) 852 | 0.003117 |
| 7 5 6 5 | 2 2 1 2 | 11 27 | (-) 878 | -0.007490 |
| 7 5 6 5 | 2 6 1 2 | 11 31 | (+) 930 | -0.008555 |
| 7 5 6 5 | 2 6 1 2 | 11 31 | (-) 930 | 0.005782 |
| 6 5 7 5 | 2 6 1 2 | 13 31 | (-) 932 | 0.008575 |
| 4 6 1 6 | 1 1 1 1 | 1 32 | (+) 933 | -0.005991 |
| 4 6 1 6 | 1 2 1 1 | 1 33 | (-) 946 | -0.007490 |
| 4 6 1 6 | 1 2 3 1 | 3 33 | (-) 948 | -0.012248 |
| 8 6 5 6 | 1 1 1 1 | 8 32 | (-) 940 | 0.007397 |
| 8 6 5 6 | 1 1 2 1 | 9 32 | (+) 941 | -0.003458 |
| 7 6 6 6 | 1 1 1 1 | 10 32 | (-) 942 | -0.003209 |
| 7 6 6 6 | 2 1 1 1 | 11 32 | (-) 943 | -0.003856 |
| 8 6 2 1 | 1 1 1 2 | 7 3 | (-) 1037 | 0.002848 |
| 3 6 5 1 | 2 1 2 3 | 17 5 | (-) 1093 | -0.003769 |
| 1 6 7 1 | 5 1 1 2 | 23 3 | (-) 1053 | -0.003371 |
| 1 6 7 1 | 5 1 1 3 | 23 5 | (-) 1099 | -0.003623 |
| 7 5 1 2 | 1 2 2 1 | 3 8 | (-) 1148 | -0.002848 |
| 7 2 1 5 | 1 2 3 2 | 5 17 | (-) 1357 | 0.003769 |
| 7 1 1 6 | 1 1 2 1 | 3 18 | (-) 1378 | 0.003371 |
| 7 1 1 6 | 1 1 3 1 | 5 18 | (-) 1380 | 0.003623 |
| 1 1 7 6 | 2 3 1 1 | 20 20 | (-) 1441 | 0.003975 |
| 1 1 7 6 | 1 4 1 1 | 19 21 | (+) 1463 | 0.003355 |
| 1 1 7 6 | 1 4 1 1 | 19 21 | (-) 1463 | 0.003975 |
| 8 5 1 1 | 1 6 1 2 | 1 12 | (-) 1657 | -0.005294 |
| 8 5 1 1 | 1 5 1 3 | 1 17 | (-) 1722 | 0.006527 |
| 7 5 2 1 | 1 4 1 2 | 4 10 | (+) 1634 | 0.003249 |
| 7 5 2 1 | 2 4 1 2 | 5 10 | (+) 1635 | -0.009343 |
| 7 5 2 1 | 2 4 1 2 | 5 10 | (-) 1635 | 0.009711 |
| 7 5 2 1 | 2 3 1 3 | 5 15 | (-) 1700 | 0.005089 |
| 7 5 2 1 | 1 4 1 3 | 4 16 | (-) 1712 | -0.004474 |
| 7 5 2 1 | 2 5 1 3 | 5 17 | (-) 1726 | 0.007173 |
| 6 5 3 1 | 2 5 1 2 | 7 11 | (-) 1650 | 0.006527 |
| 6 5 3 1 | 1 3 1 3 | 6 15 | (+) 1701 | 0.003446 |
| 6 5 3 1 | 1 3 1 3 | 6 15 | (-) 1701 | -0.005682 |
| 6 5 3 1 | 2 3 1 3 | 7 15 | (-) 1702 | -0.003652 |
| 6 5 3 1 | 1 4 1 3 | 6 16 | (-) 1714 | -0.007001 |
| 6 5 3 1 | 1 5 1 3 | 6 17 | (-) 1727 | -0.005294 |
| 6 5 3 1 | 2 5 1 3 | 7 17 | (-) 1728 | 0.010290 |
| 4 5 5 1 | 1 5 1 3 | 8 17 | (-) 1729 | -0.006819 |
| 3 5 6 1 | 2 3 1 2 | 11 9 | (-) 1628 | 0.005089 |
| 3 5 6 1 | 1 4 1 2 | 10 10 | (-) 1640 | -0.007001 |
| 3 5 6 1 | 2 5 1 2 | 11 11 | (-) 1654 | 0.010290 |
| 3 5 6 1 | 2 3 1 3 | 11 15 | (+) 1706 | 0.003249 |
| 2 5 7 1 | 1 3 1 2 | 12 9 | (+) 1629 | 0.003446 |
| 2 5 7 1 | 1 3 1 2 | 12 9 | (-) 1629 | -0.005682 |
| 2 5 7 1 | 2 3 1 2 | 13 9 | (-) 1630 | -0.003652 |
| 2 5 7 1 | 1 4 1 2 | 12 10 | (-) 1642 | -0.004474 |
| 2 5 7 1 | 1 5 1 2 | 12 11 | (-) 1655 | -0.006819 |
| 2 5 7 1 | 2 5 1 2 | 13 11 | (-) 1656 | 0.007173 |
| 2 5 7 1 | 1 3 1 3 | 12 15 | (+) 1707 | -0.009343 |
| 2 5 7 1 | 1 3 1 3 | 12 15 | (-) 1707 | 0.009711 |
| 8 1 1 5 | 1 1 2 2 | 2 28 | (+) 1866 | -0.003217 |
| 8 1 1 5 | 1 5 1 2 | 1 32 | (-) 1917 | -0.004048 |
| 7 1 2 5 | 2 5 1 1 | 5 27 | (-) 1856 | -0.002982 |
| 6 1 3 5 | 1 4 1 1 | 6 26 | (-) 1844 | 0.003026 |
| 6 1 3 5 | 2 4 1 1 | 7 26 | (-) 1845 | -0.004048 |
| 6 1 3 5 | 2 5 1 1 | 7 27 | (-) 1858 | -0.004990 |
| 6 1 3 5 | 2 1 1 2 | 7 28 | (-) 1871 | -0.003307 |
| 6 1 3 5 | 1 5 1 2 | 6 32 | (-) 1922 | -0.005188 |
| 6 1 3 5 | 2 5 1 2 | 7 32 | (-) 1923 | 0.006898 |
| 4 1 5 5 | 1 1 1 2 | 8 28 | (-) 1872 | 0.004715 |
| 4 1 5 5 | 1 1 2 2 | 9 28 | (+) 1873 | 0.003234 |
| 4 1 5 5 | 1 1 2 2 | 9 28 | (-) 1873 | -0.004829 |
| 2 1 7 5 | 1 4 1 1 | 12 26 | (-) 1850 | -0.005188 |
| 2 1 7 5 | 2 4 1 1 | 13 26 | (-) 1851 | 0.006898 |
| 2 1 7 5 | 2 4 1 2 | 13 31 | (-) 1916 | 0.003026 |
| 2 1 7 5 | 1 5 1 2 | 12 32 | (-) 1928 | -0.004990 |
| 8 2 1 6 | 1 1 1 1 | 1 33 | (-) 1930 | -0.002982 |
| 8 2 1 6 | 1 2 1 1 | 1 34 | (-) 1943 | -0.004829 |
| 8 2 1 6 | 1 2 3 1 | 3 34 | (-) 1945 | -0.003307 |
| 4 2 5 6 | 1 1 2 1 | 9 33 | (+) 1938 | -0.003217 |
| 2 2 7 6 | 2 1 1 1 | 13 33 | (-) 1942 | 0.004715 |
| 3 3 6 7 | 1 2 1 1 | 10 36 | (+) 1978 | -0.003234 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9782
Printed all single excitations greater than 0.199512
Printed all double excitations greater than 0.002792
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 37.6131 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3213 %
Double Excitation Contribution (+/-): 0.1373 % / 0.5413 %
||T1||/||T2|| : 12.0975
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 | | 0.696424 |
| 7 6 | 1 1 | 10 | | -0.696424 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 17 18 | (-) 408 | 0.021985 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9851
Printed all single excitations greater than 0.199320
Printed all double excitations greater than 0.016476
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.341768
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.341753 36.510957
Converged root to diff. 0.000015 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -196.914904117437345
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 36.5110 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5130 %
Double Excitation Contribution (+/-): 0.1176 % / 0.3694 %
||T1||/||T2|| : 14.2945
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 | | 0.690307 |
| 7 6 | 1 1 | 10 | | 0.690307 |
+-----------------------------------------------------------------------------+
| 7 2 5 1 | 1 2 2 3 | 15 6 | (-) 130 | 0.005418 |
| 8 2 6 1 | 1 1 1 2 | 17 3 | (+) 63 | 0.002920 |
| 8 2 6 1 | 1 2 1 3 | 17 6 | (-) 132 | 0.002918 |
| 5 2 7 1 | 1 1 1 2 | 18 3 | (+) 64 | -0.003110 |
| 5 2 7 1 | 1 1 1 2 | 18 3 | (-) 64 | 0.003313 |
| 5 2 7 1 | 1 1 1 3 | 18 5 | (+) 110 | 0.006739 |
| 5 2 7 1 | 2 2 1 3 | 19 6 | (-) 134 | -0.002833 |
| 7 1 5 2 | 1 1 2 1 | 15 7 | (+) 153 | 0.002803 |
| 7 1 5 2 | 1 1 2 1 | 15 7 | (-) 153 | 0.004985 |
| 7 1 5 2 | 1 3 2 1 | 15 9 | (+) 199 | 0.005131 |
| 7 1 5 2 | 1 4 2 1 | 15 10 | (-) 222 | 0.004563 |
| 8 1 6 2 | 1 4 1 1 | 17 10 | (-) 224 | 0.002801 |
| 5 1 7 2 | 2 1 1 1 | 19 7 | (-) 157 | -0.002950 |
| 5 1 7 2 | 2 4 1 1 | 19 10 | (-) 226 | -0.003445 |
| 3 6 1 5 | 2 1 3 2 | 6 15 | (-) 328 | -0.005418 |
| 1 6 3 5 | 1 1 1 2 | 8 15 | (+) 330 | 0.005131 |
| 1 6 3 5 | 2 1 1 2 | 9 15 | (-) 331 | 0.004563 |
| 1 6 3 5 | 5 1 1 2 | 12 15 | (+) 334 | 0.002803 |
| 1 6 3 5 | 5 1 1 2 | 12 15 | (-) 334 | -0.004985 |
| 8 6 6 5 | 1 1 1 2 | 17 15 | (-) 339 | 0.006107 |
| 5 6 7 5 | 1 1 1 2 | 18 15 | (-) 340 | -0.004695 |
| 5 6 7 5 | 3 1 1 2 | 20 15 | (-) 342 | 0.003950 |
| 5 6 7 5 | 6 1 1 2 | 23 15 | (-) 345 | -0.005811 |
| 3 5 1 6 | 1 2 2 1 | 3 18 | (+) 394 | 0.002920 |
| 3 5 1 6 | 2 2 3 1 | 6 18 | (-) 397 | -0.002918 |
| 3 5 1 6 | 1 3 2 1 | 3 19 | (+) 417 | -0.003110 |
| 3 5 1 6 | 1 3 2 1 | 3 19 | (-) 417 | -0.003313 |
| 3 5 1 6 | 1 3 3 1 | 5 19 | (+) 419 | 0.006739 |
| 3 5 1 6 | 2 4 3 1 | 6 20 | (-) 443 | 0.002833 |
| 1 5 3 6 | 2 2 1 1 | 9 18 | (-) 400 | 0.002801 |
| 1 5 3 6 | 2 4 1 1 | 9 20 | (-) 446 | -0.003445 |
| 1 5 3 6 | 5 4 1 1 | 12 20 | (-) 449 | 0.002950 |
| 7 5 5 6 | 1 1 2 1 | 15 17 | (-) 383 | 0.005811 |
| 7 5 5 6 | 1 2 2 1 | 15 18 | (-) 406 | -0.006107 |
| 7 5 5 6 | 1 3 2 1 | 15 19 | (-) 429 | 0.004695 |
| 7 5 5 6 | 1 5 2 1 | 15 21 | (-) 475 | 0.003950 |
| 8 5 6 6 | 1 5 1 1 | 17 21 | (-) 477 | 0.003700 |
| 5 5 7 6 | 3 2 1 1 | 20 18 | (-) 411 | 0.003700 |
| 5 5 7 6 | 3 4 1 1 | 20 20 | (-) 457 | -0.003951 |
| 5 5 7 6 | 2 5 1 1 | 19 21 | (+) 479 | -0.003980 |
| 5 5 7 6 | 2 5 1 1 | 19 21 | (-) 479 | -0.003951 |
| 3 1 2 1 | 2 4 1 3 | 5 14 | (+) 703 | -0.004838 |
| 2 1 3 1 | 2 1 1 3 | 7 11 | (+) 666 | -0.004693 |
| 8 1 5 1 | 1 1 2 3 | 9 11 | (+) 668 | 0.003484 |
| 4 2 1 2 | 1 2 1 1 | 1 17 | (+) 738 | -0.004693 |
| 6 2 7 2 | 1 1 1 1 | 12 16 | (+) 736 | 0.003484 |
| 8 3 5 3 | 1 2 1 1 | 8 19 | (+) 771 | -0.004838 |
| 4 5 1 5 | 1 1 1 2 | 1 26 | (+) 855 | -0.002940 |
| 4 5 1 5 | 1 1 1 2 | 1 26 | (-) 855 | 0.004596 |
| 4 5 1 5 | 1 1 2 2 | 2 26 | (+) 856 | -0.003001 |
| 4 5 1 5 | 1 1 2 2 | 2 26 | (-) 856 | 0.006536 |
| 4 5 1 5 | 1 2 3 2 | 3 27 | (-) 870 | 0.007392 |
| 4 5 1 5 | 1 6 3 2 | 3 31 | (-) 922 | -0.003117 |
| 3 5 2 5 | 1 2 1 2 | 4 27 | (+) 871 | -0.003457 |
| 3 5 2 5 | 2 2 1 2 | 5 27 | (-) 872 | -0.003209 |
| 2 5 3 5 | 1 1 1 2 | 6 26 | (-) 860 | 0.008573 |
| 2 5 3 5 | 2 1 1 2 | 7 26 | (+) 861 | -0.005994 |
| 2 5 3 5 | 1 2 1 2 | 6 27 | (-) 873 | 0.003856 |
| 2 5 3 5 | 1 6 1 2 | 6 31 | (+) 925 | -0.002940 |
| 2 5 3 5 | 1 6 1 2 | 6 31 | (-) 925 | 0.004596 |
| 2 5 3 5 | 2 6 1 2 | 7 31 | (+) 926 | -0.003001 |
| 2 5 3 5 | 2 6 1 2 | 7 31 | (-) 926 | 0.006536 |
| 8 5 5 5 | 1 1 1 2 | 8 26 | (+) 862 | -0.008550 |
| 8 5 5 5 | 1 1 1 2 | 8 26 | (-) 862 | 0.005781 |
| 8 5 5 5 | 1 2 2 2 | 9 27 | (-) 876 | -0.012236 |
| 7 5 6 5 | 2 6 1 1 | 11 25 | (-) 852 | 0.003117 |
| 7 5 6 5 | 2 2 1 2 | 11 27 | (-) 878 | -0.007483 |
| 7 5 6 5 | 2 6 1 2 | 11 31 | (+) 930 | -0.008550 |
| 7 5 6 5 | 2 6 1 2 | 11 31 | (-) 930 | 0.005781 |
| 6 5 7 5 | 2 6 1 2 | 13 31 | (-) 932 | 0.008573 |
| 4 6 1 6 | 1 1 1 1 | 1 32 | (+) 933 | -0.005994 |
| 4 6 1 6 | 1 2 1 1 | 1 33 | (-) 946 | -0.007483 |
| 4 6 1 6 | 1 2 3 1 | 3 33 | (-) 948 | -0.012236 |
| 8 6 5 6 | 1 1 1 1 | 8 32 | (-) 940 | 0.007392 |
| 8 6 5 6 | 1 1 2 1 | 9 32 | (+) 941 | -0.003457 |
| 7 6 6 6 | 1 1 1 1 | 10 32 | (-) 942 | -0.003209 |
| 7 6 6 6 | 2 1 1 1 | 11 32 | (-) 943 | -0.003856 |
| 8 6 2 1 | 1 1 1 2 | 7 3 | (-) 1037 | 0.002848 |
| 3 6 5 1 | 2 1 2 3 | 17 5 | (-) 1093 | -0.003769 |
| 1 6 7 1 | 5 1 1 2 | 23 3 | (-) 1053 | -0.003371 |
| 1 6 7 1 | 5 1 1 3 | 23 5 | (-) 1099 | -0.003623 |
| 7 5 1 2 | 1 2 2 1 | 3 8 | (-) 1148 | -0.002848 |
| 7 2 1 5 | 1 2 3 2 | 5 17 | (-) 1357 | 0.003769 |
| 7 1 1 6 | 1 1 2 1 | 3 18 | (-) 1378 | 0.003371 |
| 7 1 1 6 | 1 1 3 1 | 5 18 | (-) 1380 | 0.003623 |
| 1 1 7 6 | 2 3 1 1 | 20 20 | (-) 1441 | 0.003974 |
| 1 1 7 6 | 1 4 1 1 | 19 21 | (+) 1463 | 0.003355 |
| 1 1 7 6 | 1 4 1 1 | 19 21 | (-) 1463 | 0.003974 |
| 8 5 1 1 | 1 6 1 2 | 1 12 | (-) 1657 | -0.005297 |
| 8 5 1 1 | 1 5 1 3 | 1 17 | (-) 1722 | 0.006528 |
| 7 5 2 1 | 1 4 1 2 | 4 10 | (+) 1634 | 0.003247 |
| 7 5 2 1 | 2 4 1 2 | 5 10 | (+) 1635 | -0.009344 |
| 7 5 2 1 | 2 4 1 2 | 5 10 | (-) 1635 | 0.009712 |
| 7 5 2 1 | 2 3 1 3 | 5 15 | (-) 1700 | 0.005091 |
| 7 5 2 1 | 1 4 1 3 | 4 16 | (-) 1712 | -0.004475 |
| 7 5 2 1 | 2 5 1 3 | 5 17 | (-) 1726 | 0.007169 |
| 6 5 3 1 | 2 5 1 2 | 7 11 | (-) 1650 | 0.006528 |
| 6 5 3 1 | 1 3 1 3 | 6 15 | (+) 1701 | 0.003448 |
| 6 5 3 1 | 1 3 1 3 | 6 15 | (-) 1701 | -0.005684 |
| 6 5 3 1 | 2 3 1 3 | 7 15 | (-) 1702 | -0.003653 |
| 6 5 3 1 | 1 4 1 3 | 6 16 | (-) 1714 | -0.007003 |
| 6 5 3 1 | 1 5 1 3 | 6 17 | (-) 1727 | -0.005297 |
| 6 5 3 1 | 2 5 1 3 | 7 17 | (-) 1728 | 0.010283 |
| 4 5 5 1 | 1 5 1 3 | 8 17 | (-) 1729 | -0.006821 |
| 3 5 6 1 | 2 3 1 2 | 11 9 | (-) 1628 | 0.005091 |
| 3 5 6 1 | 1 4 1 2 | 10 10 | (-) 1640 | -0.007003 |
| 3 5 6 1 | 2 5 1 2 | 11 11 | (-) 1654 | 0.010283 |
| 3 5 6 1 | 2 3 1 3 | 11 15 | (+) 1706 | 0.003247 |
| 2 5 7 1 | 1 3 1 2 | 12 9 | (+) 1629 | 0.003448 |
| 2 5 7 1 | 1 3 1 2 | 12 9 | (-) 1629 | -0.005684 |
| 2 5 7 1 | 2 3 1 2 | 13 9 | (-) 1630 | -0.003653 |
| 2 5 7 1 | 1 4 1 2 | 12 10 | (-) 1642 | -0.004475 |
| 2 5 7 1 | 1 5 1 2 | 12 11 | (-) 1655 | -0.006821 |
| 2 5 7 1 | 2 5 1 2 | 13 11 | (-) 1656 | 0.007169 |
| 2 5 7 1 | 1 3 1 3 | 12 15 | (+) 1707 | -0.009344 |
| 2 5 7 1 | 1 3 1 3 | 12 15 | (-) 1707 | 0.009712 |
| 8 1 1 5 | 1 1 2 2 | 2 28 | (+) 1866 | -0.003217 |
| 8 1 1 5 | 1 5 1 2 | 1 32 | (-) 1917 | -0.004050 |
| 7 1 2 5 | 2 5 1 1 | 5 27 | (-) 1856 | -0.002978 |
| 6 1 3 5 | 1 4 1 1 | 6 26 | (-) 1844 | 0.003026 |
| 6 1 3 5 | 2 4 1 1 | 7 26 | (-) 1845 | -0.004050 |
| 6 1 3 5 | 2 5 1 1 | 7 27 | (-) 1858 | -0.004985 |
| 6 1 3 5 | 2 1 1 2 | 7 28 | (-) 1871 | -0.003311 |
| 6 1 3 5 | 1 5 1 2 | 6 32 | (-) 1922 | -0.005177 |
| 6 1 3 5 | 2 5 1 2 | 7 32 | (-) 1923 | 0.006897 |
| 4 1 5 5 | 1 1 1 2 | 8 28 | (-) 1872 | 0.004691 |
| 4 1 5 5 | 1 1 2 2 | 9 28 | (+) 1873 | 0.003237 |
| 4 1 5 5 | 1 1 2 2 | 9 28 | (-) 1873 | -0.004832 |
| 2 1 7 5 | 1 4 1 1 | 12 26 | (-) 1850 | -0.005177 |
| 2 1 7 5 | 2 4 1 1 | 13 26 | (-) 1851 | 0.006897 |
| 2 1 7 5 | 2 4 1 2 | 13 31 | (-) 1916 | 0.003026 |
| 2 1 7 5 | 1 5 1 2 | 12 32 | (-) 1928 | -0.004985 |
| 8 2 1 6 | 1 1 1 1 | 1 33 | (-) 1930 | -0.002978 |
| 8 2 1 6 | 1 2 1 1 | 1 34 | (-) 1943 | -0.004832 |
| 8 2 1 6 | 1 2 3 1 | 3 34 | (-) 1945 | -0.003311 |
| 4 2 5 6 | 1 1 2 1 | 9 33 | (+) 1938 | -0.003217 |
| 2 2 7 6 | 2 1 1 1 | 13 33 | (-) 1942 | 0.004691 |
| 3 3 6 7 | 1 2 1 1 | 10 36 | (+) 1978 | -0.003237 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9782
Printed all single excitations greater than 0.199512
Printed all double excitations greater than 0.002791
*******************************************************************************
--------------------------
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= 1.356836
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.1423802047 31.0857466644
2 1.2402096733 33.7478219215
3 1.3621691339 37.0665076618
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -197.114276943264144
@@ 5 2 -197.016447474665966
@@ 5 3 -196.894488014068543
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 31.0857 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1562 %
Double Excitation Contribution : 1.8438 %
||T1||/||T2|| : 7.2963
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 | | -0.698998 |
| 3 7 | 1 1 | 35 | | 0.698998 |
+-----------------------------------------------------------------------------+
| 6 6 2 6 | 2 1 1 1 | 20 32 | 1136 | 0.041823 |
| 6 7 2 7 | 2 1 1 1 | 20 34 | 1208 | -0.041823 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9903
Printed all single excitations greater than 0.198148
Printed all double excitations greater than 0.027157
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 33.7478 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9057 %
Double Excitation Contribution : 2.0943 %
||T1||/||T2|| : 6.8373
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 | | 0.690031 |
| 3 7 | 1 1 | 35 | | 0.690031 |
+-----------------------------------------------------------------------------+
| 6 6 2 6 | 2 1 1 1 | 20 32 | 1136 | -0.042622 |
| 7 6 3 6 | 2 1 1 1 | 22 32 | 1138 | -0.029237 |
| 5 7 1 7 | 6 1 3 1 | 18 34 | 1206 | -0.029237 |
| 6 7 2 7 | 2 1 1 1 | 20 34 | 1208 | -0.042622 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.197895
Printed all double excitations greater than 0.028943
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 37.0665 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0707 %
Double Excitation Contribution : 2.9293 %
||T1||/||T2|| : 5.7565
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 | | 0.976360 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 4 3 3 | 13 14 | 481 | -0.068553 |
| 6 1 2 1 | 2 3 1 3 | 20 13 | 452 | 0.038851 |
| 7 1 3 1 | 2 3 1 3 | 22 13 | 454 | 0.038851 |
| 3 1 7 1 | 1 2 1 3 | 35 12 | 431 | -0.042126 |
| 3 1 7 1 | 2 2 1 3 | 36 12 | 432 | -0.053997 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9827
Printed all single excitations greater than 0.197049
Printed all double excitations greater than 0.034231
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= 1.362169
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.142382 31.085799
2 1.240211 33.747864
3 1.362178 37.066750
Converged root to diff. -0.000009 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -196.894479124293781
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 31.0858 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1562 %
Double Excitation Contribution : 1.8438 %
||T1||/||T2|| : 7.2963
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 | | -0.698998 |
| 3 7 | 1 1 | 35 | | 0.698998 |
+-----------------------------------------------------------------------------+
| 6 6 2 6 | 2 1 1 1 | 20 32 | 1136 | 0.041823 |
| 6 7 2 7 | 2 1 1 1 | 20 34 | 1208 | -0.041823 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9903
Printed all single excitations greater than 0.198148
Printed all double excitations greater than 0.027157
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 33.7479 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9057 %
Double Excitation Contribution : 2.0943 %
||T1||/||T2|| : 6.8373
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 | | 0.690031 |
| 3 7 | 1 1 | 35 | | 0.690031 |
+-----------------------------------------------------------------------------+
| 6 6 2 6 | 2 1 1 1 | 20 32 | 1136 | -0.042622 |
| 7 6 3 6 | 2 1 1 1 | 22 32 | 1138 | -0.029237 |
| 5 7 1 7 | 6 1 3 1 | 18 34 | 1206 | -0.029237 |
| 6 7 2 7 | 2 1 1 1 | 20 34 | 1208 | -0.042622 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.197895
Printed all double excitations greater than 0.028943
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 37.0667 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0707 %
Double Excitation Contribution : 2.9293 %
||T1||/||T2|| : 5.7565
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 | | 0.976360 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 4 3 3 | 13 14 | 481 | -0.068553 |
| 6 1 2 1 | 2 3 1 3 | 20 13 | 452 | 0.038851 |
| 7 1 3 1 | 2 3 1 3 | 22 13 | 454 | 0.038851 |
| 3 1 7 1 | 1 2 1 3 | 35 12 | 431 | -0.042126 |
| 3 1 7 1 | 2 2 1 3 | 36 12 | 432 | -0.053997 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9827
Printed all single excitations greater than 0.197049
Printed all double excitations greater than 0.034231
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= 1.240211
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.142356 31.085088
2 1.240196 33.747459
Converged root to diff. 0.000015 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -197.016460817853783
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 31.0851 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1588 %
Double Excitation Contribution : 1.8412 %
||T1||/||T2|| : 7.3014
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 | | -0.699010 |
| 3 7 | 1 1 | 35 | | 0.699010 |
+-----------------------------------------------------------------------------+
| 6 6 2 6 | 2 1 1 1 | 20 32 | 1136 | 0.041790 |
| 6 7 2 7 | 2 1 1 1 | 20 34 | 1208 | -0.041790 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9903
Printed all single excitations greater than 0.198150
Printed all double excitations greater than 0.027138
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 33.7475 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9087 %
Double Excitation Contribution : 2.0913 %
||T1||/||T2|| : 6.8423
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 | | 0.690038 |
| 3 7 | 1 1 | 35 | | 0.690038 |
+-----------------------------------------------------------------------------+
| 6 6 2 6 | 2 1 1 1 | 20 32 | 1136 | -0.042584 |
| 7 6 3 6 | 2 1 1 1 | 22 32 | 1138 | -0.029204 |
| 5 7 1 7 | 6 1 3 1 | 18 34 | 1206 | -0.029204 |
| 6 7 2 7 | 2 1 1 1 | 20 34 | 1208 | -0.042584 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.197898
Printed all double excitations greater than 0.028923
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.142356
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.142336 31.084545
Converged root to diff. 0.000020 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -197.114321116665337
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 31.0845 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1612 %
Double Excitation Contribution : 1.8388 %
||T1||/||T2|| : 7.3064
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 | | -0.699020 |
| 3 7 | 1 1 | 35 | | 0.699020 |
+-----------------------------------------------------------------------------+
| 6 6 2 6 | 2 1 1 1 | 20 32 | 1136 | 0.041758 |
| 6 7 2 7 | 2 1 1 1 | 20 34 | 1208 | -0.041758 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9903
Printed all single excitations greater than 0.198153
Printed all double excitations greater than 0.027120
*******************************************************************************
--------------------------
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= 1.298978
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.0526496124 28.6440530424
2 1.1041289444 30.0448769234
3 1.3039866545 35.4832818610
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -197.204007535546765
@@ 5 2 -197.152528203580829
@@ 5 3 -196.952670493454320
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 28.6441 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5448 %
Double Excitation Contribution (+/-): 0.1323 % / 0.3229 %
||T1||/||T2|| : 14.7876
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 | | 0.693469 |
| 3 7 | 1 1 | 35 | | 0.693469 |
+-----------------------------------------------------------------------------+
| 3 6 7 6 | 2 1 1 1 | 36 32 | (-) 1152 | -0.015902 |
| 3 7 7 7 | 2 1 1 1 | 36 34 | (-) 1224 | -0.015902 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.199544
Printed all double excitations greater than 0.013494
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 30.0449 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4575 %
Double Excitation Contribution (+/-): 0.1379 % / 0.4046 %
||T1||/||T2|| : 13.5401
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 | | 0.701580 |
| 3 7 | 1 1 | 35 | | -0.701580 |
+-----------------------------------------------------------------------------+
| 3 6 7 6 | 2 1 1 1 | 36 32 | (-) 1152 | -0.016825 |
| 3 7 7 7 | 2 1 1 1 | 36 34 | (-) 1224 | 0.016825 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9925
Printed all single excitations greater than 0.199457
Printed all double excitations greater than 0.014731
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 35.4833 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1730 %
Double Excitation Contribution (+/-): 0.2460 % / 0.5810 %
||T1||/||T2|| : 10.9507
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 | | 0.974168 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 446 | 0.018749 |
| 5 1 1 1 | 1 4 3 3 | 13 14 | (-) 481 | -0.020524 |
| 6 1 2 1 | 2 3 1 3 | 20 13 | (+) 452 | 0.018631 |
| 6 1 2 1 | 2 3 1 3 | 20 13 | (-) 452 | -0.019478 |
| 7 1 3 1 | 2 3 1 3 | 22 13 | (+) 454 | 0.018631 |
| 7 1 3 1 | 2 3 1 3 | 22 13 | (-) 454 | -0.019478 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9753
Printed all single excitations greater than 0.199171
Printed all double excitations greater than 0.018188
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= 1.303987
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.052652 28.644130
2 1.104132 30.044949
3 1.303996 35.483533
Converged root to diff. -0.000009 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -196.952661260110489
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 28.6441 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5448 %
Double Excitation Contribution (+/-): 0.1323 % / 0.3229 %
||T1||/||T2|| : 14.7876
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 | | 0.693469 |
| 3 7 | 1 1 | 35 | | 0.693469 |
+-----------------------------------------------------------------------------+
| 3 6 7 6 | 2 1 1 1 | 36 32 | (-) 1152 | -0.015902 |
| 3 7 7 7 | 2 1 1 1 | 36 34 | (-) 1224 | -0.015902 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.199544
Printed all double excitations greater than 0.013494
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 30.0449 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4575 %
Double Excitation Contribution (+/-): 0.1379 % / 0.4046 %
||T1||/||T2|| : 13.5401
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 | | 0.701580 |
| 3 7 | 1 1 | 35 | | -0.701580 |
+-----------------------------------------------------------------------------+
| 3 6 7 6 | 2 1 1 1 | 36 32 | (-) 1152 | -0.016825 |
| 3 7 7 7 | 2 1 1 1 | 36 34 | (-) 1224 | 0.016825 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9925
Printed all single excitations greater than 0.199457
Printed all double excitations greater than 0.014731
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 35.4835 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1730 %
Double Excitation Contribution (+/-): 0.2460 % / 0.5810 %
||T1||/||T2|| : 10.9507
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 | | 0.974168 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 446 | 0.018749 |
| 5 1 1 1 | 1 4 3 3 | 13 14 | (-) 481 | -0.020524 |
| 6 1 2 1 | 2 3 1 3 | 20 13 | (+) 452 | 0.018631 |
| 6 1 2 1 | 2 3 1 3 | 20 13 | (-) 452 | -0.019478 |
| 7 1 3 1 | 2 3 1 3 | 22 13 | (+) 454 | 0.018631 |
| 7 1 3 1 | 2 3 1 3 | 22 13 | (-) 454 | -0.019478 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9753
Printed all single excitations greater than 0.199171
Printed all double excitations greater than 0.018188
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= 1.104132
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.052590 28.642418
2 1.104085 30.043673
Converged root to diff. 0.000047 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -197.152572450413231
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 28.6424 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5458 %
Double Excitation Contribution (+/-): 0.1321 % / 0.3222 %
||T1||/||T2|| : 14.8038
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 | | 0.693478 |
| 3 7 | 1 1 | 35 | | 0.693478 |
+-----------------------------------------------------------------------------+
| 3 6 7 6 | 2 1 1 1 | 36 32 | (-) 1152 | -0.015876 |
| 3 7 7 7 | 2 1 1 1 | 36 34 | (-) 1224 | -0.015876 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.199545
Printed all double excitations greater than 0.013479
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 30.0437 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4587 %
Double Excitation Contribution (+/-): 0.1375 % / 0.4038 %
||T1||/||T2|| : 13.5551
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 | | 0.701589 |
| 3 7 | 1 1 | 35 | | -0.701589 |
+-----------------------------------------------------------------------------+
| 3 6 7 6 | 2 1 1 1 | 36 32 | (-) 1152 | -0.016797 |
| 3 7 7 7 | 2 1 1 1 | 36 34 | (-) 1224 | 0.016797 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9925
Printed all single excitations greater than 0.199458
Printed all double excitations greater than 0.014715
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.052590
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.052563 28.641696
Converged root to diff. 0.000027 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -197.204094170651643
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 28.6417 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5458 %
Double Excitation Contribution (+/-): 0.1321 % / 0.3222 %
||T1||/||T2|| : 14.8038
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 | | 0.693478 |
| 3 7 | 1 1 | 35 | | 0.693478 |
+-----------------------------------------------------------------------------+
| 3 6 7 6 | 2 1 1 1 | 36 32 | (-) 1152 | -0.015876 |
| 3 7 7 7 | 2 1 1 1 | 36 34 | (-) 1224 | -0.015876 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.199545
Printed all double excitations greater than 0.013479
*******************************************************************************
--------------------------
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= 1.469589
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.1090542457 30.1789011881
2 1.3718677051 37.3304192082
3 1.4744677801 40.1223092685
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -197.147602902329680
@@ 6 2 -196.884789442898779
@@ 6 3 -196.782189367916857
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 30.1789 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3153 %
Double Excitation Contribution : 2.6847 %
||T1||/||T2|| : 6.0206
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 | | 0.976753 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 5 3 1 1 | 5 9 | 293 | -0.034318 |
| 1 5 5 6 | 4 2 1 1 | 26 18 | 638 | -0.033321 |
| 1 5 5 6 | 1 5 1 1 | 23 21 | 743 | -0.041502 |
| 2 5 6 6 | 1 5 1 1 | 33 21 | 753 | -0.036907 |
| 6 5 1 5 | 2 3 3 2 | 6 28 | 1455 | 0.055482 |
| 5 5 2 5 | 2 3 1 2 | 8 28 | 1457 | 0.039201 |
| 8 5 3 5 | 1 2 1 2 | 13 27 | 1439 | -0.035133 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9825
Printed all single excitations greater than 0.197297
Printed all double excitations greater than 0.032770
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 37.3304 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5094 %
Double Excitation Contribution : 2.4906 %
||T1||/||T2|| : 6.2571
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 | | 0.957113 |
| 5 2 | 1 1 | 7 | | 0.223308 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 5 3 1 1 | 5 9 | 293 | -0.034188 |
| 1 1 5 2 | 2 3 2 1 | 29 9 | 317 | 0.035896 |
| 1 5 5 6 | 2 5 1 1 | 24 21 | 744 | -0.037282 |
| 1 5 6 5 | 1 4 1 2 | 18 29 | 1490 | 0.043354 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9857
Printed all single excitations greater than 0.197494
Printed all double excitations greater than 0.031563
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 40.1223 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5890 %
Double Excitation Contribution : 5.4110 %
||T1||/||T2|| : 4.1810
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 | | -0.202322 |
| 5 2 | 1 1 | 7 | | 0.933084 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 1 3 2 1 | 28 9 | 316 | -0.062307 |
| 2 5 6 6 | 1 5 1 1 | 33 21 | 753 | -0.109171 |
| 5 8 1 7 | 1 1 2 1 | 7 23 | 799 | -0.069170 |
| 6 1 1 1 | 2 1 3 3 | 6 11 | 1064 | -0.061012 |
| 5 1 2 1 | 6 1 1 3 | 12 11 | 1070 | 0.059145 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9692
Printed all single excitations greater than 0.194514
Printed all double excitations greater than 0.046523
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= 1.474468
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.109058 30.179010
2 1.371870 37.330492
3 1.474475 40.122502
Converged root to diff. -0.000007 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -196.782182271822535
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 30.1790 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3153 %
Double Excitation Contribution : 2.6847 %
||T1||/||T2|| : 6.0206
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 | | 0.976753 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 5 3 1 1 | 5 9 | 293 | -0.034318 |
| 1 5 5 6 | 4 2 1 1 | 26 18 | 638 | -0.033321 |
| 1 5 5 6 | 1 5 1 1 | 23 21 | 743 | -0.041502 |
| 2 5 6 6 | 1 5 1 1 | 33 21 | 753 | -0.036908 |
| 6 5 1 5 | 2 3 3 2 | 6 28 | 1455 | 0.055482 |
| 5 5 2 5 | 2 3 1 2 | 8 28 | 1457 | 0.039201 |
| 8 5 3 5 | 1 2 1 2 | 13 27 | 1439 | -0.035133 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9825
Printed all single excitations greater than 0.197297
Printed all double excitations greater than 0.032770
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 37.3305 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5094 %
Double Excitation Contribution : 2.4906 %
||T1||/||T2|| : 6.2570
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 | | 0.957114 |
| 5 2 | 1 1 | 7 | | 0.223301 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 5 3 1 1 | 5 9 | 293 | -0.034189 |
| 1 1 5 2 | 2 3 2 1 | 29 9 | 317 | 0.035896 |
| 1 5 5 6 | 2 5 1 1 | 24 21 | 744 | -0.037282 |
| 1 5 6 5 | 1 4 1 2 | 18 29 | 1490 | 0.043354 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9857
Printed all single excitations greater than 0.197494
Printed all double excitations greater than 0.031563
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 40.1225 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5890 %
Double Excitation Contribution : 5.4110 %
||T1||/||T2|| : 4.1810
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 | | -0.202321 |
| 5 2 | 1 1 | 7 | | 0.933084 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 1 3 2 1 | 28 9 | 316 | -0.062307 |
| 2 5 6 6 | 1 5 1 1 | 33 21 | 753 | -0.109170 |
| 5 8 1 7 | 1 1 2 1 | 7 23 | 799 | -0.069170 |
| 6 1 1 1 | 2 1 3 3 | 6 11 | 1064 | -0.061012 |
| 5 1 2 1 | 6 1 1 3 | 12 11 | 1070 | 0.059145 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9692
Printed all single excitations greater than 0.194514
Printed all double excitations greater than 0.046523
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= 1.371870
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.108986 30.177055
2 1.371831 37.329421
Converged root to diff. 0.000039 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -196.884826124830369
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 30.1771 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3207 %
Double Excitation Contribution : 2.6793 %
||T1||/||T2|| : 6.0269
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 | | 0.976781 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 5 3 1 1 | 5 9 | 293 | -0.034217 |
| 1 5 5 6 | 4 2 1 1 | 26 18 | 638 | -0.033270 |
| 1 5 5 6 | 1 5 1 1 | 23 21 | 743 | -0.041458 |
| 2 5 6 6 | 1 5 1 1 | 33 21 | 753 | -0.036816 |
| 6 5 1 5 | 2 3 3 2 | 6 28 | 1455 | 0.055425 |
| 5 5 2 5 | 2 3 1 2 | 8 28 | 1457 | 0.039147 |
| 8 5 3 5 | 1 2 1 2 | 13 27 | 1439 | -0.035100 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9825
Printed all single excitations greater than 0.197303
Printed all double excitations greater than 0.032737
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 37.3294 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5137 %
Double Excitation Contribution : 2.4863 %
||T1||/||T2|| : 6.2627
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 | | 0.957133 |
| 5 2 | 1 1 | 7 | | 0.223329 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 5 3 1 1 | 5 9 | 293 | -0.034070 |
| 1 1 5 2 | 2 3 2 1 | 29 9 | 317 | 0.035869 |
| 1 5 5 6 | 2 5 1 1 | 24 21 | 744 | -0.037247 |
| 1 5 6 5 | 1 4 1 2 | 18 29 | 1490 | 0.043307 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9857
Printed all single excitations greater than 0.197498
Printed all double excitations greater than 0.031536
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.108986
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.108821 30.172562
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.108821
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.108821 30.172559
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 -197.147835969880788
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 30.1726 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3344 %
Double Excitation Contribution : 2.6656 %
||T1||/||T2|| : 6.0427
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 | | 0.976855 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 5 3 1 1 | 5 9 | 293 | -0.033938 |
| 1 5 5 6 | 4 2 1 1 | 26 18 | 638 | -0.033154 |
| 1 5 5 6 | 1 5 1 1 | 23 21 | 743 | -0.041353 |
| 2 5 6 6 | 1 5 1 1 | 33 21 | 753 | -0.036554 |
| 6 5 1 5 | 2 3 3 2 | 6 28 | 1455 | 0.055300 |
| 5 5 2 5 | 2 3 1 2 | 8 28 | 1457 | 0.039024 |
| 8 5 3 5 | 1 2 1 2 | 13 27 | 1439 | -0.035025 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9825
Printed all single excitations greater than 0.197316
Printed all double excitations greater than 0.032654
*******************************************************************************
--------------------------
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= 1.439557
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.1013652053 29.9696717562
2 1.3115551427 35.6892309013
3 1.4442287051 39.2994621820
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -197.155291942706725
@@ 6 2 -196.945102005254228
@@ 6 3 -196.812428442863620
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 29.9697 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3194 %
Double Excitation Contribution (+/-): 0.1439 % / 0.5367 %
||T1||/||T2|| : 12.0802
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 | | 0.986931 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 5 3 1 1 | 5 9 | (-) 293 | -0.017430 |
| 6 5 1 5 | 2 3 3 2 | 6 28 | (-) 1455 | -0.024027 |
| 5 5 2 5 | 2 3 1 2 | 8 28 | (-) 1457 | -0.020135 |
| 8 5 3 5 | 1 2 1 2 | 13 27 | (-) 1439 | 0.018605 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9878
Printed all single excitations greater than 0.199318
Printed all double excitations greater than 0.016500
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 35.6892 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2396 %
Double Excitation Contribution (+/-): 0.1963 % / 0.5641 %
||T1||/||T2|| : 11.4244
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 | | 0.924991 |
| 5 2 | 1 1 | 7 | | 0.342671 |
+-----------------------------------------------------------------------------+
| 2 5 6 6 | 1 5 1 1 | 33 21 | (-) 753 | -0.020434 |
| 1 5 6 5 | 1 4 1 2 | 18 29 | (-) 1490 | -0.019586 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9868
Printed all single excitations greater than 0.199238
Printed all double excitations greater than 0.017440
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 39.2995 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4486 %
Double Excitation Contribution (+/-): 0.3352 % / 1.2162 %
||T1||/||T2|| : 7.9659
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 | | -0.335127 |
| 5 2 | 1 1 | 7 | | 0.900894 |
| 5 2 | 2 1 | 8 | | -0.202408 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 6 3 1 1 | 6 9 | (+) 294 | 0.027556 |
| 1 1 5 2 | 1 3 2 1 | 28 9 | (-) 316 | -0.034017 |
| 2 5 6 6 | 1 5 1 1 | 33 21 | (-) 753 | -0.047100 |
| 5 8 1 7 | 1 1 2 1 | 7 23 | (-) 799 | -0.034453 |
| 5 1 2 1 | 6 1 1 3 | 12 11 | (-) 1070 | -0.025543 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.198442
Printed all double excitations greater than 0.024911
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= 1.444229
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.101371 29.969819
2 1.311559 35.689345
3 1.444239 39.299752
Converged root to diff. -0.000011 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -196.812417784077184
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 29.9698 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3194 %
Double Excitation Contribution (+/-): 0.1439 % / 0.5367 %
||T1||/||T2|| : 12.0802
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 | | 0.986931 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 5 3 1 1 | 5 9 | (-) 293 | -0.017430 |
| 6 5 1 5 | 2 3 3 2 | 6 28 | (-) 1455 | -0.024027 |
| 5 5 2 5 | 2 3 1 2 | 8 28 | (-) 1457 | -0.020135 |
| 8 5 3 5 | 1 2 1 2 | 13 27 | (-) 1439 | 0.018605 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9878
Printed all single excitations greater than 0.199318
Printed all double excitations greater than 0.016500
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 35.6893 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2396 %
Double Excitation Contribution (+/-): 0.1963 % / 0.5640 %
||T1||/||T2|| : 11.4244
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 | | 0.924994 |
| 5 2 | 1 1 | 7 | | 0.342662 |
+-----------------------------------------------------------------------------+
| 2 5 6 6 | 1 5 1 1 | 33 21 | (-) 753 | -0.020434 |
| 1 5 6 5 | 1 4 1 2 | 18 29 | (-) 1490 | -0.019587 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9868
Printed all single excitations greater than 0.199238
Printed all double excitations greater than 0.017440
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 39.2998 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4486 %
Double Excitation Contribution (+/-): 0.3352 % / 1.2162 %
||T1||/||T2|| : 7.9659
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 | | -0.335119 |
| 5 2 | 1 1 | 7 | | 0.900897 |
| 5 2 | 2 1 | 8 | | -0.202408 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 6 3 1 1 | 6 9 | (+) 294 | 0.027556 |
| 1 1 5 2 | 1 3 2 1 | 28 9 | (-) 316 | -0.034017 |
| 2 5 6 6 | 1 5 1 1 | 33 21 | (-) 753 | -0.047100 |
| 5 8 1 7 | 1 1 2 1 | 7 23 | (-) 799 | -0.034453 |
| 5 1 2 1 | 6 1 1 3 | 12 11 | (-) 1070 | -0.025544 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.198442
Printed all double excitations greater than 0.024911
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= 1.311559
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.101273 29.967153
2 1.311500 35.687721
Converged root to diff. 0.000060 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -196.945157485216811
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 29.9672 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3209 %
Double Excitation Contribution (+/-): 0.1436 % / 0.5355 %
||T1||/||T2|| : 12.0935
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 | | 0.986939 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 5 3 1 1 | 5 9 | (-) 293 | -0.017372 |
| 6 5 1 5 | 2 3 3 2 | 6 28 | (-) 1455 | -0.023995 |
| 5 5 2 5 | 2 3 1 2 | 8 28 | (-) 1457 | -0.020107 |
| 8 5 3 5 | 1 2 1 2 | 13 27 | (-) 1439 | 0.018588 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9878
Printed all single excitations greater than 0.199320
Printed all double excitations greater than 0.016482
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 35.6877 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2418 %
Double Excitation Contribution (+/-): 0.1957 % / 0.5624 %
||T1||/||T2|| : 11.4411
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 | | 0.924983 |
| 5 2 | 1 1 | 7 | | 0.342732 |
+-----------------------------------------------------------------------------+
| 2 5 6 6 | 1 5 1 1 | 33 21 | (-) 753 | -0.020363 |
| 1 5 6 5 | 1 4 1 2 | 18 29 | (-) 1490 | -0.019556 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9868
Printed all single excitations greater than 0.199240
Printed all double excitations greater than 0.017414
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.101273
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.101126 29.963174
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.101126
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.101126 29.963170
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 -197.155530887265002
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 29.9632 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3235 %
Double Excitation Contribution (+/-): 0.1432 % / 0.5333 %
||T1||/||T2|| : 12.1173
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 | | 0.986952 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 5 3 1 1 | 5 9 | (-) 293 | -0.017234 |
| 6 5 1 5 | 2 3 3 2 | 6 28 | (-) 1455 | -0.023932 |
| 5 5 2 5 | 2 3 1 2 | 8 28 | (-) 1457 | -0.020054 |
| 8 5 3 5 | 1 2 1 2 | 13 27 | (-) 1439 | 0.018556 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9878
Printed all single excitations greater than 0.199322
Printed all double excitations greater than 0.016449
*******************************************************************************
--------------------------
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= 1.469589
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.1090542457 30.1789011881
2 1.3718677051 37.3304192082
3 1.4744677801 40.1223092685
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -197.147602902329680
@@ 7 2 -196.884789442898779
@@ 7 3 -196.782189367916857
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 30.1789 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3153 %
Double Excitation Contribution : 2.6847 %
||T1||/||T2|| : 6.0206
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 | | 0.976753 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 2 1 1 | 6 9 | 294 | -0.034318 |
| 5 5 1 7 | 2 6 2 1 | 8 23 | 800 | -0.036907 |
| 1 5 5 7 | 5 1 1 1 | 27 18 | 639 | -0.033321 |
| 2 5 6 7 | 2 5 1 1 | 34 22 | 790 | -0.041502 |
| 7 5 1 5 | 2 4 2 2 | 4 29 | 1775 | -0.035133 |
| 4 5 6 5 | 1 4 1 2 | 18 29 | 1789 | 0.039201 |
| 1 5 7 5 | 2 4 1 2 | 20 29 | 1791 | 0.055482 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9825
Printed all single excitations greater than 0.197297
Printed all double excitations greater than 0.032770
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 37.3304 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5094 %
Double Excitation Contribution : 2.4906 %
||T1||/||T2|| : 6.2571
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 | | 0.957113 |
| 5 3 | 1 1 | 8 | | 0.223308 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 2 1 1 | 6 9 | 294 | -0.034188 |
| 1 1 5 3 | 3 2 2 1 | 30 9 | 318 | 0.035896 |
| 3 5 7 7 | 1 5 1 1 | 35 22 | 791 | -0.037282 |
| 5 5 3 5 | 2 6 1 2 | 9 31 | 1826 | 0.043354 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9857
Printed all single excitations greater than 0.197494
Printed all double excitations greater than 0.031563
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 40.1223 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5890 %
Double Excitation Contribution : 5.4110 %
||T1||/||T2|| : 4.1810
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 | | -0.202322 |
| 5 3 | 1 1 | 8 | | 0.933084 |
+-----------------------------------------------------------------------------+
| 1 1 5 3 | 2 2 2 1 | 29 9 | 317 | -0.062307 |
| 5 5 1 7 | 2 6 2 1 | 8 23 | 800 | -0.109171 |
| 2 5 6 7 | 2 4 1 1 | 34 21 | 754 | -0.069170 |
| 7 1 1 1 | 1 3 2 3 | 3 13 | 1406 | 0.059145 |
| 4 1 6 1 | 1 2 1 3 | 18 12 | 1398 | -0.061012 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9692
Printed all single excitations greater than 0.194514
Printed all double excitations greater than 0.046523
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= 1.474468
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.109058 30.179010
2 1.371870 37.330492
3 1.474475 40.122502
Converged root to diff. -0.000007 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -196.782182271822535
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 30.1790 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3153 %
Double Excitation Contribution : 2.6847 %
||T1||/||T2|| : 6.0206
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 | | 0.976753 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 2 1 1 | 6 9 | 294 | -0.034318 |
| 5 5 1 7 | 2 6 2 1 | 8 23 | 800 | -0.036908 |
| 1 5 5 7 | 5 1 1 1 | 27 18 | 639 | -0.033321 |
| 2 5 6 7 | 2 5 1 1 | 34 22 | 790 | -0.041502 |
| 7 5 1 5 | 2 4 2 2 | 4 29 | 1775 | -0.035133 |
| 4 5 6 5 | 1 4 1 2 | 18 29 | 1789 | 0.039201 |
| 1 5 7 5 | 2 4 1 2 | 20 29 | 1791 | 0.055482 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9825
Printed all single excitations greater than 0.197297
Printed all double excitations greater than 0.032770
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 37.3305 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5094 %
Double Excitation Contribution : 2.4906 %
||T1||/||T2|| : 6.2570
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 | | 0.957114 |
| 5 3 | 1 1 | 8 | | 0.223301 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 2 1 1 | 6 9 | 294 | -0.034189 |
| 1 1 5 3 | 3 2 2 1 | 30 9 | 318 | 0.035896 |
| 3 5 7 7 | 1 5 1 1 | 35 22 | 791 | -0.037282 |
| 5 5 3 5 | 2 6 1 2 | 9 31 | 1826 | 0.043354 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9857
Printed all single excitations greater than 0.197494
Printed all double excitations greater than 0.031563
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 40.1225 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5890 %
Double Excitation Contribution : 5.4110 %
||T1||/||T2|| : 4.1810
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 | | -0.202321 |
| 5 3 | 1 1 | 8 | | 0.933084 |
+-----------------------------------------------------------------------------+
| 1 1 5 3 | 2 2 2 1 | 29 9 | 317 | -0.062307 |
| 5 5 1 7 | 2 6 2 1 | 8 23 | 800 | -0.109170 |
| 2 5 6 7 | 2 4 1 1 | 34 21 | 754 | -0.069170 |
| 7 1 1 1 | 1 3 2 3 | 3 13 | 1406 | 0.059145 |
| 4 1 6 1 | 1 2 1 3 | 18 12 | 1398 | -0.061012 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9692
Printed all single excitations greater than 0.194514
Printed all double excitations greater than 0.046523
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= 1.371870
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.108986 30.177055
2 1.371831 37.329421
Converged root to diff. 0.000039 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -196.884826124830369
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 30.1771 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3207 %
Double Excitation Contribution : 2.6793 %
||T1||/||T2|| : 6.0269
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 | | 0.976781 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 2 1 1 | 6 9 | 294 | -0.034217 |
| 5 5 1 7 | 2 6 2 1 | 8 23 | 800 | -0.036816 |
| 1 5 5 7 | 5 1 1 1 | 27 18 | 639 | -0.033270 |
| 2 5 6 7 | 2 5 1 1 | 34 22 | 790 | -0.041458 |
| 7 5 1 5 | 2 4 2 2 | 4 29 | 1775 | -0.035100 |
| 4 5 6 5 | 1 4 1 2 | 18 29 | 1789 | 0.039147 |
| 1 5 7 5 | 2 4 1 2 | 20 29 | 1791 | 0.055425 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9825
Printed all single excitations greater than 0.197303
Printed all double excitations greater than 0.032737
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 37.3294 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5137 %
Double Excitation Contribution : 2.4863 %
||T1||/||T2|| : 6.2627
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 | | 0.957133 |
| 5 3 | 1 1 | 8 | | 0.223329 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 2 1 1 | 6 9 | 294 | -0.034070 |
| 1 1 5 3 | 3 2 2 1 | 30 9 | 318 | 0.035869 |
| 3 5 7 7 | 1 5 1 1 | 35 22 | 791 | -0.037247 |
| 5 5 3 5 | 2 6 1 2 | 9 31 | 1826 | 0.043307 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9857
Printed all single excitations greater than 0.197498
Printed all double excitations greater than 0.031536
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.108986
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.108821 30.172562
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.108821
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.108821 30.172559
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 -197.147835969880816
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 30.1726 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3344 %
Double Excitation Contribution : 2.6656 %
||T1||/||T2|| : 6.0427
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 | | 0.976855 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 2 1 1 | 6 9 | 294 | -0.033938 |
| 5 5 1 7 | 2 6 2 1 | 8 23 | 800 | -0.036554 |
| 1 5 5 7 | 5 1 1 1 | 27 18 | 639 | -0.033154 |
| 2 5 6 7 | 2 5 1 1 | 34 22 | 790 | -0.041353 |
| 7 5 1 5 | 2 4 2 2 | 4 29 | 1775 | -0.035025 |
| 4 5 6 5 | 1 4 1 2 | 18 29 | 1789 | 0.039024 |
| 1 5 7 5 | 2 4 1 2 | 20 29 | 1791 | 0.055300 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9825
Printed all single excitations greater than 0.197316
Printed all double excitations greater than 0.032654
*******************************************************************************
--------------------------
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= 1.439557
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.1013652053 29.9696717562
2 1.3115551427 35.6892309013
3 1.4442287051 39.2994621820
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -197.155291942706725
@@ 7 2 -196.945102005254228
@@ 7 3 -196.812428442863620
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 29.9697 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3194 %
Double Excitation Contribution (+/-): 0.1439 % / 0.5367 %
||T1||/||T2|| : 12.0802
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 | | 0.986931 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 2 1 1 | 6 9 | (-) 294 | -0.017430 |
| 7 5 1 5 | 2 4 2 2 | 4 29 | (-) 1775 | 0.018605 |
| 4 5 6 5 | 1 4 1 2 | 18 29 | (-) 1789 | -0.020135 |
| 1 5 7 5 | 2 4 1 2 | 20 29 | (-) 1791 | -0.024027 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9878
Printed all single excitations greater than 0.199318
Printed all double excitations greater than 0.016500
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 35.6892 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2396 %
Double Excitation Contribution (+/-): 0.1963 % / 0.5641 %
||T1||/||T2|| : 11.4244
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 | | 0.924991 |
| 5 3 | 1 1 | 8 | | 0.342671 |
+-----------------------------------------------------------------------------+
| 5 5 1 7 | 2 6 2 1 | 8 23 | (-) 800 | -0.020434 |
| 5 5 3 5 | 2 6 1 2 | 9 31 | (-) 1826 | -0.019586 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9868
Printed all single excitations greater than 0.199238
Printed all double excitations greater than 0.017440
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 39.2995 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4486 %
Double Excitation Contribution (+/-): 0.3352 % / 1.2162 %
||T1||/||T2|| : 7.9659
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 | | -0.335127 |
| 5 3 | 1 1 | 8 | | 0.900894 |
| 5 3 | 2 1 | 9 | | -0.202408 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 1 2 2 1 | 7 9 | (+) 295 | 0.027556 |
| 1 1 5 3 | 2 2 2 1 | 29 9 | (-) 317 | -0.034017 |
| 5 5 1 7 | 2 6 2 1 | 8 23 | (-) 800 | -0.047100 |
| 2 5 6 7 | 2 4 1 1 | 34 21 | (-) 754 | -0.034453 |
| 7 1 1 1 | 1 3 2 3 | 3 13 | (-) 1406 | -0.025543 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.198442
Printed all double excitations greater than 0.024911
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= 1.444229
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.101371 29.969819
2 1.311559 35.689345
3 1.444239 39.299752
Converged root to diff. -0.000011 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -196.812417784077184
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 29.9698 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3194 %
Double Excitation Contribution (+/-): 0.1439 % / 0.5367 %
||T1||/||T2|| : 12.0802
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 | | 0.986931 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 2 1 1 | 6 9 | (-) 294 | -0.017430 |
| 7 5 1 5 | 2 4 2 2 | 4 29 | (-) 1775 | 0.018605 |
| 4 5 6 5 | 1 4 1 2 | 18 29 | (-) 1789 | -0.020135 |
| 1 5 7 5 | 2 4 1 2 | 20 29 | (-) 1791 | -0.024027 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9878
Printed all single excitations greater than 0.199318
Printed all double excitations greater than 0.016500
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 35.6893 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2396 %
Double Excitation Contribution (+/-): 0.1963 % / 0.5640 %
||T1||/||T2|| : 11.4244
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 | | 0.924994 |
| 5 3 | 1 1 | 8 | | 0.342662 |
+-----------------------------------------------------------------------------+
| 5 5 1 7 | 2 6 2 1 | 8 23 | (-) 800 | -0.020434 |
| 5 5 3 5 | 2 6 1 2 | 9 31 | (-) 1826 | -0.019587 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9868
Printed all single excitations greater than 0.199238
Printed all double excitations greater than 0.017440
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 39.2998 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4486 %
Double Excitation Contribution (+/-): 0.3352 % / 1.2162 %
||T1||/||T2|| : 7.9659
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 | | -0.335119 |
| 5 3 | 1 1 | 8 | | 0.900897 |
| 5 3 | 2 1 | 9 | | -0.202408 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 1 2 2 1 | 7 9 | (+) 295 | 0.027556 |
| 1 1 5 3 | 2 2 2 1 | 29 9 | (-) 317 | -0.034017 |
| 5 5 1 7 | 2 6 2 1 | 8 23 | (-) 800 | -0.047100 |
| 2 5 6 7 | 2 4 1 1 | 34 21 | (-) 754 | -0.034453 |
| 7 1 1 1 | 1 3 2 3 | 3 13 | (-) 1406 | -0.025544 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.198442
Printed all double excitations greater than 0.024911
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= 1.311559
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.101273 29.967153
2 1.311500 35.687721
Converged root to diff. 0.000060 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -196.945157485216811
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 29.9672 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3209 %
Double Excitation Contribution (+/-): 0.1436 % / 0.5355 %
||T1||/||T2|| : 12.0935
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 | | 0.986939 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 2 1 1 | 6 9 | (-) 294 | -0.017372 |
| 7 5 1 5 | 2 4 2 2 | 4 29 | (-) 1775 | 0.018588 |
| 4 5 6 5 | 1 4 1 2 | 18 29 | (-) 1789 | -0.020107 |
| 1 5 7 5 | 2 4 1 2 | 20 29 | (-) 1791 | -0.023995 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9878
Printed all single excitations greater than 0.199320
Printed all double excitations greater than 0.016482
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 35.6877 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2418 %
Double Excitation Contribution (+/-): 0.1957 % / 0.5624 %
||T1||/||T2|| : 11.4411
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 | | 0.924983 |
| 5 3 | 1 1 | 8 | | 0.342732 |
+-----------------------------------------------------------------------------+
| 5 5 1 7 | 2 6 2 1 | 8 23 | (-) 800 | -0.020363 |
| 5 5 3 5 | 2 6 1 2 | 9 31 | (-) 1826 | -0.019556 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9868
Printed all single excitations greater than 0.199240
Printed all double excitations greater than 0.017414
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.101273
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.101126 29.963174
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.101126
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.101126 29.963170
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 -197.155530887265002
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 29.9632 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3235 %
Double Excitation Contribution (+/-): 0.1432 % / 0.5333 %
||T1||/||T2|| : 12.1173
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 | | 0.986952 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 2 1 1 | 6 9 | (-) 294 | -0.017234 |
| 7 5 1 5 | 2 4 2 2 | 4 29 | (-) 1775 | 0.018556 |
| 4 5 6 5 | 1 4 1 2 | 18 29 | (-) 1789 | -0.020054 |
| 1 5 7 5 | 2 4 1 2 | 20 29 | (-) 1791 | -0.023932 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9878
Printed all single excitations greater than 0.199322
Printed all double excitations greater than 0.016449
*******************************************************************************
--------------------------
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= 2.062290
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.1402658522 31.0282122058
2 1.1425901847 31.0914605100
3 1.9221723030 52.3049690543
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -197.116391295778840
@@ 8 2 -197.114066963293851
@@ 8 3 -196.334484844994932
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 31.0282 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2191 %
Double Excitation Contribution : 1.7809 %
||T1||/||T2|| : 7.4265
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 | | 0.698799 |
| 3 6 | 1 1 | 10 | | -0.698799 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 4 1 2 3 | 10 3 | 82 | 0.011653 |
| 5 4 1 1 | 6 1 2 3 | 12 3 | 84 | -0.011653 |
| 5 4 1 1 | 4 1 3 3 | 16 3 | 88 | 0.007310 |
| 5 4 1 1 | 6 1 3 3 | 18 3 | 90 | -0.007310 |
| 1 4 5 1 | 1 1 1 3 | 23 3 | 95 | -0.013079 |
| 1 4 5 1 | 3 1 1 3 | 25 3 | 97 | 0.013079 |
| 1 4 5 1 | 2 1 2 3 | 29 3 | 101 | -0.009251 |
| 1 4 5 1 | 4 1 2 3 | 31 3 | 103 | 0.009251 |
| 3 4 7 1 | 2 1 1 3 | 36 3 | 108 | -0.008075 |
| 5 3 1 2 | 2 1 1 1 | 2 4 | 110 | 0.008075 |
| 7 3 3 2 | 2 2 1 1 | 22 5 | 166 | -0.007936 |
| 1 3 5 2 | 2 2 1 1 | 24 5 | 168 | 0.007936 |
| 1 3 5 2 | 2 2 2 1 | 29 5 | 173 | 0.021562 |
| 1 3 5 2 | 4 2 2 1 | 31 5 | 175 | -0.021562 |
| 3 3 7 2 | 1 2 1 1 | 35 5 | 179 | 0.015372 |
| 5 2 1 3 | 1 1 1 1 | 1 6 | 181 | -0.015372 |
| 7 2 3 3 | 2 2 1 1 | 22 7 | 238 | -0.016949 |
| 1 2 5 3 | 2 2 1 1 | 24 7 | 240 | 0.013060 |
| 1 2 5 3 | 1 2 2 1 | 28 7 | 244 | -0.006371 |
| 1 2 5 3 | 3 2 2 1 | 30 7 | 246 | 0.007830 |
| 5 8 1 5 | 6 1 2 1 | 12 8 | 264 | -0.013060 |
| 5 8 1 5 | 2 1 3 1 | 14 8 | 266 | 0.016949 |
| 5 8 1 5 | 6 1 3 1 | 18 8 | 270 | -0.007830 |
| 6 8 2 5 | 2 1 1 1 | 20 8 | 272 | 0.006371 |
| 5 7 1 6 | 2 2 2 1 | 8 11 | 368 | 0.013767 |
| 5 7 1 6 | 4 2 2 1 | 10 11 | 370 | -0.013767 |
| 5 7 1 6 | 2 2 3 1 | 14 11 | 374 | 0.006703 |
| 5 7 1 6 | 4 2 3 1 | 16 11 | 376 | -0.006703 |
| 5 6 1 7 | 1 2 1 1 | 1 13 | 433 | -0.014904 |
| 5 6 1 7 | 3 2 1 1 | 3 13 | 435 | 0.011983 |
| 5 6 1 7 | 1 2 2 1 | 7 13 | 439 | -0.008917 |
| 5 6 1 7 | 3 2 2 1 | 9 13 | 441 | 0.010664 |
| 5 6 1 7 | 6 2 2 1 | 12 13 | 444 | -0.006925 |
| 5 6 1 7 | 2 2 3 1 | 14 13 | 446 | 0.018155 |
| 5 6 1 7 | 4 2 3 1 | 16 13 | 448 | -0.020675 |
| 6 6 2 7 | 1 2 1 1 | 19 13 | 451 | -0.007855 |
| 7 6 3 7 | 2 1 1 1 | 22 12 | 418 | 0.006925 |
| 7 6 3 7 | 2 2 1 1 | 22 13 | 454 | -0.011422 |
| 1 6 5 7 | 2 1 1 1 | 24 12 | 420 | 0.020675 |
| 1 6 5 7 | 4 1 1 1 | 26 12 | 422 | -0.018155 |
| 1 6 5 7 | 2 1 2 1 | 29 12 | 425 | 0.007855 |
| 1 6 5 7 | 3 1 2 1 | 30 12 | 426 | 0.011422 |
| 1 6 5 7 | 5 2 1 1 | 27 13 | 459 | -0.011983 |
| 1 6 5 7 | 2 2 2 1 | 29 13 | 461 | 0.014904 |
| 2 6 6 7 | 1 2 1 1 | 33 13 | 465 | -0.010664 |
| 3 6 7 7 | 1 2 1 1 | 35 13 | 467 | 0.008917 |
| 6 4 1 2 | 1 1 2 1 | 3 7 | 609 | 0.005458 |
| 6 7 1 5 | 2 2 3 2 | 6 16 | 819 | 0.011239 |
| 5 7 2 5 | 1 2 1 2 | 7 16 | 820 | 0.009896 |
| 5 7 2 5 | 2 2 1 2 | 8 16 | 821 | -0.006223 |
| 5 7 2 5 | 4 2 1 2 | 10 16 | 823 | 0.009896 |
| 2 7 5 5 | 2 2 2 2 | 17 16 | 830 | 0.011431 |
| 1 7 6 5 | 1 2 1 2 | 18 16 | 831 | -0.011684 |
| 1 7 6 5 | 4 2 1 2 | 21 16 | 834 | 0.011431 |
| 6 8 1 6 | 1 1 3 1 | 5 17 | 841 | -0.007777 |
| 6 5 1 7 | 1 2 3 1 | 5 19 | 887 | 0.009643 |
| 6 5 1 7 | 2 2 3 1 | 6 19 | 888 | 0.006973 |
| 6 5 1 7 | 1 3 2 1 | 3 20 | 908 | 0.007193 |
| 6 5 1 7 | 1 3 3 1 | 5 20 | 910 | 0.006884 |
| 6 5 1 7 | 1 6 2 1 | 3 23 | 977 | -0.007193 |
| 6 5 1 7 | 1 6 3 1 | 5 23 | 979 | -0.006884 |
| 5 5 2 7 | 2 1 1 1 | 8 18 | 867 | 0.007720 |
| 5 5 2 7 | 1 2 1 1 | 7 19 | 889 | 0.007864 |
| 5 5 2 7 | 2 2 1 1 | 8 19 | 890 | -0.008757 |
| 5 5 2 7 | 4 2 1 1 | 10 19 | 892 | 0.007864 |
| 2 5 5 7 | 2 2 2 1 | 17 19 | 899 | 0.008646 |
| 1 5 6 7 | 1 1 1 1 | 18 18 | 877 | 0.007653 |
| 1 5 6 7 | 2 1 1 1 | 19 18 | 878 | -0.006803 |
| 1 5 6 7 | 1 2 1 1 | 18 19 | 900 | -0.007406 |
| 1 5 6 7 | 2 2 1 1 | 19 19 | 901 | 0.007116 |
| 1 5 6 7 | 4 2 1 1 | 21 19 | 903 | 0.008646 |
| 1 5 6 7 | 1 3 1 1 | 18 20 | 923 | 0.005936 |
| 1 5 6 7 | 3 3 1 1 | 20 20 | 925 | -0.006844 |
| 1 5 6 7 | 1 6 1 1 | 18 23 | 992 | -0.005936 |
| 1 5 6 7 | 3 6 1 1 | 20 23 | 994 | 0.006844 |
| 7 1 1 2 | 1 2 2 1 | 3 8 | 1161 | -0.005458 |
| 7 6 1 5 | 2 2 3 2 | 6 16 | 1348 | -0.011239 |
| 8 6 2 5 | 1 2 1 2 | 7 16 | 1349 | 0.006223 |
| 5 6 3 5 | 2 2 1 2 | 9 16 | 1351 | 0.009896 |
| 5 6 3 5 | 5 2 1 2 | 12 16 | 1354 | -0.009896 |
| 3 6 5 5 | 2 2 2 2 | 17 16 | 1359 | 0.011684 |
| 1 6 7 5 | 2 2 1 2 | 20 16 | 1362 | 0.011431 |
| 1 6 7 5 | 5 2 1 2 | 23 16 | 1365 | -0.011431 |
| 7 5 1 6 | 1 1 3 1 | 5 17 | 1370 | 0.007777 |
| 7 5 1 6 | 1 2 2 1 | 3 18 | 1391 | 0.007193 |
| 7 5 1 6 | 1 2 3 1 | 5 18 | 1393 | 0.006884 |
| 7 5 1 6 | 1 4 3 1 | 5 20 | 1439 | -0.009643 |
| 7 5 1 6 | 2 4 3 1 | 6 20 | 1440 | -0.006973 |
| 7 5 1 6 | 1 5 2 1 | 3 21 | 1460 | 0.007193 |
| 7 5 1 6 | 1 5 3 1 | 5 21 | 1462 | 0.006884 |
| 8 5 2 6 | 1 3 1 1 | 7 19 | 1418 | -0.007720 |
| 8 5 2 6 | 1 4 1 1 | 7 20 | 1441 | 0.008757 |
| 5 5 3 6 | 2 4 1 1 | 9 20 | 1443 | 0.007864 |
| 5 5 3 6 | 5 4 1 1 | 12 20 | 1446 | -0.007864 |
| 3 5 5 6 | 2 2 2 1 | 17 18 | 1405 | 0.005936 |
| 3 5 5 6 | 2 3 2 1 | 17 19 | 1428 | -0.007653 |
| 3 5 5 6 | 2 4 2 1 | 17 20 | 1451 | 0.007406 |
| 3 5 5 6 | 2 5 2 1 | 17 21 | 1474 | 0.005936 |
| 4 5 6 6 | 1 3 1 1 | 18 19 | 1429 | 0.006803 |
| 4 5 6 6 | 1 4 1 1 | 18 20 | 1452 | -0.007116 |
| 1 5 7 6 | 1 2 1 1 | 19 18 | 1407 | -0.006844 |
| 1 5 7 6 | 2 4 1 1 | 20 20 | 1454 | 0.008646 |
| 1 5 7 6 | 5 4 1 1 | 23 20 | 1457 | -0.008646 |
| 1 5 7 6 | 1 5 1 1 | 19 21 | 1476 | -0.006844 |
| 8 5 1 5 | 1 1 2 2 | 2 26 | 1853 | 0.013711 |
| 8 5 1 5 | 1 2 3 2 | 3 27 | 1867 | 0.009598 |
| 8 5 1 5 | 1 6 3 2 | 3 31 | 1919 | 0.006925 |
| 7 5 2 5 | 1 2 1 2 | 4 27 | 1868 | 0.007106 |
| 7 5 2 5 | 2 2 1 2 | 5 27 | 1869 | -0.006169 |
| 6 5 3 5 | 1 1 1 2 | 6 26 | 1857 | 0.015835 |
| 6 5 3 5 | 1 2 1 2 | 6 27 | 1870 | 0.007855 |
| 6 5 3 5 | 2 6 1 2 | 7 31 | 1923 | -0.013711 |
| 4 5 5 5 | 1 1 1 2 | 8 26 | 1859 | 0.018355 |
| 4 5 5 5 | 1 2 2 2 | 9 27 | 1873 | -0.025568 |
| 3 5 6 5 | 2 6 1 1 | 11 25 | 1849 | 0.006925 |
| 3 5 6 5 | 2 2 1 2 | 11 27 | 1875 | -0.018360 |
| 3 5 6 5 | 2 6 1 2 | 11 31 | 1927 | -0.018355 |
| 2 5 7 5 | 2 6 1 2 | 13 31 | 1929 | -0.015835 |
| 8 6 1 6 | 1 2 1 1 | 1 33 | 1943 | 0.018360 |
| 8 6 1 6 | 1 2 3 1 | 3 33 | 1945 | 0.025568 |
| 4 6 5 6 | 1 1 1 1 | 8 32 | 1937 | -0.009598 |
| 4 6 5 6 | 1 1 2 1 | 9 32 | 1938 | -0.007106 |
| 3 6 6 6 | 1 1 1 1 | 10 32 | 1939 | 0.006169 |
| 3 6 6 6 | 2 1 1 1 | 11 32 | 1940 | 0.007855 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9960
Printed all single excitations greater than 0.198211
Printed all double excitations greater than 0.005338
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 31.0915 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1361 %
Double Excitation Contribution : 1.8639 %
||T1||/||T2|| : 7.2561
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 12 | | 0.698915 |
| 3 6 | 1 1 | 10 | | 0.698915 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 4 1 2 3 | 10 3 | 82 | -0.011634 |
| 5 4 1 1 | 6 1 2 3 | 12 3 | 84 | -0.011634 |
| 5 4 1 1 | 4 1 3 3 | 16 3 | 88 | -0.007532 |
| 5 4 1 1 | 6 1 3 3 | 18 3 | 90 | -0.007532 |
| 1 4 5 1 | 1 1 1 3 | 23 3 | 95 | 0.013000 |
| 1 4 5 1 | 3 1 1 3 | 25 3 | 97 | 0.013000 |
| 1 4 5 1 | 2 1 2 3 | 29 3 | 101 | 0.009555 |
| 1 4 5 1 | 4 1 2 3 | 31 3 | 103 | 0.009555 |
| 3 4 7 1 | 2 1 1 3 | 36 3 | 108 | 0.008115 |
| 5 3 1 2 | 2 1 1 1 | 2 4 | 110 | 0.008115 |
| 7 3 3 2 | 2 2 1 1 | 22 5 | 166 | 0.007972 |
| 1 3 5 2 | 2 2 1 1 | 24 5 | 168 | 0.007972 |
| 1 3 5 2 | 2 2 2 1 | 29 5 | 173 | -0.021745 |
| 1 3 5 2 | 4 2 2 1 | 31 5 | 175 | -0.021745 |
| 3 3 7 2 | 1 2 1 1 | 35 5 | 179 | -0.015722 |
| 5 2 1 3 | 1 1 1 1 | 1 6 | 181 | -0.015722 |
| 7 2 3 3 | 2 2 1 1 | 22 7 | 238 | 0.017424 |
| 1 2 5 3 | 2 2 1 1 | 24 7 | 240 | 0.013321 |
| 1 2 5 3 | 1 2 2 1 | 28 7 | 244 | 0.006174 |
| 1 2 5 3 | 3 2 2 1 | 30 7 | 246 | 0.007972 |
| 5 8 1 5 | 6 1 2 1 | 12 8 | 264 | 0.013321 |
| 5 8 1 5 | 2 1 3 1 | 14 8 | 266 | 0.017424 |
| 5 8 1 5 | 6 1 3 1 | 18 8 | 270 | 0.007972 |
| 6 8 2 5 | 2 1 1 1 | 20 8 | 272 | 0.006174 |
| 5 7 1 6 | 2 2 2 1 | 8 11 | 368 | -0.014252 |
| 5 7 1 6 | 4 2 2 1 | 10 11 | 370 | -0.014252 |
| 5 7 1 6 | 2 2 3 1 | 14 11 | 374 | -0.006789 |
| 5 7 1 6 | 4 2 3 1 | 16 11 | 376 | -0.006789 |
| 5 6 1 7 | 1 2 1 1 | 1 13 | 433 | 0.014991 |
| 5 6 1 7 | 3 2 1 1 | 3 13 | 435 | 0.011872 |
| 5 6 1 7 | 1 2 2 1 | 7 13 | 439 | 0.009119 |
| 5 6 1 7 | 3 2 2 1 | 9 13 | 441 | 0.011613 |
| 5 6 1 7 | 2 2 3 1 | 14 13 | 446 | -0.019691 |
| 5 6 1 7 | 4 2 3 1 | 16 13 | 448 | -0.025218 |
| 1 6 5 7 | 2 1 1 1 | 24 12 | 420 | -0.025218 |
| 1 6 5 7 | 4 1 1 1 | 26 12 | 422 | -0.019691 |
| 1 6 5 7 | 5 2 1 1 | 27 13 | 459 | 0.011872 |
| 1 6 5 7 | 2 2 2 1 | 29 13 | 461 | 0.014991 |
| 2 6 6 7 | 1 2 1 1 | 33 13 | 465 | 0.011613 |
| 3 6 7 7 | 1 2 1 1 | 35 13 | 467 | 0.009119 |
| 6 4 1 2 | 1 1 2 1 | 3 7 | 609 | -0.005561 |
| 6 7 1 5 | 1 2 2 2 | 3 16 | 816 | -0.005643 |
| 6 7 1 5 | 2 2 3 2 | 6 16 | 819 | 0.011039 |
| 5 7 2 5 | 1 2 1 2 | 7 16 | 820 | 0.009826 |
| 5 7 2 5 | 2 2 1 2 | 8 16 | 821 | -0.005880 |
| 5 7 2 5 | 4 2 1 2 | 10 16 | 823 | 0.009711 |
| 2 7 5 5 | 2 2 2 2 | 17 16 | 830 | 0.008630 |
| 1 7 6 5 | 1 2 1 2 | 18 16 | 831 | -0.011362 |
| 1 7 6 5 | 4 2 1 2 | 21 16 | 834 | 0.011281 |
| 6 8 1 6 | 1 1 3 1 | 5 17 | 841 | 0.007596 |
| 6 5 1 7 | 1 2 3 1 | 5 19 | 887 | -0.009994 |
| 6 5 1 7 | 2 2 3 1 | 6 19 | 888 | -0.006852 |
| 6 5 1 7 | 1 3 2 1 | 3 20 | 908 | -0.007164 |
| 6 5 1 7 | 1 3 3 1 | 5 20 | 910 | -0.006778 |
| 6 5 1 7 | 1 6 3 1 | 5 23 | 979 | 0.005523 |
| 5 5 2 7 | 2 1 1 1 | 8 18 | 867 | -0.006542 |
| 5 5 2 7 | 1 2 1 1 | 7 19 | 889 | -0.007668 |
| 5 5 2 7 | 2 2 1 1 | 8 19 | 890 | 0.007771 |
| 5 5 2 7 | 4 2 1 1 | 10 19 | 892 | -0.007641 |
| 2 5 5 7 | 2 2 2 1 | 17 19 | 899 | -0.008569 |
| 1 5 6 7 | 1 1 1 1 | 18 18 | 877 | -0.013145 |
| 1 5 6 7 | 2 1 1 1 | 19 18 | 878 | 0.010673 |
| 1 5 6 7 | 1 2 1 1 | 18 19 | 900 | 0.012158 |
| 1 5 6 7 | 2 2 1 1 | 19 19 | 901 | -0.012390 |
| 1 5 6 7 | 1 6 1 1 | 18 23 | 992 | -0.005701 |
| 1 5 6 7 | 3 6 1 1 | 20 23 | 994 | 0.006722 |
| 7 1 1 2 | 1 2 2 1 | 3 8 | 1161 | -0.005561 |
| 7 6 1 5 | 1 2 2 2 | 3 16 | 1345 | -0.005643 |
| 7 6 1 5 | 2 2 3 2 | 6 16 | 1348 | 0.011039 |
| 8 6 2 5 | 1 2 1 2 | 7 16 | 1349 | -0.005880 |
| 5 6 3 5 | 2 2 1 2 | 9 16 | 1351 | -0.009711 |
| 5 6 3 5 | 5 2 1 2 | 12 16 | 1354 | 0.009826 |
| 3 6 5 5 | 2 2 2 2 | 17 16 | 1359 | -0.011362 |
| 1 6 7 5 | 2 2 1 2 | 20 16 | 1362 | -0.011281 |
| 1 6 7 5 | 5 2 1 2 | 23 16 | 1365 | 0.008630 |
| 7 5 1 6 | 1 1 3 1 | 5 17 | 1370 | 0.007596 |
| 7 5 1 6 | 1 2 3 1 | 5 18 | 1393 | 0.005523 |
| 7 5 1 6 | 1 4 3 1 | 5 20 | 1439 | -0.009994 |
| 7 5 1 6 | 2 4 3 1 | 6 20 | 1440 | -0.006852 |
| 7 5 1 6 | 1 5 2 1 | 3 21 | 1460 | 0.007164 |
| 7 5 1 6 | 1 5 3 1 | 5 21 | 1462 | 0.006778 |
| 8 5 2 6 | 1 3 1 1 | 7 19 | 1418 | -0.006542 |
| 8 5 2 6 | 1 4 1 1 | 7 20 | 1441 | 0.007771 |
| 5 5 3 6 | 2 4 1 1 | 9 20 | 1443 | 0.007641 |
| 5 5 3 6 | 5 4 1 1 | 12 20 | 1446 | -0.007668 |
| 3 5 5 6 | 2 2 2 1 | 17 18 | 1405 | -0.005701 |
| 3 5 5 6 | 2 3 2 1 | 17 19 | 1428 | -0.013145 |
| 3 5 5 6 | 2 4 2 1 | 17 20 | 1451 | 0.012158 |
| 4 5 6 6 | 1 3 1 1 | 18 19 | 1429 | 0.010673 |
| 4 5 6 6 | 1 4 1 1 | 18 20 | 1452 | -0.012390 |
| 1 5 7 6 | 1 2 1 1 | 19 18 | 1407 | 0.006722 |
| 1 5 7 6 | 5 4 1 1 | 23 20 | 1457 | -0.008569 |
| 8 5 1 5 | 1 1 2 2 | 2 26 | 1853 | -0.013869 |
| 8 5 1 5 | 1 2 3 2 | 3 27 | 1867 | -0.009340 |
| 8 5 1 5 | 1 6 3 2 | 3 31 | 1919 | 0.006872 |
| 7 5 2 5 | 1 2 1 2 | 4 27 | 1868 | -0.007312 |
| 7 5 2 5 | 2 2 1 2 | 5 27 | 1869 | 0.006183 |
| 6 5 3 5 | 1 1 1 2 | 6 26 | 1857 | -0.020908 |
| 6 5 3 5 | 1 2 1 2 | 6 27 | 1870 | -0.007770 |
| 6 5 3 5 | 2 6 1 2 | 7 31 | 1923 | -0.013869 |
| 4 5 5 5 | 1 1 1 2 | 8 26 | 1859 | -0.018337 |
| 4 5 5 5 | 1 2 2 2 | 9 27 | 1873 | 0.026073 |
| 3 5 6 5 | 2 6 1 1 | 11 25 | 1849 | -0.006872 |
| 3 5 6 5 | 2 2 1 2 | 11 27 | 1875 | 0.017299 |
| 3 5 6 5 | 2 6 1 2 | 11 31 | 1927 | -0.018337 |
| 2 5 7 5 | 2 6 1 2 | 13 31 | 1929 | -0.020908 |
| 8 6 1 6 | 1 2 1 1 | 1 33 | 1943 | 0.017299 |
| 8 6 1 6 | 1 2 3 1 | 3 33 | 1945 | 0.026073 |
| 4 6 5 6 | 1 1 1 1 | 8 32 | 1937 | -0.009340 |
| 4 6 5 6 | 1 1 2 1 | 9 32 | 1938 | -0.007312 |
| 3 6 6 6 | 1 1 1 1 | 10 32 | 1939 | 0.006183 |
| 3 6 6 6 | 2 1 1 1 | 11 32 | 1940 | 0.007770 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9965
Printed all single excitations greater than 0.198127
Printed all double excitations greater than 0.005461
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 52.3050 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1661 %
Double Excitation Contribution : 99.8339 %
||T1||/||T2|| : 0.0408
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 | | 0.023642 |
| 3 6 | 1 1 | 10 | | -0.023642 |
| 6 3 | 1 1 | 6 | | -0.016442 |
| 7 2 | 1 1 | 4 | | 0.016442 |
+-----------------------------------------------------------------------------+
| 1 5 6 7 | 1 1 1 1 | 18 18 | 877 | -0.696097 |
| 3 5 5 6 | 2 3 2 1 | 17 19 | 1428 | 0.696097 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.008152
Printed all double excitations greater than 0.199834
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= 1.922172
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.140215 31.026820
2 1.142540 31.090102
3 1.928362 52.473386
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= 1.928362
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.140218 31.026903
2 1.142543 31.090182
3 1.928098 52.466213
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= 1.928098
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.140218 31.026900
2 1.142543 31.090179
3 1.928109 52.466517
Converged root to diff. -0.000011 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -196.328548051006152
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 31.0269 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2229 %
Double Excitation Contribution : 1.7771 %
||T1||/||T2|| : 7.4345
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 | | 0.698815 |
| 3 6 | 1 1 | 10 | | -0.698815 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 4 1 2 3 | 10 3 | 82 | 0.011642 |
| 5 4 1 1 | 6 1 2 3 | 12 3 | 84 | -0.011642 |
| 5 4 1 1 | 4 1 3 3 | 16 3 | 88 | 0.007297 |
| 5 4 1 1 | 6 1 3 3 | 18 3 | 90 | -0.007297 |
| 1 4 5 1 | 1 1 1 3 | 23 3 | 95 | -0.013074 |
| 1 4 5 1 | 3 1 1 3 | 25 3 | 97 | 0.013074 |
| 1 4 5 1 | 2 1 2 3 | 29 3 | 101 | -0.009247 |
| 1 4 5 1 | 4 1 2 3 | 31 3 | 103 | 0.009247 |
| 3 4 7 1 | 2 1 1 3 | 36 3 | 108 | -0.008075 |
| 5 3 1 2 | 2 1 1 1 | 2 4 | 110 | 0.008075 |
| 7 3 3 2 | 2 2 1 1 | 22 5 | 166 | -0.007919 |
| 1 3 5 2 | 2 2 1 1 | 24 5 | 168 | 0.007919 |
| 1 3 5 2 | 2 2 2 1 | 29 5 | 173 | 0.021543 |
| 1 3 5 2 | 4 2 2 1 | 31 5 | 175 | -0.021543 |
| 3 3 7 2 | 1 2 1 1 | 35 5 | 179 | 0.015353 |
| 5 2 1 3 | 1 1 1 1 | 1 6 | 181 | -0.015353 |
| 7 2 3 3 | 2 2 1 1 | 22 7 | 238 | -0.016935 |
| 1 2 5 3 | 2 2 1 1 | 24 7 | 240 | 0.013047 |
| 1 2 5 3 | 1 2 2 1 | 28 7 | 244 | -0.006349 |
| 1 2 5 3 | 3 2 2 1 | 30 7 | 246 | 0.007809 |
| 5 8 1 5 | 6 1 2 1 | 12 8 | 264 | -0.013047 |
| 5 8 1 5 | 2 1 3 1 | 14 8 | 266 | 0.016935 |
| 5 8 1 5 | 6 1 3 1 | 18 8 | 270 | -0.007809 |
| 6 8 2 5 | 2 1 1 1 | 20 8 | 272 | 0.006349 |
| 5 7 1 6 | 2 2 2 1 | 8 11 | 368 | 0.013753 |
| 5 7 1 6 | 4 2 2 1 | 10 11 | 370 | -0.013753 |
| 5 7 1 6 | 2 2 3 1 | 14 11 | 374 | 0.006687 |
| 5 7 1 6 | 4 2 3 1 | 16 11 | 376 | -0.006687 |
| 5 6 1 7 | 1 2 1 1 | 1 13 | 433 | -0.014897 |
| 5 6 1 7 | 3 2 1 1 | 3 13 | 435 | 0.011977 |
| 5 6 1 7 | 1 2 2 1 | 7 13 | 439 | -0.008913 |
| 5 6 1 7 | 3 2 2 1 | 9 13 | 441 | 0.010658 |
| 5 6 1 7 | 6 2 2 1 | 12 13 | 444 | -0.006922 |
| 5 6 1 7 | 2 2 3 1 | 14 13 | 446 | 0.018126 |
| 5 6 1 7 | 4 2 3 1 | 16 13 | 448 | -0.020641 |
| 6 6 2 7 | 1 2 1 1 | 19 13 | 451 | -0.007852 |
| 7 6 3 7 | 2 1 1 1 | 22 12 | 418 | 0.006922 |
| 7 6 3 7 | 2 2 1 1 | 22 13 | 454 | -0.011381 |
| 1 6 5 7 | 2 1 1 1 | 24 12 | 420 | 0.020641 |
| 1 6 5 7 | 4 1 1 1 | 26 12 | 422 | -0.018126 |
| 1 6 5 7 | 2 1 2 1 | 29 12 | 425 | 0.007852 |
| 1 6 5 7 | 3 1 2 1 | 30 12 | 426 | 0.011381 |
| 1 6 5 7 | 5 2 1 1 | 27 13 | 459 | -0.011977 |
| 1 6 5 7 | 2 2 2 1 | 29 13 | 461 | 0.014897 |
| 2 6 6 7 | 1 2 1 1 | 33 13 | 465 | -0.010658 |
| 3 6 7 7 | 1 2 1 1 | 35 13 | 467 | 0.008913 |
| 6 4 1 2 | 1 1 2 1 | 3 7 | 609 | 0.005454 |
| 6 7 1 5 | 2 2 3 2 | 6 16 | 819 | 0.011235 |
| 5 7 2 5 | 1 2 1 2 | 7 16 | 820 | 0.009893 |
| 5 7 2 5 | 2 2 1 2 | 8 16 | 821 | -0.006214 |
| 5 7 2 5 | 4 2 1 2 | 10 16 | 823 | 0.009893 |
| 2 7 5 5 | 2 2 2 2 | 17 16 | 830 | 0.011428 |
| 1 7 6 5 | 1 2 1 2 | 18 16 | 831 | -0.011659 |
| 1 7 6 5 | 4 2 1 2 | 21 16 | 834 | 0.011428 |
| 6 8 1 6 | 1 1 3 1 | 5 17 | 841 | -0.007774 |
| 6 5 1 7 | 1 2 3 1 | 5 19 | 887 | 0.009632 |
| 6 5 1 7 | 2 2 3 1 | 6 19 | 888 | 0.006970 |
| 6 5 1 7 | 1 3 2 1 | 3 20 | 908 | 0.007190 |
| 6 5 1 7 | 1 3 3 1 | 5 20 | 910 | 0.006881 |
| 6 5 1 7 | 1 6 2 1 | 3 23 | 977 | -0.007190 |
| 6 5 1 7 | 1 6 3 1 | 5 23 | 979 | -0.006881 |
| 5 5 2 7 | 2 1 1 1 | 8 18 | 867 | 0.007703 |
| 5 5 2 7 | 1 2 1 1 | 7 19 | 889 | 0.007862 |
| 5 5 2 7 | 2 2 1 1 | 8 19 | 890 | -0.008736 |
| 5 5 2 7 | 4 2 1 1 | 10 19 | 892 | 0.007862 |
| 2 5 5 7 | 2 2 2 1 | 17 19 | 899 | 0.008643 |
| 1 5 6 7 | 1 1 1 1 | 18 18 | 877 | 0.007597 |
| 1 5 6 7 | 2 1 1 1 | 19 18 | 878 | -0.006790 |
| 1 5 6 7 | 1 2 1 1 | 18 19 | 900 | -0.007374 |
| 1 5 6 7 | 2 2 1 1 | 19 19 | 901 | 0.007105 |
| 1 5 6 7 | 4 2 1 1 | 21 19 | 903 | 0.008643 |
| 1 5 6 7 | 1 3 1 1 | 18 20 | 923 | 0.005930 |
| 1 5 6 7 | 3 3 1 1 | 20 20 | 925 | -0.006843 |
| 1 5 6 7 | 1 6 1 1 | 18 23 | 992 | -0.005930 |
| 1 5 6 7 | 3 6 1 1 | 20 23 | 994 | 0.006843 |
| 7 1 1 2 | 1 2 2 1 | 3 8 | 1161 | -0.005454 |
| 7 6 1 5 | 2 2 3 2 | 6 16 | 1348 | -0.011235 |
| 8 6 2 5 | 1 2 1 2 | 7 16 | 1349 | 0.006214 |
| 5 6 3 5 | 2 2 1 2 | 9 16 | 1351 | 0.009893 |
| 5 6 3 5 | 5 2 1 2 | 12 16 | 1354 | -0.009893 |
| 3 6 5 5 | 2 2 2 2 | 17 16 | 1359 | 0.011659 |
| 1 6 7 5 | 2 2 1 2 | 20 16 | 1362 | 0.011428 |
| 1 6 7 5 | 5 2 1 2 | 23 16 | 1365 | -0.011428 |
| 7 5 1 6 | 1 1 3 1 | 5 17 | 1370 | 0.007774 |
| 7 5 1 6 | 1 2 2 1 | 3 18 | 1391 | 0.007190 |
| 7 5 1 6 | 1 2 3 1 | 5 18 | 1393 | 0.006881 |
| 7 5 1 6 | 1 4 3 1 | 5 20 | 1439 | -0.009632 |
| 7 5 1 6 | 2 4 3 1 | 6 20 | 1440 | -0.006970 |
| 7 5 1 6 | 1 5 2 1 | 3 21 | 1460 | 0.007190 |
| 7 5 1 6 | 1 5 3 1 | 5 21 | 1462 | 0.006881 |
| 8 5 2 6 | 1 3 1 1 | 7 19 | 1418 | -0.007703 |
| 8 5 2 6 | 1 4 1 1 | 7 20 | 1441 | 0.008736 |
| 5 5 3 6 | 2 4 1 1 | 9 20 | 1443 | 0.007862 |
| 5 5 3 6 | 5 4 1 1 | 12 20 | 1446 | -0.007862 |
| 3 5 5 6 | 2 2 2 1 | 17 18 | 1405 | 0.005930 |
| 3 5 5 6 | 2 3 2 1 | 17 19 | 1428 | -0.007597 |
| 3 5 5 6 | 2 4 2 1 | 17 20 | 1451 | 0.007374 |
| 3 5 5 6 | 2 5 2 1 | 17 21 | 1474 | 0.005930 |
| 4 5 6 6 | 1 3 1 1 | 18 19 | 1429 | 0.006790 |
| 4 5 6 6 | 1 4 1 1 | 18 20 | 1452 | -0.007105 |
| 1 5 7 6 | 1 2 1 1 | 19 18 | 1407 | -0.006843 |
| 1 5 7 6 | 2 4 1 1 | 20 20 | 1454 | 0.008643 |
| 1 5 7 6 | 5 4 1 1 | 23 20 | 1457 | -0.008643 |
| 1 5 7 6 | 1 5 1 1 | 19 21 | 1476 | -0.006843 |
| 8 5 1 5 | 1 1 2 2 | 2 26 | 1853 | 0.013693 |
| 8 5 1 5 | 1 2 3 2 | 3 27 | 1867 | 0.009586 |
| 8 5 1 5 | 1 6 3 2 | 3 31 | 1919 | 0.006922 |
| 7 5 2 5 | 1 2 1 2 | 4 27 | 1868 | 0.007095 |
| 7 5 2 5 | 2 2 1 2 | 5 27 | 1869 | -0.006170 |
| 6 5 3 5 | 1 1 1 2 | 6 26 | 1857 | 0.015814 |
| 6 5 3 5 | 1 2 1 2 | 6 27 | 1870 | 0.007852 |
| 6 5 3 5 | 2 6 1 2 | 7 31 | 1923 | -0.013693 |
| 4 5 5 5 | 1 1 1 2 | 8 26 | 1859 | 0.018329 |
| 4 5 5 5 | 1 2 2 2 | 9 27 | 1873 | -0.025533 |
| 3 5 6 5 | 2 6 1 1 | 11 25 | 1849 | 0.006922 |
| 3 5 6 5 | 2 2 1 2 | 11 27 | 1875 | -0.018330 |
| 3 5 6 5 | 2 6 1 2 | 11 31 | 1927 | -0.018329 |
| 2 5 7 5 | 2 6 1 2 | 13 31 | 1929 | -0.015814 |
| 8 6 1 6 | 1 2 1 1 | 1 33 | 1943 | 0.018330 |
| 8 6 1 6 | 1 2 3 1 | 3 33 | 1945 | 0.025533 |
| 4 6 5 6 | 1 1 1 1 | 8 32 | 1937 | -0.009586 |
| 4 6 5 6 | 1 1 2 1 | 9 32 | 1938 | -0.007095 |
| 3 6 6 6 | 1 1 1 1 | 10 32 | 1939 | 0.006170 |
| 3 6 6 6 | 2 1 1 1 | 11 32 | 1940 | 0.007852 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9960
Printed all single excitations greater than 0.198215
Printed all double excitations greater than 0.005332
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 31.0902 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1406 %
Double Excitation Contribution : 1.8594 %
||T1||/||T2|| : 7.2650
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 | | 0.698934 |
| 3 6 | 1 1 | 10 | | 0.698934 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 4 1 2 3 | 10 3 | 82 | -0.011623 |
| 5 4 1 1 | 6 1 2 3 | 12 3 | 84 | -0.011623 |
| 5 4 1 1 | 4 1 3 3 | 16 3 | 88 | -0.007518 |
| 5 4 1 1 | 6 1 3 3 | 18 3 | 90 | -0.007518 |
| 1 4 5 1 | 1 1 1 3 | 23 3 | 95 | 0.012996 |
| 1 4 5 1 | 3 1 1 3 | 25 3 | 97 | 0.012996 |
| 1 4 5 1 | 2 1 2 3 | 29 3 | 101 | 0.009550 |
| 1 4 5 1 | 4 1 2 3 | 31 3 | 103 | 0.009550 |
| 3 4 7 1 | 2 1 1 3 | 36 3 | 108 | 0.008115 |
| 5 3 1 2 | 2 1 1 1 | 2 4 | 110 | 0.008115 |
| 7 3 3 2 | 2 2 1 1 | 22 5 | 166 | 0.007954 |
| 1 3 5 2 | 2 2 1 1 | 24 5 | 168 | 0.007954 |
| 1 3 5 2 | 2 2 2 1 | 29 5 | 173 | -0.021726 |
| 1 3 5 2 | 4 2 2 1 | 31 5 | 175 | -0.021726 |
| 3 3 7 2 | 1 2 1 1 | 35 5 | 179 | -0.015703 |
| 5 2 1 3 | 1 1 1 1 | 1 6 | 181 | -0.015703 |
| 7 2 3 3 | 2 2 1 1 | 22 7 | 238 | 0.017411 |
| 1 2 5 3 | 2 2 1 1 | 24 7 | 240 | 0.013308 |
| 1 2 5 3 | 1 2 2 1 | 28 7 | 244 | 0.006152 |
| 1 2 5 3 | 3 2 2 1 | 30 7 | 246 | 0.007951 |
| 5 8 1 5 | 6 1 2 1 | 12 8 | 264 | 0.013308 |
| 5 8 1 5 | 2 1 3 1 | 14 8 | 266 | 0.017411 |
| 5 8 1 5 | 6 1 3 1 | 18 8 | 270 | 0.007951 |
| 6 8 2 5 | 2 1 1 1 | 20 8 | 272 | 0.006152 |
| 5 7 1 6 | 2 2 2 1 | 8 11 | 368 | -0.014237 |
| 5 7 1 6 | 4 2 2 1 | 10 11 | 370 | -0.014237 |
| 5 7 1 6 | 2 2 3 1 | 14 11 | 374 | -0.006773 |
| 5 7 1 6 | 4 2 3 1 | 16 11 | 376 | -0.006773 |
| 5 6 1 7 | 1 2 1 1 | 1 13 | 433 | 0.014985 |
| 5 6 1 7 | 3 2 1 1 | 3 13 | 435 | 0.011867 |
| 5 6 1 7 | 1 2 2 1 | 7 13 | 439 | 0.009115 |
| 5 6 1 7 | 3 2 2 1 | 9 13 | 441 | 0.011607 |
| 5 6 1 7 | 2 2 3 1 | 14 13 | 446 | -0.019659 |
| 5 6 1 7 | 4 2 3 1 | 16 13 | 448 | -0.025180 |
| 1 6 5 7 | 2 1 1 1 | 24 12 | 420 | -0.025180 |
| 1 6 5 7 | 4 1 1 1 | 26 12 | 422 | -0.019659 |
| 1 6 5 7 | 5 2 1 1 | 27 13 | 459 | 0.011867 |
| 1 6 5 7 | 2 2 2 1 | 29 13 | 461 | 0.014985 |
| 2 6 6 7 | 1 2 1 1 | 33 13 | 465 | 0.011607 |
| 3 6 7 7 | 1 2 1 1 | 35 13 | 467 | 0.009115 |
| 6 4 1 2 | 1 1 2 1 | 3 7 | 609 | -0.005557 |
| 6 7 1 5 | 1 2 2 2 | 3 16 | 816 | -0.005642 |
| 6 7 1 5 | 2 2 3 2 | 6 16 | 819 | 0.011036 |
| 5 7 2 5 | 1 2 1 2 | 7 16 | 820 | 0.009823 |
| 5 7 2 5 | 2 2 1 2 | 8 16 | 821 | -0.005871 |
| 5 7 2 5 | 4 2 1 2 | 10 16 | 823 | 0.009708 |
| 2 7 5 5 | 2 2 2 2 | 17 16 | 830 | 0.008629 |
| 1 7 6 5 | 1 2 1 2 | 18 16 | 831 | -0.011334 |
| 1 7 6 5 | 4 2 1 2 | 21 16 | 834 | 0.011277 |
| 6 8 1 6 | 1 1 3 1 | 5 17 | 841 | 0.007593 |
| 6 5 1 7 | 1 2 3 1 | 5 19 | 887 | -0.009981 |
| 6 5 1 7 | 2 2 3 1 | 6 19 | 888 | -0.006849 |
| 6 5 1 7 | 1 3 2 1 | 3 20 | 908 | -0.007161 |
| 6 5 1 7 | 1 3 3 1 | 5 20 | 910 | -0.006775 |
| 6 5 1 7 | 1 6 3 1 | 5 23 | 979 | 0.005521 |
| 5 5 2 7 | 2 1 1 1 | 8 18 | 867 | -0.006517 |
| 5 5 2 7 | 1 2 1 1 | 7 19 | 889 | -0.007665 |
| 5 5 2 7 | 2 2 1 1 | 8 19 | 890 | 0.007752 |
| 5 5 2 7 | 4 2 1 1 | 10 19 | 892 | -0.007638 |
| 2 5 5 7 | 2 2 2 1 | 17 19 | 899 | -0.008566 |
| 1 5 6 7 | 1 1 1 1 | 18 18 | 877 | -0.013072 |
| 1 5 6 7 | 2 1 1 1 | 19 18 | 878 | 0.010658 |
| 1 5 6 7 | 1 2 1 1 | 18 19 | 900 | 0.012099 |
| 1 5 6 7 | 2 2 1 1 | 19 19 | 901 | -0.012368 |
| 1 5 6 7 | 1 6 1 1 | 18 23 | 992 | -0.005696 |
| 1 5 6 7 | 3 6 1 1 | 20 23 | 994 | 0.006720 |
| 7 1 1 2 | 1 2 2 1 | 3 8 | 1161 | -0.005557 |
| 7 6 1 5 | 1 2 2 2 | 3 16 | 1345 | -0.005642 |
| 7 6 1 5 | 2 2 3 2 | 6 16 | 1348 | 0.011036 |
| 8 6 2 5 | 1 2 1 2 | 7 16 | 1349 | -0.005871 |
| 5 6 3 5 | 2 2 1 2 | 9 16 | 1351 | -0.009708 |
| 5 6 3 5 | 5 2 1 2 | 12 16 | 1354 | 0.009823 |
| 3 6 5 5 | 2 2 2 2 | 17 16 | 1359 | -0.011334 |
| 1 6 7 5 | 2 2 1 2 | 20 16 | 1362 | -0.011277 |
| 1 6 7 5 | 5 2 1 2 | 23 16 | 1365 | 0.008629 |
| 7 5 1 6 | 1 1 3 1 | 5 17 | 1370 | 0.007593 |
| 7 5 1 6 | 1 2 3 1 | 5 18 | 1393 | 0.005521 |
| 7 5 1 6 | 1 4 3 1 | 5 20 | 1439 | -0.009981 |
| 7 5 1 6 | 2 4 3 1 | 6 20 | 1440 | -0.006849 |
| 7 5 1 6 | 1 5 2 1 | 3 21 | 1460 | 0.007161 |
| 7 5 1 6 | 1 5 3 1 | 5 21 | 1462 | 0.006775 |
| 8 5 2 6 | 1 3 1 1 | 7 19 | 1418 | -0.006517 |
| 8 5 2 6 | 1 4 1 1 | 7 20 | 1441 | 0.007752 |
| 5 5 3 6 | 2 4 1 1 | 9 20 | 1443 | 0.007638 |
| 5 5 3 6 | 5 4 1 1 | 12 20 | 1446 | -0.007665 |
| 3 5 5 6 | 2 2 2 1 | 17 18 | 1405 | -0.005696 |
| 3 5 5 6 | 2 3 2 1 | 17 19 | 1428 | -0.013072 |
| 3 5 5 6 | 2 4 2 1 | 17 20 | 1451 | 0.012099 |
| 4 5 6 6 | 1 3 1 1 | 18 19 | 1429 | 0.010658 |
| 4 5 6 6 | 1 4 1 1 | 18 20 | 1452 | -0.012368 |
| 1 5 7 6 | 1 2 1 1 | 19 18 | 1407 | 0.006720 |
| 1 5 7 6 | 5 4 1 1 | 23 20 | 1457 | -0.008566 |
| 8 5 1 5 | 1 1 2 2 | 2 26 | 1853 | -0.013851 |
| 8 5 1 5 | 1 2 3 2 | 3 27 | 1867 | -0.009329 |
| 8 5 1 5 | 1 6 3 2 | 3 31 | 1919 | 0.006869 |
| 7 5 2 5 | 1 2 1 2 | 4 27 | 1868 | -0.007301 |
| 7 5 2 5 | 2 2 1 2 | 5 27 | 1869 | 0.006183 |
| 6 5 3 5 | 1 1 1 2 | 6 26 | 1857 | -0.020885 |
| 6 5 3 5 | 1 2 1 2 | 6 27 | 1870 | -0.007767 |
| 6 5 3 5 | 2 6 1 2 | 7 31 | 1923 | -0.013851 |
| 4 5 5 5 | 1 1 1 2 | 8 26 | 1859 | -0.018314 |
| 4 5 5 5 | 1 2 2 2 | 9 27 | 1873 | 0.026032 |
| 3 5 6 5 | 2 6 1 1 | 11 25 | 1849 | -0.006869 |
| 3 5 6 5 | 2 2 1 2 | 11 27 | 1875 | 0.017273 |
| 3 5 6 5 | 2 6 1 2 | 11 31 | 1927 | -0.018314 |
| 2 5 7 5 | 2 6 1 2 | 13 31 | 1929 | -0.020885 |
| 8 6 1 6 | 1 2 1 1 | 1 33 | 1943 | 0.017273 |
| 8 6 1 6 | 1 2 3 1 | 3 33 | 1945 | 0.026032 |
| 4 6 5 6 | 1 1 1 1 | 8 32 | 1937 | -0.009329 |
| 4 6 5 6 | 1 1 2 1 | 9 32 | 1938 | -0.007301 |
| 3 6 6 6 | 1 1 1 1 | 10 32 | 1939 | 0.006183 |
| 3 6 6 6 | 2 1 1 1 | 11 32 | 1940 | 0.007767 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9965
Printed all single excitations greater than 0.198132
Printed all double excitations greater than 0.005454
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 52.4665 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1707 %
Double Excitation Contribution : 99.8293 %
||T1||/||T2|| : 0.0414
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 | | 0.023564 |
| 3 6 | 1 1 | 10 | | -0.023564 |
| 6 3 | 1 1 | 6 | | -0.017234 |
| 7 2 | 1 1 | 4 | | 0.017234 |
+-----------------------------------------------------------------------------+
| 1 5 6 7 | 1 1 1 1 | 18 18 | 877 | -0.695763 |
| 3 5 5 6 | 2 3 2 1 | 17 19 | 1428 | 0.695763 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9848
Printed all single excitations greater than 0.008264
Printed all double excitations greater than 0.199829
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= 1.142543
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.140002 31.021032
2 1.142333 31.084468
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= 1.142333
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.140002 31.021030
2 1.142333 31.084466
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 -197.114324007609298
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 31.0210 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2406 %
Double Excitation Contribution : 1.7594 %
||T1||/||T2|| : 7.4724
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 | | 0.698892 |
| 3 6 | 1 1 | 10 | | -0.698892 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 4 1 2 3 | 10 3 | 82 | 0.011591 |
| 5 4 1 1 | 6 1 2 3 | 12 3 | 84 | -0.011591 |
| 5 4 1 1 | 4 1 3 3 | 16 3 | 88 | 0.007237 |
| 5 4 1 1 | 6 1 3 3 | 18 3 | 90 | -0.007237 |
| 1 4 5 1 | 1 1 1 3 | 23 3 | 95 | -0.013048 |
| 1 4 5 1 | 3 1 1 3 | 25 3 | 97 | 0.013048 |
| 1 4 5 1 | 2 1 2 3 | 29 3 | 101 | -0.009226 |
| 1 4 5 1 | 4 1 2 3 | 31 3 | 103 | 0.009226 |
| 3 4 7 1 | 2 1 1 3 | 36 3 | 108 | -0.008071 |
| 5 3 1 2 | 2 1 1 1 | 2 4 | 110 | 0.008071 |
| 7 3 3 2 | 2 2 1 1 | 22 5 | 166 | -0.007839 |
| 1 3 5 2 | 2 2 1 1 | 24 5 | 168 | 0.007839 |
| 1 3 5 2 | 2 2 2 1 | 29 5 | 173 | 0.021456 |
| 1 3 5 2 | 4 2 2 1 | 31 5 | 175 | -0.021456 |
| 3 3 7 2 | 1 2 1 1 | 35 5 | 179 | 0.015265 |
| 5 2 1 3 | 1 1 1 1 | 1 6 | 181 | -0.015265 |
| 7 2 3 3 | 2 2 1 1 | 22 7 | 238 | -0.016868 |
| 1 2 5 3 | 2 2 1 1 | 24 7 | 240 | 0.012987 |
| 1 2 5 3 | 1 2 2 1 | 28 7 | 244 | -0.006249 |
| 1 2 5 3 | 3 2 2 1 | 30 7 | 246 | 0.007714 |
| 5 8 1 5 | 6 1 2 1 | 12 8 | 264 | -0.012987 |
| 5 8 1 5 | 2 1 3 1 | 14 8 | 266 | 0.016868 |
| 5 8 1 5 | 6 1 3 1 | 18 8 | 270 | -0.007714 |
| 6 8 2 5 | 2 1 1 1 | 20 8 | 272 | 0.006249 |
| 5 7 1 6 | 2 2 2 1 | 8 11 | 368 | 0.013688 |
| 5 7 1 6 | 4 2 2 1 | 10 11 | 370 | -0.013688 |
| 5 7 1 6 | 2 2 3 1 | 14 11 | 374 | 0.006618 |
| 5 7 1 6 | 4 2 3 1 | 16 11 | 376 | -0.006618 |
| 5 6 1 7 | 1 2 1 1 | 1 13 | 433 | -0.014864 |
| 5 6 1 7 | 3 2 1 1 | 3 13 | 435 | 0.011945 |
| 5 6 1 7 | 1 2 2 1 | 7 13 | 439 | -0.008890 |
| 5 6 1 7 | 3 2 2 1 | 9 13 | 441 | 0.010632 |
| 5 6 1 7 | 6 2 2 1 | 12 13 | 444 | -0.006909 |
| 5 6 1 7 | 2 2 3 1 | 14 13 | 446 | 0.017993 |
| 5 6 1 7 | 4 2 3 1 | 16 13 | 448 | -0.020484 |
| 6 6 2 7 | 1 2 1 1 | 19 13 | 451 | -0.007839 |
| 7 6 3 7 | 2 1 1 1 | 22 12 | 418 | 0.006909 |
| 7 6 3 7 | 2 2 1 1 | 22 13 | 454 | -0.011178 |
| 1 6 5 7 | 2 1 1 1 | 24 12 | 420 | 0.020484 |
| 1 6 5 7 | 4 1 1 1 | 26 12 | 422 | -0.017993 |
| 1 6 5 7 | 2 1 2 1 | 29 12 | 425 | 0.007839 |
| 1 6 5 7 | 3 1 2 1 | 30 12 | 426 | 0.011178 |
| 1 6 5 7 | 5 2 1 1 | 27 13 | 459 | -0.011945 |
| 1 6 5 7 | 2 2 2 1 | 29 13 | 461 | 0.014864 |
| 2 6 6 7 | 1 2 1 1 | 33 13 | 465 | -0.010632 |
| 3 6 7 7 | 1 2 1 1 | 35 13 | 467 | 0.008890 |
| 6 4 1 2 | 1 1 2 1 | 3 7 | 609 | 0.005434 |
| 6 7 1 5 | 2 2 3 2 | 6 16 | 819 | 0.011218 |
| 5 7 2 5 | 1 2 1 2 | 7 16 | 820 | 0.009880 |
| 5 7 2 5 | 2 2 1 2 | 8 16 | 821 | -0.006178 |
| 5 7 2 5 | 4 2 1 2 | 10 16 | 823 | 0.009880 |
| 2 7 5 5 | 2 2 2 2 | 17 16 | 830 | 0.011415 |
| 1 7 6 5 | 1 2 1 2 | 18 16 | 831 | -0.011548 |
| 1 7 6 5 | 4 2 1 2 | 21 16 | 834 | 0.011415 |
| 6 8 1 6 | 1 1 3 1 | 5 17 | 841 | -0.007759 |
| 6 5 1 7 | 1 2 3 1 | 5 19 | 887 | 0.009577 |
| 6 5 1 7 | 2 2 3 1 | 6 19 | 888 | 0.006960 |
| 6 5 1 7 | 1 3 2 1 | 3 20 | 908 | 0.007177 |
| 6 5 1 7 | 1 3 3 1 | 5 20 | 910 | 0.006869 |
| 6 5 1 7 | 1 6 2 1 | 3 23 | 977 | -0.007177 |
| 6 5 1 7 | 1 6 3 1 | 5 23 | 979 | -0.006869 |
| 5 5 2 7 | 2 1 1 1 | 8 18 | 867 | 0.007623 |
| 5 5 2 7 | 1 2 1 1 | 7 19 | 889 | 0.007855 |
| 5 5 2 7 | 2 2 1 1 | 8 19 | 890 | -0.008642 |
| 5 5 2 7 | 4 2 1 1 | 10 19 | 892 | 0.007855 |
| 2 5 5 7 | 2 2 2 1 | 17 19 | 899 | 0.008634 |
| 1 5 6 7 | 1 1 1 1 | 18 18 | 877 | 0.007362 |
| 1 5 6 7 | 2 1 1 1 | 19 18 | 878 | -0.006718 |
| 1 5 6 7 | 1 2 1 1 | 18 19 | 900 | -0.007188 |
| 1 5 6 7 | 2 2 1 1 | 19 19 | 901 | 0.007044 |
| 1 5 6 7 | 4 2 1 1 | 21 19 | 903 | 0.008634 |
| 1 5 6 7 | 1 3 1 1 | 18 20 | 923 | 0.005901 |
| 1 5 6 7 | 3 3 1 1 | 20 20 | 925 | -0.006833 |
| 1 5 6 7 | 1 6 1 1 | 18 23 | 992 | -0.005901 |
| 1 5 6 7 | 3 6 1 1 | 20 23 | 994 | 0.006833 |
| 7 1 1 2 | 1 2 2 1 | 3 8 | 1161 | -0.005434 |
| 7 6 1 5 | 2 2 3 2 | 6 16 | 1348 | -0.011218 |
| 8 6 2 5 | 1 2 1 2 | 7 16 | 1349 | 0.006178 |
| 5 6 3 5 | 2 2 1 2 | 9 16 | 1351 | 0.009880 |
| 5 6 3 5 | 5 2 1 2 | 12 16 | 1354 | -0.009880 |
| 3 6 5 5 | 2 2 2 2 | 17 16 | 1359 | 0.011548 |
| 1 6 7 5 | 2 2 1 2 | 20 16 | 1362 | 0.011415 |
| 1 6 7 5 | 5 2 1 2 | 23 16 | 1365 | -0.011415 |
| 7 5 1 6 | 1 1 3 1 | 5 17 | 1370 | 0.007759 |
| 7 5 1 6 | 1 2 2 1 | 3 18 | 1391 | 0.007177 |
| 7 5 1 6 | 1 2 3 1 | 5 18 | 1393 | 0.006869 |
| 7 5 1 6 | 1 4 3 1 | 5 20 | 1439 | -0.009577 |
| 7 5 1 6 | 2 4 3 1 | 6 20 | 1440 | -0.006960 |
| 7 5 1 6 | 1 5 2 1 | 3 21 | 1460 | 0.007177 |
| 7 5 1 6 | 1 5 3 1 | 5 21 | 1462 | 0.006869 |
| 8 5 2 6 | 1 3 1 1 | 7 19 | 1418 | -0.007623 |
| 8 5 2 6 | 1 4 1 1 | 7 20 | 1441 | 0.008642 |
| 5 5 3 6 | 2 4 1 1 | 9 20 | 1443 | 0.007855 |
| 5 5 3 6 | 5 4 1 1 | 12 20 | 1446 | -0.007855 |
| 3 5 5 6 | 2 2 2 1 | 17 18 | 1405 | 0.005901 |
| 3 5 5 6 | 2 3 2 1 | 17 19 | 1428 | -0.007362 |
| 3 5 5 6 | 2 4 2 1 | 17 20 | 1451 | 0.007188 |
| 3 5 5 6 | 2 5 2 1 | 17 21 | 1474 | 0.005901 |
| 4 5 6 6 | 1 3 1 1 | 18 19 | 1429 | 0.006718 |
| 4 5 6 6 | 1 4 1 1 | 18 20 | 1452 | -0.007044 |
| 1 5 7 6 | 1 2 1 1 | 19 18 | 1407 | -0.006833 |
| 1 5 7 6 | 2 4 1 1 | 20 20 | 1454 | 0.008634 |
| 1 5 7 6 | 5 4 1 1 | 23 20 | 1457 | -0.008634 |
| 1 5 7 6 | 1 5 1 1 | 19 21 | 1476 | -0.006833 |
| 8 5 1 5 | 1 1 2 2 | 2 26 | 1853 | 0.013613 |
| 8 5 1 5 | 1 2 3 2 | 3 27 | 1867 | 0.009539 |
| 8 5 1 5 | 1 6 3 2 | 3 31 | 1919 | 0.006909 |
| 7 5 2 5 | 1 2 1 2 | 4 27 | 1868 | 0.007045 |
| 7 5 2 5 | 2 2 1 2 | 5 27 | 1869 | -0.006174 |
| 6 5 3 5 | 1 1 1 2 | 6 26 | 1857 | 0.015727 |
| 6 5 3 5 | 1 2 1 2 | 6 27 | 1870 | 0.007839 |
| 6 5 3 5 | 2 6 1 2 | 7 31 | 1923 | -0.013613 |
| 4 5 5 5 | 1 1 1 2 | 8 26 | 1859 | 0.018218 |
| 4 5 5 5 | 1 2 2 2 | 9 27 | 1873 | -0.025363 |
| 3 5 6 5 | 2 6 1 1 | 11 25 | 1849 | 0.006909 |
| 3 5 6 5 | 2 2 1 2 | 11 27 | 1875 | -0.018188 |
| 3 5 6 5 | 2 6 1 2 | 11 31 | 1927 | -0.018218 |
| 2 5 7 5 | 2 6 1 2 | 13 31 | 1929 | -0.015727 |
| 8 6 1 6 | 1 2 1 1 | 1 33 | 1943 | 0.018188 |
| 8 6 1 6 | 1 2 3 1 | 3 33 | 1945 | 0.025363 |
| 4 6 5 6 | 1 1 1 1 | 8 32 | 1937 | -0.009539 |
| 4 6 5 6 | 1 1 2 1 | 9 32 | 1938 | -0.007045 |
| 3 6 6 6 | 1 1 1 1 | 10 32 | 1939 | 0.006174 |
| 3 6 6 6 | 2 1 1 1 | 11 32 | 1940 | 0.007839 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9960
Printed all single excitations greater than 0.198233
Printed all double excitations greater than 0.005306
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 31.0845 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1613 %
Double Excitation Contribution : 1.8387 %
||T1||/||T2|| : 7.3066
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 | | 0.699020 |
| 3 6 | 1 1 | 10 | | 0.699020 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 4 1 2 3 | 10 3 | 82 | -0.011569 |
| 5 4 1 1 | 6 1 2 3 | 12 3 | 84 | -0.011569 |
| 5 4 1 1 | 4 1 3 3 | 16 3 | 88 | -0.007452 |
| 5 4 1 1 | 6 1 3 3 | 18 3 | 90 | -0.007452 |
| 1 4 5 1 | 1 1 1 3 | 23 3 | 95 | 0.012969 |
| 1 4 5 1 | 3 1 1 3 | 25 3 | 97 | 0.012969 |
| 1 4 5 1 | 2 1 2 3 | 29 3 | 101 | 0.009526 |
| 1 4 5 1 | 4 1 2 3 | 31 3 | 103 | 0.009526 |
| 3 4 7 1 | 2 1 1 3 | 36 3 | 108 | 0.008110 |
| 5 3 1 2 | 2 1 1 1 | 2 4 | 110 | 0.008110 |
| 7 3 3 2 | 2 2 1 1 | 22 5 | 166 | 0.007878 |
| 1 3 5 2 | 2 2 1 1 | 24 5 | 168 | 0.007878 |
| 1 3 5 2 | 2 2 2 1 | 29 5 | 173 | -0.021636 |
| 1 3 5 2 | 4 2 2 1 | 31 5 | 175 | -0.021636 |
| 3 3 7 2 | 1 2 1 1 | 35 5 | 179 | -0.015614 |
| 5 2 1 3 | 1 1 1 1 | 1 6 | 181 | -0.015614 |
| 7 2 3 3 | 2 2 1 1 | 22 7 | 238 | 0.017346 |
| 1 2 5 3 | 2 2 1 1 | 24 7 | 240 | 0.013249 |
| 1 2 5 3 | 1 2 2 1 | 28 7 | 244 | 0.006046 |
| 1 2 5 3 | 3 2 2 1 | 30 7 | 246 | 0.007853 |
| 5 8 1 5 | 6 1 2 1 | 12 8 | 264 | 0.013249 |
| 5 8 1 5 | 2 1 3 1 | 14 8 | 266 | 0.017346 |
| 5 8 1 5 | 6 1 3 1 | 18 8 | 270 | 0.007853 |
| 6 8 2 5 | 2 1 1 1 | 20 8 | 272 | 0.006046 |
| 5 7 1 6 | 2 2 2 1 | 8 11 | 368 | -0.014172 |
| 5 7 1 6 | 4 2 2 1 | 10 11 | 370 | -0.014172 |
| 5 7 1 6 | 2 2 3 1 | 14 11 | 374 | -0.006699 |
| 5 7 1 6 | 4 2 3 1 | 16 11 | 376 | -0.006699 |
| 5 6 1 7 | 1 2 1 1 | 1 13 | 433 | 0.014949 |
| 5 6 1 7 | 3 2 1 1 | 3 13 | 435 | 0.011834 |
| 5 6 1 7 | 1 2 2 1 | 7 13 | 439 | 0.009091 |
| 5 6 1 7 | 3 2 2 1 | 9 13 | 441 | 0.011575 |
| 5 6 1 7 | 2 2 3 1 | 14 13 | 446 | -0.019516 |
| 5 6 1 7 | 4 2 3 1 | 16 13 | 448 | -0.025013 |
| 1 6 5 7 | 2 1 1 1 | 24 12 | 420 | -0.025013 |
| 1 6 5 7 | 4 1 1 1 | 26 12 | 422 | -0.019516 |
| 1 6 5 7 | 5 2 1 1 | 27 13 | 459 | 0.011834 |
| 1 6 5 7 | 2 2 2 1 | 29 13 | 461 | 0.014949 |
| 2 6 6 7 | 1 2 1 1 | 33 13 | 465 | 0.011575 |
| 3 6 7 7 | 1 2 1 1 | 35 13 | 467 | 0.009091 |
| 6 4 1 2 | 1 1 2 1 | 3 7 | 609 | -0.005537 |
| 6 7 1 5 | 1 2 2 2 | 3 16 | 816 | -0.005639 |
| 6 7 1 5 | 2 2 3 2 | 6 16 | 819 | 0.011017 |
| 5 7 2 5 | 1 2 1 2 | 7 16 | 820 | 0.009807 |
| 5 7 2 5 | 2 2 1 2 | 8 16 | 821 | -0.005833 |
| 5 7 2 5 | 4 2 1 2 | 10 16 | 823 | 0.009691 |
| 2 7 5 5 | 2 2 2 2 | 17 16 | 830 | 0.008622 |
| 1 7 6 5 | 1 2 1 2 | 18 16 | 831 | -0.011225 |
| 1 7 6 5 | 4 2 1 2 | 21 16 | 834 | 0.011261 |
| 6 8 1 6 | 1 1 3 1 | 5 17 | 841 | 0.007577 |
| 6 5 1 7 | 1 2 3 1 | 5 19 | 887 | -0.009920 |
| 6 5 1 7 | 2 2 3 1 | 6 19 | 888 | -0.006833 |
| 6 5 1 7 | 1 3 2 1 | 3 20 | 908 | -0.007148 |
| 6 5 1 7 | 1 3 3 1 | 5 20 | 910 | -0.006762 |
| 6 5 1 7 | 1 6 3 1 | 5 23 | 979 | 0.005510 |
| 5 5 2 7 | 2 1 1 1 | 8 18 | 867 | -0.006401 |
| 5 5 2 7 | 1 2 1 1 | 7 19 | 889 | -0.007653 |
| 5 5 2 7 | 2 2 1 1 | 8 19 | 890 | 0.007669 |
| 5 5 2 7 | 4 2 1 1 | 10 19 | 892 | -0.007624 |
| 2 5 5 7 | 2 2 2 1 | 17 19 | 899 | -0.008550 |
| 1 5 6 7 | 1 1 1 1 | 18 18 | 877 | -0.012672 |
| 1 5 6 7 | 2 1 1 1 | 19 18 | 878 | 0.010569 |
| 1 5 6 7 | 1 2 1 1 | 18 19 | 900 | 0.011769 |
| 1 5 6 7 | 2 2 1 1 | 19 19 | 901 | -0.012259 |
| 1 5 6 7 | 1 6 1 1 | 18 23 | 992 | -0.005674 |
| 1 5 6 7 | 3 6 1 1 | 20 23 | 994 | 0.006711 |
| 7 1 1 2 | 1 2 2 1 | 3 8 | 1161 | -0.005537 |
| 7 6 1 5 | 1 2 2 2 | 3 16 | 1345 | -0.005639 |
| 7 6 1 5 | 2 2 3 2 | 6 16 | 1348 | 0.011017 |
| 8 6 2 5 | 1 2 1 2 | 7 16 | 1349 | -0.005833 |
| 5 6 3 5 | 2 2 1 2 | 9 16 | 1351 | -0.009691 |
| 5 6 3 5 | 5 2 1 2 | 12 16 | 1354 | 0.009807 |
| 3 6 5 5 | 2 2 2 2 | 17 16 | 1359 | -0.011225 |
| 1 6 7 5 | 2 2 1 2 | 20 16 | 1362 | -0.011261 |
| 1 6 7 5 | 5 2 1 2 | 23 16 | 1365 | 0.008622 |
| 7 5 1 6 | 1 1 3 1 | 5 17 | 1370 | 0.007577 |
| 7 5 1 6 | 1 2 3 1 | 5 18 | 1393 | 0.005510 |
| 7 5 1 6 | 1 4 3 1 | 5 20 | 1439 | -0.009920 |
| 7 5 1 6 | 2 4 3 1 | 6 20 | 1440 | -0.006833 |
| 7 5 1 6 | 1 5 2 1 | 3 21 | 1460 | 0.007148 |
| 7 5 1 6 | 1 5 3 1 | 5 21 | 1462 | 0.006762 |
| 8 5 2 6 | 1 3 1 1 | 7 19 | 1418 | -0.006401 |
| 8 5 2 6 | 1 4 1 1 | 7 20 | 1441 | 0.007669 |
| 5 5 3 6 | 2 4 1 1 | 9 20 | 1443 | 0.007624 |
| 5 5 3 6 | 5 4 1 1 | 12 20 | 1446 | -0.007653 |
| 3 5 5 6 | 2 2 2 1 | 17 18 | 1405 | -0.005674 |
| 3 5 5 6 | 2 3 2 1 | 17 19 | 1428 | -0.012672 |
| 3 5 5 6 | 2 4 2 1 | 17 20 | 1451 | 0.011769 |
| 4 5 6 6 | 1 3 1 1 | 18 19 | 1429 | 0.010569 |
| 4 5 6 6 | 1 4 1 1 | 18 20 | 1452 | -0.012259 |
| 1 5 7 6 | 1 2 1 1 | 19 18 | 1407 | 0.006711 |
| 1 5 7 6 | 5 4 1 1 | 23 20 | 1457 | -0.008550 |
| 8 5 1 5 | 1 1 2 2 | 2 26 | 1853 | -0.013771 |
| 8 5 1 5 | 1 2 3 2 | 3 27 | 1867 | -0.009289 |
| 8 5 1 5 | 1 6 3 2 | 3 31 | 1919 | 0.006856 |
| 7 5 2 5 | 1 2 1 2 | 4 27 | 1868 | -0.007251 |
| 7 5 2 5 | 2 2 1 2 | 5 27 | 1869 | 0.006187 |
| 6 5 3 5 | 1 1 1 2 | 6 26 | 1857 | -0.020783 |
| 6 5 3 5 | 1 2 1 2 | 6 27 | 1870 | -0.007753 |
| 6 5 3 5 | 2 6 1 2 | 7 31 | 1923 | -0.013771 |
| 4 5 5 5 | 1 1 1 2 | 8 26 | 1859 | -0.018211 |
| 4 5 5 5 | 1 2 2 2 | 9 27 | 1873 | 0.025863 |
| 3 5 6 5 | 2 6 1 1 | 11 25 | 1849 | -0.006856 |
| 3 5 6 5 | 2 2 1 2 | 11 27 | 1875 | 0.017156 |
| 3 5 6 5 | 2 6 1 2 | 11 31 | 1927 | -0.018211 |
| 2 5 7 5 | 2 6 1 2 | 13 31 | 1929 | -0.020783 |
| 8 6 1 6 | 1 2 1 1 | 1 33 | 1943 | 0.017156 |
| 8 6 1 6 | 1 2 3 1 | 3 33 | 1945 | 0.025863 |
| 4 6 5 6 | 1 1 1 1 | 8 32 | 1937 | -0.009289 |
| 4 6 5 6 | 1 1 2 1 | 9 32 | 1938 | -0.007251 |
| 3 6 6 6 | 1 1 1 1 | 10 32 | 1939 | 0.006187 |
| 3 6 6 6 | 2 1 1 1 | 11 32 | 1940 | 0.007753 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9965
Printed all single excitations greater than 0.198153
Printed all double excitations greater than 0.005424
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.140002
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.140001 31.021008
Converged root to diff. 0.000001 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -197.116656062604278
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 31.0210 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2406 %
Double Excitation Contribution : 1.7594 %
||T1||/||T2|| : 7.4724
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 | | 0.698892 |
| 3 6 | 1 1 | 10 | | -0.698892 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 4 1 2 3 | 10 3 | 82 | 0.011591 |
| 5 4 1 1 | 6 1 2 3 | 12 3 | 84 | -0.011591 |
| 5 4 1 1 | 4 1 3 3 | 16 3 | 88 | 0.007237 |
| 5 4 1 1 | 6 1 3 3 | 18 3 | 90 | -0.007237 |
| 1 4 5 1 | 1 1 1 3 | 23 3 | 95 | -0.013048 |
| 1 4 5 1 | 3 1 1 3 | 25 3 | 97 | 0.013048 |
| 1 4 5 1 | 2 1 2 3 | 29 3 | 101 | -0.009226 |
| 1 4 5 1 | 4 1 2 3 | 31 3 | 103 | 0.009226 |
| 3 4 7 1 | 2 1 1 3 | 36 3 | 108 | -0.008071 |
| 5 3 1 2 | 2 1 1 1 | 2 4 | 110 | 0.008071 |
| 7 3 3 2 | 2 2 1 1 | 22 5 | 166 | -0.007839 |
| 1 3 5 2 | 2 2 1 1 | 24 5 | 168 | 0.007839 |
| 1 3 5 2 | 2 2 2 1 | 29 5 | 173 | 0.021456 |
| 1 3 5 2 | 4 2 2 1 | 31 5 | 175 | -0.021456 |
| 3 3 7 2 | 1 2 1 1 | 35 5 | 179 | 0.015265 |
| 5 2 1 3 | 1 1 1 1 | 1 6 | 181 | -0.015265 |
| 7 2 3 3 | 2 2 1 1 | 22 7 | 238 | -0.016868 |
| 1 2 5 3 | 2 2 1 1 | 24 7 | 240 | 0.012987 |
| 1 2 5 3 | 1 2 2 1 | 28 7 | 244 | -0.006249 |
| 1 2 5 3 | 3 2 2 1 | 30 7 | 246 | 0.007714 |
| 5 8 1 5 | 6 1 2 1 | 12 8 | 264 | -0.012987 |
| 5 8 1 5 | 2 1 3 1 | 14 8 | 266 | 0.016868 |
| 5 8 1 5 | 6 1 3 1 | 18 8 | 270 | -0.007714 |
| 6 8 2 5 | 2 1 1 1 | 20 8 | 272 | 0.006249 |
| 5 7 1 6 | 2 2 2 1 | 8 11 | 368 | 0.013688 |
| 5 7 1 6 | 4 2 2 1 | 10 11 | 370 | -0.013688 |
| 5 7 1 6 | 2 2 3 1 | 14 11 | 374 | 0.006618 |
| 5 7 1 6 | 4 2 3 1 | 16 11 | 376 | -0.006618 |
| 5 6 1 7 | 1 2 1 1 | 1 13 | 433 | -0.014864 |
| 5 6 1 7 | 3 2 1 1 | 3 13 | 435 | 0.011945 |
| 5 6 1 7 | 1 2 2 1 | 7 13 | 439 | -0.008890 |
| 5 6 1 7 | 3 2 2 1 | 9 13 | 441 | 0.010632 |
| 5 6 1 7 | 6 2 2 1 | 12 13 | 444 | -0.006909 |
| 5 6 1 7 | 2 2 3 1 | 14 13 | 446 | 0.017993 |
| 5 6 1 7 | 4 2 3 1 | 16 13 | 448 | -0.020484 |
| 6 6 2 7 | 1 2 1 1 | 19 13 | 451 | -0.007839 |
| 7 6 3 7 | 2 1 1 1 | 22 12 | 418 | 0.006909 |
| 7 6 3 7 | 2 2 1 1 | 22 13 | 454 | -0.011178 |
| 1 6 5 7 | 2 1 1 1 | 24 12 | 420 | 0.020484 |
| 1 6 5 7 | 4 1 1 1 | 26 12 | 422 | -0.017993 |
| 1 6 5 7 | 2 1 2 1 | 29 12 | 425 | 0.007839 |
| 1 6 5 7 | 3 1 2 1 | 30 12 | 426 | 0.011178 |
| 1 6 5 7 | 5 2 1 1 | 27 13 | 459 | -0.011945 |
| 1 6 5 7 | 2 2 2 1 | 29 13 | 461 | 0.014864 |
| 2 6 6 7 | 1 2 1 1 | 33 13 | 465 | -0.010632 |
| 3 6 7 7 | 1 2 1 1 | 35 13 | 467 | 0.008890 |
| 6 4 1 2 | 1 1 2 1 | 3 7 | 609 | 0.005434 |
| 6 7 1 5 | 2 2 3 2 | 6 16 | 819 | 0.011218 |
| 5 7 2 5 | 1 2 1 2 | 7 16 | 820 | 0.009880 |
| 5 7 2 5 | 2 2 1 2 | 8 16 | 821 | -0.006178 |
| 5 7 2 5 | 4 2 1 2 | 10 16 | 823 | 0.009880 |
| 2 7 5 5 | 2 2 2 2 | 17 16 | 830 | 0.011415 |
| 1 7 6 5 | 1 2 1 2 | 18 16 | 831 | -0.011548 |
| 1 7 6 5 | 4 2 1 2 | 21 16 | 834 | 0.011415 |
| 6 8 1 6 | 1 1 3 1 | 5 17 | 841 | -0.007759 |
| 6 5 1 7 | 1 2 3 1 | 5 19 | 887 | 0.009577 |
| 6 5 1 7 | 2 2 3 1 | 6 19 | 888 | 0.006960 |
| 6 5 1 7 | 1 3 2 1 | 3 20 | 908 | 0.007177 |
| 6 5 1 7 | 1 3 3 1 | 5 20 | 910 | 0.006869 |
| 6 5 1 7 | 1 6 2 1 | 3 23 | 977 | -0.007177 |
| 6 5 1 7 | 1 6 3 1 | 5 23 | 979 | -0.006869 |
| 5 5 2 7 | 2 1 1 1 | 8 18 | 867 | 0.007623 |
| 5 5 2 7 | 1 2 1 1 | 7 19 | 889 | 0.007855 |
| 5 5 2 7 | 2 2 1 1 | 8 19 | 890 | -0.008642 |
| 5 5 2 7 | 4 2 1 1 | 10 19 | 892 | 0.007855 |
| 2 5 5 7 | 2 2 2 1 | 17 19 | 899 | 0.008634 |
| 1 5 6 7 | 1 1 1 1 | 18 18 | 877 | 0.007362 |
| 1 5 6 7 | 2 1 1 1 | 19 18 | 878 | -0.006718 |
| 1 5 6 7 | 1 2 1 1 | 18 19 | 900 | -0.007188 |
| 1 5 6 7 | 2 2 1 1 | 19 19 | 901 | 0.007044 |
| 1 5 6 7 | 4 2 1 1 | 21 19 | 903 | 0.008634 |
| 1 5 6 7 | 1 3 1 1 | 18 20 | 923 | 0.005901 |
| 1 5 6 7 | 3 3 1 1 | 20 20 | 925 | -0.006833 |
| 1 5 6 7 | 1 6 1 1 | 18 23 | 992 | -0.005901 |
| 1 5 6 7 | 3 6 1 1 | 20 23 | 994 | 0.006833 |
| 7 1 1 2 | 1 2 2 1 | 3 8 | 1161 | -0.005434 |
| 7 6 1 5 | 2 2 3 2 | 6 16 | 1348 | -0.011218 |
| 8 6 2 5 | 1 2 1 2 | 7 16 | 1349 | 0.006178 |
| 5 6 3 5 | 2 2 1 2 | 9 16 | 1351 | 0.009880 |
| 5 6 3 5 | 5 2 1 2 | 12 16 | 1354 | -0.009880 |
| 3 6 5 5 | 2 2 2 2 | 17 16 | 1359 | 0.011548 |
| 1 6 7 5 | 2 2 1 2 | 20 16 | 1362 | 0.011415 |
| 1 6 7 5 | 5 2 1 2 | 23 16 | 1365 | -0.011415 |
| 7 5 1 6 | 1 1 3 1 | 5 17 | 1370 | 0.007759 |
| 7 5 1 6 | 1 2 2 1 | 3 18 | 1391 | 0.007177 |
| 7 5 1 6 | 1 2 3 1 | 5 18 | 1393 | 0.006869 |
| 7 5 1 6 | 1 4 3 1 | 5 20 | 1439 | -0.009577 |
| 7 5 1 6 | 2 4 3 1 | 6 20 | 1440 | -0.006960 |
| 7 5 1 6 | 1 5 2 1 | 3 21 | 1460 | 0.007177 |
| 7 5 1 6 | 1 5 3 1 | 5 21 | 1462 | 0.006869 |
| 8 5 2 6 | 1 3 1 1 | 7 19 | 1418 | -0.007623 |
| 8 5 2 6 | 1 4 1 1 | 7 20 | 1441 | 0.008642 |
| 5 5 3 6 | 2 4 1 1 | 9 20 | 1443 | 0.007855 |
| 5 5 3 6 | 5 4 1 1 | 12 20 | 1446 | -0.007855 |
| 3 5 5 6 | 2 2 2 1 | 17 18 | 1405 | 0.005901 |
| 3 5 5 6 | 2 3 2 1 | 17 19 | 1428 | -0.007362 |
| 3 5 5 6 | 2 4 2 1 | 17 20 | 1451 | 0.007188 |
| 3 5 5 6 | 2 5 2 1 | 17 21 | 1474 | 0.005901 |
| 4 5 6 6 | 1 3 1 1 | 18 19 | 1429 | 0.006718 |
| 4 5 6 6 | 1 4 1 1 | 18 20 | 1452 | -0.007044 |
| 1 5 7 6 | 1 2 1 1 | 19 18 | 1407 | -0.006833 |
| 1 5 7 6 | 2 4 1 1 | 20 20 | 1454 | 0.008634 |
| 1 5 7 6 | 5 4 1 1 | 23 20 | 1457 | -0.008634 |
| 1 5 7 6 | 1 5 1 1 | 19 21 | 1476 | -0.006833 |
| 8 5 1 5 | 1 1 2 2 | 2 26 | 1853 | 0.013613 |
| 8 5 1 5 | 1 2 3 2 | 3 27 | 1867 | 0.009539 |
| 8 5 1 5 | 1 6 3 2 | 3 31 | 1919 | 0.006909 |
| 7 5 2 5 | 1 2 1 2 | 4 27 | 1868 | 0.007045 |
| 7 5 2 5 | 2 2 1 2 | 5 27 | 1869 | -0.006174 |
| 6 5 3 5 | 1 1 1 2 | 6 26 | 1857 | 0.015727 |
| 6 5 3 5 | 1 2 1 2 | 6 27 | 1870 | 0.007839 |
| 6 5 3 5 | 2 6 1 2 | 7 31 | 1923 | -0.013613 |
| 4 5 5 5 | 1 1 1 2 | 8 26 | 1859 | 0.018218 |
| 4 5 5 5 | 1 2 2 2 | 9 27 | 1873 | -0.025363 |
| 3 5 6 5 | 2 6 1 1 | 11 25 | 1849 | 0.006909 |
| 3 5 6 5 | 2 2 1 2 | 11 27 | 1875 | -0.018188 |
| 3 5 6 5 | 2 6 1 2 | 11 31 | 1927 | -0.018218 |
| 2 5 7 5 | 2 6 1 2 | 13 31 | 1929 | -0.015727 |
| 8 6 1 6 | 1 2 1 1 | 1 33 | 1943 | 0.018188 |
| 8 6 1 6 | 1 2 3 1 | 3 33 | 1945 | 0.025363 |
| 4 6 5 6 | 1 1 1 1 | 8 32 | 1937 | -0.009539 |
| 4 6 5 6 | 1 1 2 1 | 9 32 | 1938 | -0.007045 |
| 3 6 6 6 | 1 1 1 1 | 10 32 | 1939 | 0.006174 |
| 3 6 6 6 | 2 1 1 1 | 11 32 | 1940 | 0.007839 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9960
Printed all single excitations greater than 0.198233
Printed all double excitations greater than 0.005306
*******************************************************************************
--------------------------
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= 2.037199
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.1043560703 30.0510573343
2 1.1412152650 31.0540470428
3 1.9117324082 52.0208850661
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -197.152301077651600
@@ 8 2 -197.115441882957953
@@ 8 3 -196.344924739781192
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 30.0511 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4515 %
Double Excitation Contribution (+/-): 0.1395 % / 0.4089 %
||T1||/||T2|| : 13.4658
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 | | 0.701542 |
| 3 6 | 1 1 | 10 | | 0.701542 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 4 1 2 3 | 10 3 | (-) 82 | -0.005750 |
| 5 4 1 1 | 6 1 2 3 | 12 3 | (-) 84 | -0.005750 |
| 5 4 1 1 | 4 1 3 3 | 16 3 | (-) 88 | -0.003421 |
| 5 4 1 1 | 6 1 3 3 | 18 3 | (-) 90 | -0.003421 |
| 1 4 5 1 | 1 1 1 3 | 23 3 | (-) 95 | 0.006423 |
| 1 4 5 1 | 3 1 1 3 | 25 3 | (-) 97 | 0.006423 |
| 1 4 5 1 | 2 1 2 3 | 29 3 | (+) 101 | 0.003566 |
| 1 4 5 1 | 2 1 2 3 | 29 3 | (-) 101 | 0.004423 |
| 1 4 5 1 | 4 1 2 3 | 31 3 | (+) 103 | 0.003566 |
| 1 4 5 1 | 4 1 2 3 | 31 3 | (-) 103 | 0.004423 |
| 3 4 7 1 | 2 1 1 3 | 36 3 | (-) 108 | 0.004028 |
| 5 3 1 2 | 2 1 1 1 | 2 4 | (-) 110 | 0.004028 |
| 7 3 3 2 | 2 2 1 1 | 22 5 | (-) 166 | 0.003889 |
| 1 3 5 2 | 2 2 1 1 | 24 5 | (-) 168 | 0.003889 |
| 1 3 5 2 | 2 2 2 1 | 29 5 | (-) 173 | -0.010753 |
| 1 3 5 2 | 4 2 2 1 | 31 5 | (-) 175 | -0.010753 |
| 3 3 7 2 | 1 2 1 1 | 35 5 | (+) 179 | -0.006981 |
| 3 3 7 2 | 1 2 1 1 | 35 5 | (-) 179 | -0.007121 |
| 5 2 1 3 | 1 1 1 1 | 1 6 | (+) 181 | -0.006981 |
| 5 2 1 3 | 1 1 1 1 | 1 6 | (-) 181 | -0.007121 |
| 7 2 3 3 | 2 2 1 1 | 22 7 | (-) 238 | 0.008338 |
| 1 2 5 3 | 2 2 1 1 | 24 7 | (-) 240 | 0.006222 |
| 1 2 5 3 | 1 2 2 1 | 28 7 | (+) 244 | 0.003809 |
| 1 2 5 3 | 3 2 2 1 | 30 7 | (-) 246 | 0.003989 |
| 5 8 1 5 | 6 1 2 1 | 12 8 | (+) 264 | 0.004312 |
| 5 8 1 5 | 6 1 2 1 | 12 8 | (-) 264 | 0.006222 |
| 5 8 1 5 | 2 1 3 1 | 14 8 | (-) 266 | 0.008338 |
| 5 8 1 5 | 6 1 3 1 | 18 8 | (-) 270 | 0.003989 |
| 5 7 1 6 | 2 2 2 1 | 8 11 | (-) 368 | -0.006935 |
| 5 7 1 6 | 4 2 2 1 | 10 11 | (-) 370 | -0.006935 |
| 5 7 1 6 | 2 2 3 1 | 14 11 | (+) 374 | -0.003746 |
| 5 7 1 6 | 4 2 3 1 | 16 11 | (+) 376 | -0.003746 |
| 5 6 1 7 | 1 2 1 1 | 1 13 | (-) 433 | 0.007276 |
| 5 6 1 7 | 3 2 1 1 | 3 13 | (+) 435 | 0.005466 |
| 5 6 1 7 | 3 2 1 1 | 3 13 | (-) 435 | 0.005892 |
| 5 6 1 7 | 1 2 2 1 | 7 13 | (-) 439 | 0.004005 |
| 5 6 1 7 | 3 2 2 1 | 9 13 | (+) 441 | 0.004375 |
| 5 6 1 7 | 3 2 2 1 | 9 13 | (-) 441 | 0.005138 |
| 5 6 1 7 | 2 2 3 1 | 14 13 | (-) 446 | -0.006042 |
| 5 6 1 7 | 4 2 3 1 | 16 13 | (-) 448 | -0.009324 |
| 6 6 2 7 | 2 2 1 1 | 20 13 | (-) 452 | -0.006738 |
| 7 6 3 7 | 2 2 1 1 | 22 13 | (-) 454 | -0.004931 |
| 1 6 5 7 | 2 1 1 1 | 24 12 | (-) 420 | -0.009324 |
| 1 6 5 7 | 4 1 1 1 | 26 12 | (-) 422 | -0.006042 |
| 1 6 5 7 | 3 1 2 1 | 30 12 | (-) 426 | -0.004931 |
| 1 6 5 7 | 5 1 2 1 | 32 12 | (+) 428 | -0.010548 |
| 1 6 5 7 | 5 1 2 1 | 32 12 | (-) 428 | -0.006738 |
| 1 6 5 7 | 5 2 1 1 | 27 13 | (+) 459 | 0.005466 |
| 1 6 5 7 | 5 2 1 1 | 27 13 | (-) 459 | 0.005892 |
| 1 6 5 7 | 2 2 2 1 | 29 13 | (+) 461 | 0.005451 |
| 1 6 5 7 | 2 2 2 1 | 29 13 | (-) 461 | 0.007276 |
| 2 6 6 7 | 1 2 1 1 | 33 13 | (-) 465 | 0.005138 |
| 3 6 7 7 | 1 2 1 1 | 35 13 | (-) 467 | 0.004005 |
| 6 4 1 2 | 1 1 2 1 | 3 7 | (+) 609 | 0.003051 |
| 6 4 1 2 | 1 1 3 1 | 5 7 | (+) 611 | -0.003679 |
| 6 1 1 3 | 1 1 2 1 | 3 8 | (+) 632 | -0.004018 |
| 6 1 1 3 | 1 1 3 1 | 5 8 | (+) 634 | 0.010382 |
| 6 7 1 5 | 2 2 3 2 | 6 16 | (-) 819 | -0.005492 |
| 5 7 2 5 | 1 2 1 2 | 7 16 | (-) 820 | -0.004969 |
| 5 7 2 5 | 3 2 1 2 | 9 16 | (+) 822 | 0.005855 |
| 5 7 2 5 | 4 2 1 2 | 10 16 | (-) 823 | -0.004729 |
| 2 7 5 5 | 2 2 2 2 | 17 16 | (+) 830 | 0.003089 |
| 2 7 5 5 | 2 2 2 2 | 17 16 | (-) 830 | -0.005684 |
| 1 7 6 5 | 1 2 1 2 | 18 16 | (-) 831 | 0.007372 |
| 1 7 6 5 | 2 2 1 2 | 19 16 | (+) 832 | 0.005321 |
| 1 7 6 5 | 2 2 1 2 | 19 16 | (-) 832 | -0.004339 |
| 1 7 6 5 | 4 2 1 2 | 21 16 | (-) 834 | -0.004218 |
| 6 8 1 6 | 1 1 3 1 | 5 17 | (-) 841 | 0.003813 |
| 6 5 1 7 | 1 1 3 1 | 5 18 | (-) 864 | -0.003212 |
| 6 5 1 7 | 2 2 3 1 | 6 19 | (-) 888 | 0.003492 |
| 6 5 1 7 | 1 6 2 1 | 3 23 | (-) 977 | 0.003616 |
| 6 5 1 7 | 1 6 3 1 | 5 23 | (-) 979 | 0.003494 |
| 5 5 2 7 | 2 1 1 1 | 8 18 | (-) 867 | 0.003793 |
| 5 5 2 7 | 1 2 1 1 | 7 19 | (-) 889 | 0.003756 |
| 5 5 2 7 | 2 2 1 1 | 8 19 | (-) 890 | -0.004298 |
| 5 5 2 7 | 4 2 1 1 | 10 19 | (-) 892 | 0.004007 |
| 5 5 2 7 | 3 3 1 1 | 9 20 | (+) 914 | 0.003079 |
| 1 5 6 7 | 1 1 1 1 | 18 18 | (-) 877 | 0.003602 |
| 1 5 6 7 | 2 1 1 1 | 19 18 | (-) 878 | -0.003398 |
| 1 5 6 7 | 1 2 1 1 | 18 19 | (-) 900 | -0.003498 |
| 1 5 6 7 | 2 2 1 1 | 19 19 | (-) 901 | 0.003579 |
| 1 5 6 7 | 4 2 1 1 | 21 19 | (+) 903 | -0.005289 |
| 1 5 6 7 | 4 2 1 1 | 21 19 | (-) 903 | 0.004343 |
| 1 5 6 7 | 3 3 1 1 | 20 20 | (-) 925 | -0.003432 |
| 7 1 1 2 | 1 2 2 1 | 3 8 | (+) 1161 | 0.003051 |
| 7 1 1 2 | 1 2 3 1 | 5 8 | (+) 1163 | -0.003679 |
| 7 1 1 2 | 1 3 2 1 | 3 9 | (+) 1184 | -0.004018 |
| 7 1 1 2 | 1 3 3 1 | 5 9 | (+) 1186 | 0.010382 |
| 7 6 1 5 | 2 2 3 2 | 6 16 | (-) 1348 | -0.005492 |
| 5 6 3 5 | 1 2 1 2 | 8 16 | (+) 1350 | 0.005855 |
| 5 6 3 5 | 2 2 1 2 | 9 16 | (-) 1351 | 0.004729 |
| 5 6 3 5 | 5 2 1 2 | 12 16 | (-) 1354 | -0.004969 |
| 3 6 5 5 | 2 2 2 2 | 17 16 | (-) 1359 | 0.007372 |
| 4 6 6 5 | 1 2 1 2 | 18 16 | (+) 1360 | 0.005321 |
| 4 6 6 5 | 1 2 1 2 | 18 16 | (-) 1360 | -0.004339 |
| 1 6 7 5 | 2 2 1 2 | 20 16 | (-) 1362 | 0.004218 |
| 1 6 7 5 | 5 2 1 2 | 23 16 | (+) 1365 | 0.003089 |
| 1 6 7 5 | 5 2 1 2 | 23 16 | (-) 1365 | -0.005684 |
| 7 5 1 6 | 1 1 3 1 | 5 17 | (-) 1370 | 0.003813 |
| 7 5 1 6 | 1 2 2 1 | 3 18 | (-) 1391 | 0.003616 |
| 7 5 1 6 | 1 2 3 1 | 5 18 | (-) 1393 | 0.003494 |
| 7 5 1 6 | 1 3 3 1 | 5 19 | (-) 1416 | -0.003212 |
| 7 5 1 6 | 2 4 3 1 | 6 20 | (-) 1440 | 0.003492 |
| 8 5 2 6 | 1 3 1 1 | 7 19 | (-) 1418 | 0.003793 |
| 8 5 2 6 | 1 4 1 1 | 7 20 | (-) 1441 | -0.004298 |
| 5 5 3 6 | 2 4 1 1 | 9 20 | (-) 1443 | -0.004007 |
| 5 5 3 6 | 5 4 1 1 | 12 20 | (-) 1446 | 0.003756 |
| 5 5 3 6 | 1 5 1 1 | 8 21 | (+) 1465 | -0.003079 |
| 3 5 5 6 | 2 3 2 1 | 17 19 | (-) 1428 | 0.003602 |
| 3 5 5 6 | 2 4 2 1 | 17 20 | (-) 1451 | -0.003498 |
| 4 5 6 6 | 1 3 1 1 | 18 19 | (-) 1429 | -0.003398 |
| 4 5 6 6 | 1 4 1 1 | 18 20 | (-) 1452 | 0.003579 |
| 1 5 7 6 | 2 4 1 1 | 20 20 | (-) 1454 | -0.004343 |
| 1 5 7 6 | 1 5 1 1 | 19 21 | (-) 1476 | 0.003432 |
| 4 1 5 1 | 1 5 2 3 | 9 15 | (+) 1717 | -0.004312 |
| 8 2 1 2 | 1 2 1 1 | 1 17 | (+) 1735 | -0.003809 |
| 8 5 1 5 | 1 1 2 2 | 2 26 | (-) 1853 | 0.007167 |
| 8 5 1 5 | 1 2 3 2 | 3 27 | (-) 1867 | 0.004820 |
| 8 5 1 5 | 1 6 3 2 | 3 31 | (-) 1919 | -0.003468 |
| 7 5 2 5 | 1 2 1 2 | 4 27 | (-) 1868 | 0.003734 |
| 7 5 2 5 | 2 2 1 2 | 5 27 | (-) 1869 | -0.003192 |
| 6 5 3 5 | 1 1 1 2 | 6 26 | (-) 1857 | 0.008181 |
| 6 5 3 5 | 2 1 1 2 | 7 26 | (+) 1858 | -0.005451 |
| 6 5 3 5 | 1 2 1 2 | 6 27 | (-) 1870 | 0.003916 |
| 6 5 3 5 | 2 5 1 2 | 7 30 | (+) 1910 | -0.004375 |
| 6 5 3 5 | 2 6 1 2 | 7 31 | (-) 1923 | 0.007167 |
| 4 5 5 5 | 1 1 1 2 | 8 26 | (-) 1859 | 0.005932 |
| 4 5 5 5 | 1 2 2 2 | 9 27 | (-) 1873 | -0.013337 |
| 3 5 6 5 | 2 6 1 1 | 11 25 | (-) 1849 | 0.003468 |
| 3 5 6 5 | 2 2 1 2 | 11 27 | (+) 1875 | 0.010548 |
| 3 5 6 5 | 2 2 1 2 | 11 27 | (-) 1875 | -0.008980 |
| 3 5 6 5 | 2 6 1 2 | 11 31 | (-) 1927 | 0.005932 |
| 2 5 7 5 | 2 6 1 2 | 13 31 | (-) 1929 | 0.008181 |
| 8 6 1 6 | 1 2 1 1 | 1 33 | (-) 1943 | -0.008980 |
| 8 6 1 6 | 1 2 3 1 | 3 33 | (-) 1945 | -0.013337 |
| 4 6 5 6 | 1 1 1 1 | 8 32 | (-) 1937 | 0.004820 |
| 4 6 5 6 | 1 1 2 1 | 9 32 | (-) 1938 | 0.003734 |
| 3 6 6 6 | 1 1 1 1 | 10 32 | (-) 1939 | -0.003192 |
| 3 6 6 6 | 2 1 1 1 | 11 32 | (-) 1940 | -0.003916 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9944
Printed all single excitations greater than 0.199451
Printed all double excitations greater than 0.002962
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 31.0540 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3652 %
Double Excitation Contribution (+/-): 0.1696 % / 0.4652 %
||T1||/||T2|| : 12.5110
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 | | -0.702828 |
| 3 6 | 1 1 | 10 | | 0.702829 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 4 1 2 3 | 10 3 | (-) 82 | -0.005838 |
| 5 4 1 1 | 6 1 2 3 | 12 3 | (-) 84 | 0.005838 |
| 5 4 1 1 | 4 1 3 3 | 16 3 | (-) 88 | -0.003658 |
| 5 4 1 1 | 6 1 3 3 | 18 3 | (-) 90 | 0.003658 |
| 1 4 5 1 | 1 1 1 3 | 23 3 | (-) 95 | 0.006498 |
| 1 4 5 1 | 3 1 1 3 | 25 3 | (-) 97 | -0.006498 |
| 1 4 5 1 | 2 1 2 3 | 29 3 | (+) 101 | 0.003779 |
| 1 4 5 1 | 2 1 2 3 | 29 3 | (-) 101 | 0.004716 |
| 1 4 5 1 | 4 1 2 3 | 31 3 | (+) 103 | -0.003779 |
| 1 4 5 1 | 4 1 2 3 | 31 3 | (-) 103 | -0.004716 |
| 3 4 7 1 | 2 1 1 3 | 36 3 | (-) 108 | 0.004101 |
| 5 3 1 2 | 2 1 1 1 | 2 4 | (-) 110 | -0.004101 |
| 7 3 3 2 | 2 2 1 1 | 22 5 | (-) 166 | 0.004027 |
| 1 3 5 2 | 2 2 1 1 | 24 5 | (-) 168 | -0.004028 |
| 1 3 5 2 | 2 2 2 1 | 29 5 | (-) 173 | -0.010974 |
| 1 3 5 2 | 4 2 2 1 | 31 5 | (-) 175 | 0.010974 |
| 3 3 7 2 | 1 2 1 1 | 35 5 | (+) 179 | -0.007350 |
| 3 3 7 2 | 1 2 1 1 | 35 5 | (-) 179 | -0.007576 |
| 5 2 1 3 | 1 1 1 1 | 1 6 | (+) 181 | 0.007350 |
| 5 2 1 3 | 1 1 1 1 | 1 6 | (-) 181 | 0.007576 |
| 7 2 3 3 | 2 2 1 1 | 22 7 | (-) 238 | 0.008670 |
| 1 2 5 3 | 2 2 1 1 | 24 7 | (-) 240 | -0.006426 |
| 1 2 5 3 | 1 2 2 1 | 28 7 | (+) 244 | 0.003765 |
| 1 2 5 3 | 3 2 2 1 | 30 7 | (-) 246 | -0.004177 |
| 5 8 1 5 | 6 1 2 1 | 12 8 | (+) 264 | 0.004518 |
| 5 8 1 5 | 6 1 2 1 | 12 8 | (-) 264 | 0.006426 |
| 5 8 1 5 | 2 1 3 1 | 14 8 | (-) 266 | -0.008670 |
| 5 8 1 5 | 6 1 3 1 | 18 8 | (-) 270 | 0.004177 |
| 5 7 1 6 | 2 2 2 1 | 8 11 | (-) 368 | -0.007247 |
| 5 7 1 6 | 4 2 2 1 | 10 11 | (-) 370 | 0.007247 |
| 5 7 1 6 | 2 2 3 1 | 14 11 | (+) 374 | -0.004046 |
| 5 7 1 6 | 4 2 3 1 | 16 11 | (+) 376 | 0.004046 |
| 5 6 1 7 | 1 2 1 1 | 1 13 | (-) 433 | 0.007412 |
| 5 6 1 7 | 3 2 1 1 | 3 13 | (+) 435 | -0.005857 |
| 5 6 1 7 | 3 2 1 1 | 3 13 | (-) 435 | -0.005916 |
| 5 6 1 7 | 1 2 2 1 | 7 13 | (-) 439 | 0.004251 |
| 5 6 1 7 | 3 2 2 1 | 9 13 | (+) 441 | -0.005232 |
| 5 6 1 7 | 3 2 2 1 | 9 13 | (-) 441 | -0.005754 |
| 5 6 1 7 | 6 2 2 1 | 12 13 | (-) 444 | -0.003498 |
| 5 6 1 7 | 2 2 3 1 | 14 13 | (-) 446 | -0.006842 |
| 5 6 1 7 | 4 2 3 1 | 16 13 | (-) 448 | 0.011754 |
| 6 6 2 7 | 1 2 1 1 | 19 13 | (-) 451 | -0.003944 |
| 6 6 2 7 | 2 2 1 1 | 20 13 | (-) 452 | -0.007159 |
| 7 6 3 7 | 2 1 1 1 | 22 12 | (-) 418 | 0.003498 |
| 1 6 5 7 | 2 1 1 1 | 24 12 | (-) 420 | -0.011754 |
| 1 6 5 7 | 4 1 1 1 | 26 12 | (-) 422 | 0.006842 |
| 1 6 5 7 | 2 1 2 1 | 29 12 | (-) 425 | 0.003944 |
| 1 6 5 7 | 5 1 2 1 | 32 12 | (+) 428 | 0.011331 |
| 1 6 5 7 | 5 1 2 1 | 32 12 | (-) 428 | 0.007159 |
| 1 6 5 7 | 5 2 1 1 | 27 13 | (+) 459 | 0.005857 |
| 1 6 5 7 | 5 2 1 1 | 27 13 | (-) 459 | 0.005916 |
| 1 6 5 7 | 2 2 2 1 | 29 13 | (+) 461 | -0.005588 |
| 1 6 5 7 | 2 2 2 1 | 29 13 | (-) 461 | -0.007412 |
| 2 6 6 7 | 1 2 1 1 | 33 13 | (-) 465 | 0.005754 |
| 3 6 7 7 | 1 2 1 1 | 35 13 | (-) 467 | -0.004251 |
| 6 4 1 2 | 1 1 3 1 | 5 7 | (+) 611 | -0.003850 |
| 6 1 1 3 | 1 1 2 1 | 3 8 | (+) 632 | -0.004002 |
| 6 1 1 3 | 1 1 3 1 | 5 8 | (+) 634 | 0.010556 |
| 6 7 1 5 | 2 2 3 2 | 6 16 | (-) 819 | 0.005657 |
| 5 7 2 5 | 1 2 1 2 | 7 16 | (-) 820 | 0.004944 |
| 5 7 2 5 | 3 2 1 2 | 9 16 | (+) 822 | -0.005950 |
| 5 7 2 5 | 4 2 1 2 | 10 16 | (-) 823 | 0.004944 |
| 2 7 5 5 | 2 2 2 2 | 17 16 | (-) 830 | 0.004390 |
| 1 7 6 5 | 1 2 1 2 | 18 16 | (-) 831 | -0.007955 |
| 1 7 6 5 | 2 2 1 2 | 19 16 | (+) 832 | -0.005571 |
| 1 7 6 5 | 2 2 1 2 | 19 16 | (-) 832 | 0.004676 |
| 1 7 6 5 | 4 2 1 2 | 21 16 | (-) 834 | 0.004390 |
| 6 8 1 6 | 1 1 3 1 | 5 17 | (-) 841 | 0.003859 |
| 6 5 1 7 | 1 1 3 1 | 5 18 | (-) 864 | -0.003197 |
| 6 5 1 7 | 2 2 3 1 | 6 19 | (-) 888 | 0.003565 |
| 5 5 2 7 | 2 1 1 1 | 8 18 | (-) 867 | 0.003601 |
| 5 5 2 7 | 1 2 1 1 | 7 19 | (-) 889 | 0.003898 |
| 5 5 2 7 | 2 2 1 1 | 8 19 | (-) 890 | -0.004182 |
| 5 5 2 7 | 4 2 1 1 | 10 19 | (-) 892 | 0.003898 |
| 1 5 6 7 | 1 1 1 1 | 18 18 | (+) 877 | -0.007490 |
| 1 5 6 7 | 1 1 1 1 | 18 18 | (-) 877 | 0.006993 |
| 1 5 6 7 | 2 1 1 1 | 19 18 | (+) 878 | 0.006630 |
| 1 5 6 7 | 2 1 1 1 | 19 18 | (-) 878 | -0.005356 |
| 1 5 6 7 | 1 2 1 1 | 18 19 | (+) 900 | 0.008132 |
| 1 5 6 7 | 1 2 1 1 | 18 19 | (-) 900 | -0.006629 |
| 1 5 6 7 | 2 2 1 1 | 19 19 | (+) 901 | -0.007530 |
| 1 5 6 7 | 2 2 1 1 | 19 19 | (-) 901 | 0.006516 |
| 7 1 1 2 | 1 2 3 1 | 5 8 | (+) 1163 | 0.003850 |
| 7 1 1 2 | 1 3 2 1 | 3 9 | (+) 1184 | 0.004002 |
| 7 1 1 2 | 1 3 3 1 | 5 9 | (+) 1186 | -0.010555 |
| 7 6 1 5 | 2 2 3 2 | 6 16 | (-) 1348 | -0.005657 |
| 5 6 3 5 | 1 2 1 2 | 8 16 | (+) 1350 | 0.005950 |
| 5 6 3 5 | 2 2 1 2 | 9 16 | (-) 1351 | 0.004944 |
| 5 6 3 5 | 5 2 1 2 | 12 16 | (-) 1354 | -0.004944 |
| 3 6 5 5 | 2 2 2 2 | 17 16 | (-) 1359 | 0.007955 |
| 4 6 6 5 | 1 2 1 2 | 18 16 | (+) 1360 | 0.005571 |
| 4 6 6 5 | 1 2 1 2 | 18 16 | (-) 1360 | -0.004676 |
| 1 6 7 5 | 2 2 1 2 | 20 16 | (-) 1362 | 0.004390 |
| 1 6 7 5 | 5 2 1 2 | 23 16 | (-) 1365 | -0.004390 |
| 7 5 1 6 | 1 1 3 1 | 5 17 | (-) 1370 | -0.003859 |
| 7 5 1 6 | 1 3 3 1 | 5 19 | (-) 1416 | 0.003197 |
| 7 5 1 6 | 2 4 3 1 | 6 20 | (-) 1440 | -0.003565 |
| 8 5 2 6 | 1 3 1 1 | 7 19 | (-) 1418 | -0.003601 |
| 8 5 2 6 | 1 4 1 1 | 7 20 | (-) 1441 | 0.004182 |
| 5 5 3 6 | 2 4 1 1 | 9 20 | (-) 1443 | 0.003898 |
| 5 5 3 6 | 5 4 1 1 | 12 20 | (-) 1446 | -0.003898 |
| 3 5 5 6 | 2 3 2 1 | 17 19 | (-) 1428 | -0.006993 |
| 3 5 5 6 | 2 4 2 1 | 17 20 | (-) 1451 | 0.006629 |
| 4 5 6 6 | 1 3 1 1 | 18 19 | (-) 1429 | 0.005356 |
| 4 5 6 6 | 1 4 1 1 | 18 20 | (-) 1452 | -0.006516 |
| 4 1 5 1 | 1 5 2 3 | 9 15 | (+) 1717 | 0.004518 |
| 8 2 1 2 | 1 2 1 1 | 1 17 | (+) 1735 | 0.003765 |
| 8 5 1 5 | 1 1 2 2 | 2 26 | (-) 1853 | 0.007251 |
| 8 5 1 5 | 1 2 3 2 | 3 27 | (-) 1867 | 0.004751 |
| 8 5 1 5 | 1 6 3 2 | 3 31 | (-) 1919 | 0.003498 |
| 7 5 2 5 | 1 2 1 2 | 4 27 | (-) 1868 | 0.003771 |
| 7 5 2 5 | 2 2 1 2 | 5 27 | (-) 1869 | -0.003210 |
| 6 5 3 5 | 1 1 1 2 | 6 26 | (-) 1857 | 0.010753 |
| 6 5 3 5 | 2 1 1 2 | 7 26 | (+) 1858 | -0.005588 |
| 6 5 3 5 | 1 2 1 2 | 6 27 | (-) 1870 | 0.003944 |
| 6 5 3 5 | 2 5 1 2 | 7 30 | (+) 1910 | -0.005232 |
| 6 5 3 5 | 2 6 1 2 | 7 31 | (-) 1923 | -0.007251 |
| 4 5 5 5 | 1 1 1 2 | 8 26 | (-) 1859 | 0.005841 |
| 4 5 5 5 | 1 2 2 2 | 9 27 | (-) 1873 | -0.013753 |
| 3 5 6 5 | 2 6 1 1 | 11 25 | (-) 1849 | 0.003498 |
| 3 5 6 5 | 2 2 1 2 | 11 27 | (+) 1875 | 0.011332 |
| 3 5 6 5 | 2 2 1 2 | 11 27 | (-) 1875 | -0.008446 |
| 3 5 6 5 | 2 6 1 2 | 11 31 | (-) 1927 | -0.005841 |
| 2 5 7 5 | 2 6 1 2 | 13 31 | (-) 1929 | -0.010753 |
| 8 6 1 6 | 1 2 1 1 | 1 33 | (-) 1943 | 0.008446 |
| 8 6 1 6 | 1 2 3 1 | 3 33 | (-) 1945 | 0.013753 |
| 4 6 5 6 | 1 1 1 1 | 8 32 | (-) 1937 | -0.004751 |
| 4 6 5 6 | 1 1 2 1 | 9 32 | (-) 1938 | -0.003771 |
| 3 6 6 6 | 1 1 1 1 | 10 32 | (-) 1939 | 0.003210 |
| 3 6 6 6 | 2 1 1 1 | 11 32 | (-) 1940 | 0.003944 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9965
Printed all single excitations greater than 0.199364
Printed all double excitations greater than 0.003187
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 52.0209 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1131 %
Double Excitation Contribution (+/-): 0.0901 % / 99.7968 %
||T1||/||T2|| : 0.0336
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 | | 0.013421 |
| 3 6 | 1 1 | 10 | | 0.013425 |
| 6 3 | 1 1 | 6 | | -0.019622 |
| 7 2 | 1 1 | 4 | | -0.019625 |
+-----------------------------------------------------------------------------+
| 1 5 6 7 | 1 1 1 1 | 18 18 | (-) 877 | -0.691328 |
| 3 5 5 6 | 2 3 2 1 | 17 19 | (-) 1428 | -0.691363 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9783
Printed all single excitations greater than 0.006726
Printed all double excitations greater than 0.199887
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= 1.911732
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.104311 30.049841
2 1.141171 31.052830
3 1.916357 52.146715
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= 1.916357
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.104315 30.049929
2 1.141174 31.052927
3 1.916192 52.142226
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= 1.916192
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.104314 30.049926
2 1.141174 31.052924
3 1.916197 52.142386
Converged root to diff. -0.000006 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -196.340459668325394
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 30.0499 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4526 %
Double Excitation Contribution (+/-): 0.1392 % / 0.4082 %
||T1||/||T2|| : 13.4792
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 | | 0.701549 |
| 3 6 | 1 1 | 10 | | 0.701548 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 4 1 2 3 | 10 3 | (-) 82 | -0.005745 |
| 5 4 1 1 | 6 1 2 3 | 12 3 | (-) 84 | -0.005745 |
| 5 4 1 1 | 4 1 3 3 | 16 3 | (-) 88 | -0.003415 |
| 5 4 1 1 | 6 1 3 3 | 18 3 | (-) 90 | -0.003415 |
| 1 4 5 1 | 1 1 1 3 | 23 3 | (-) 95 | 0.006419 |
| 1 4 5 1 | 3 1 1 3 | 25 3 | (-) 97 | 0.006419 |
| 1 4 5 1 | 2 1 2 3 | 29 3 | (+) 101 | 0.003564 |
| 1 4 5 1 | 2 1 2 3 | 29 3 | (-) 101 | 0.004419 |
| 1 4 5 1 | 4 1 2 3 | 31 3 | (+) 103 | 0.003564 |
| 1 4 5 1 | 4 1 2 3 | 31 3 | (-) 103 | 0.004419 |
| 3 4 7 1 | 2 1 1 3 | 36 3 | (-) 108 | 0.004027 |
| 5 3 1 2 | 2 1 1 1 | 2 4 | (-) 110 | 0.004027 |
| 7 3 3 2 | 2 2 1 1 | 22 5 | (-) 166 | 0.003883 |
| 1 3 5 2 | 2 2 1 1 | 24 5 | (-) 168 | 0.003883 |
| 1 3 5 2 | 2 2 2 1 | 29 5 | (-) 173 | -0.010744 |
| 1 3 5 2 | 4 2 2 1 | 31 5 | (-) 175 | -0.010744 |
| 3 3 7 2 | 1 2 1 1 | 35 5 | (+) 179 | -0.006971 |
| 3 3 7 2 | 1 2 1 1 | 35 5 | (-) 179 | -0.007111 |
| 5 2 1 3 | 1 1 1 1 | 1 6 | (+) 181 | -0.006971 |
| 5 2 1 3 | 1 1 1 1 | 1 6 | (-) 181 | -0.007111 |
| 7 2 3 3 | 2 2 1 1 | 22 7 | (-) 238 | 0.008330 |
| 1 2 5 3 | 2 2 1 1 | 24 7 | (-) 240 | 0.006215 |
| 1 2 5 3 | 1 2 2 1 | 28 7 | (+) 244 | 0.003804 |
| 1 2 5 3 | 3 2 2 1 | 30 7 | (-) 246 | 0.003980 |
| 5 8 1 5 | 6 1 2 1 | 12 8 | (+) 264 | 0.004302 |
| 5 8 1 5 | 6 1 2 1 | 12 8 | (-) 264 | 0.006215 |
| 5 8 1 5 | 2 1 3 1 | 14 8 | (-) 266 | 0.008330 |
| 5 8 1 5 | 6 1 3 1 | 18 8 | (-) 270 | 0.003980 |
| 5 7 1 6 | 2 2 2 1 | 8 11 | (-) 368 | -0.006928 |
| 5 7 1 6 | 4 2 2 1 | 10 11 | (-) 370 | -0.006928 |
| 5 7 1 6 | 2 2 3 1 | 14 11 | (+) 374 | -0.003739 |
| 5 7 1 6 | 4 2 3 1 | 16 11 | (+) 376 | -0.003739 |
| 5 6 1 7 | 1 2 1 1 | 1 13 | (-) 433 | 0.007272 |
| 5 6 1 7 | 3 2 1 1 | 3 13 | (+) 435 | 0.005462 |
| 5 6 1 7 | 3 2 1 1 | 3 13 | (-) 435 | 0.005888 |
| 5 6 1 7 | 1 2 2 1 | 7 13 | (-) 439 | 0.004001 |
| 5 6 1 7 | 3 2 2 1 | 9 13 | (+) 441 | 0.004371 |
| 5 6 1 7 | 3 2 2 1 | 9 13 | (-) 441 | 0.005134 |
| 5 6 1 7 | 2 2 3 1 | 14 13 | (-) 446 | -0.006032 |
| 5 6 1 7 | 4 2 3 1 | 16 13 | (-) 448 | -0.009312 |
| 6 6 2 7 | 2 2 1 1 | 20 13 | (-) 452 | -0.006723 |
| 7 6 3 7 | 2 2 1 1 | 22 13 | (-) 454 | -0.004918 |
| 1 6 5 7 | 2 1 1 1 | 24 12 | (-) 420 | -0.009312 |
| 1 6 5 7 | 4 1 1 1 | 26 12 | (-) 422 | -0.006032 |
| 1 6 5 7 | 3 1 2 1 | 30 12 | (-) 426 | -0.004918 |
| 1 6 5 7 | 5 1 2 1 | 32 12 | (+) 428 | -0.010526 |
| 1 6 5 7 | 5 1 2 1 | 32 12 | (-) 428 | -0.006723 |
| 1 6 5 7 | 5 2 1 1 | 27 13 | (+) 459 | 0.005462 |
| 1 6 5 7 | 5 2 1 1 | 27 13 | (-) 459 | 0.005888 |
| 1 6 5 7 | 2 2 2 1 | 29 13 | (+) 461 | 0.005448 |
| 1 6 5 7 | 2 2 2 1 | 29 13 | (-) 461 | 0.007272 |
| 2 6 6 7 | 1 2 1 1 | 33 13 | (-) 465 | 0.005134 |
| 3 6 7 7 | 1 2 1 1 | 35 13 | (-) 467 | 0.004001 |
| 6 4 1 2 | 1 1 2 1 | 3 7 | (+) 609 | 0.003047 |
| 6 4 1 2 | 1 1 3 1 | 5 7 | (+) 611 | -0.003672 |
| 6 1 1 3 | 1 1 2 1 | 3 8 | (+) 632 | -0.004016 |
| 6 1 1 3 | 1 1 3 1 | 5 8 | (+) 634 | 0.010371 |
| 6 7 1 5 | 2 2 3 2 | 6 16 | (-) 819 | -0.005490 |
| 5 7 2 5 | 1 2 1 2 | 7 16 | (-) 820 | -0.004967 |
| 5 7 2 5 | 3 2 1 2 | 9 16 | (+) 822 | 0.005848 |
| 5 7 2 5 | 4 2 1 2 | 10 16 | (-) 823 | -0.004727 |
| 2 7 5 5 | 2 2 2 2 | 17 16 | (+) 830 | 0.003089 |
| 2 7 5 5 | 2 2 2 2 | 17 16 | (-) 830 | -0.005683 |
| 1 7 6 5 | 1 2 1 2 | 18 16 | (-) 831 | 0.007361 |
| 1 7 6 5 | 2 2 1 2 | 19 16 | (+) 832 | 0.005314 |
| 1 7 6 5 | 2 2 1 2 | 19 16 | (-) 832 | -0.004334 |
| 1 7 6 5 | 4 2 1 2 | 21 16 | (-) 834 | -0.004217 |
| 6 8 1 6 | 1 1 3 1 | 5 17 | (-) 841 | 0.003812 |
| 6 5 1 7 | 1 1 3 1 | 5 18 | (-) 864 | -0.003207 |
| 6 5 1 7 | 2 2 3 1 | 6 19 | (-) 888 | 0.003490 |
| 6 5 1 7 | 1 6 2 1 | 3 23 | (-) 977 | 0.003615 |
| 6 5 1 7 | 1 6 3 1 | 5 23 | (-) 979 | 0.003493 |
| 5 5 2 7 | 2 1 1 1 | 8 18 | (-) 867 | 0.003788 |
| 5 5 2 7 | 1 2 1 1 | 7 19 | (-) 889 | 0.003754 |
| 5 5 2 7 | 2 2 1 1 | 8 19 | (-) 890 | -0.004290 |
| 5 5 2 7 | 4 2 1 1 | 10 19 | (-) 892 | 0.004005 |
| 5 5 2 7 | 3 3 1 1 | 9 20 | (+) 914 | 0.003078 |
| 1 5 6 7 | 1 1 1 1 | 18 18 | (-) 877 | 0.003582 |
| 1 5 6 7 | 2 1 1 1 | 19 18 | (-) 878 | -0.003395 |
| 1 5 6 7 | 1 2 1 1 | 18 19 | (-) 900 | -0.003485 |
| 1 5 6 7 | 2 2 1 1 | 19 19 | (-) 901 | 0.003575 |
| 1 5 6 7 | 4 2 1 1 | 21 19 | (+) 903 | -0.005287 |
| 1 5 6 7 | 4 2 1 1 | 21 19 | (-) 903 | 0.004341 |
| 1 5 6 7 | 3 3 1 1 | 20 20 | (-) 925 | -0.003431 |
| 7 1 1 2 | 1 2 2 1 | 3 8 | (+) 1161 | 0.003047 |
| 7 1 1 2 | 1 2 3 1 | 5 8 | (+) 1163 | -0.003672 |
| 7 1 1 2 | 1 3 2 1 | 3 9 | (+) 1184 | -0.004016 |
| 7 1 1 2 | 1 3 3 1 | 5 9 | (+) 1186 | 0.010371 |
| 7 6 1 5 | 2 2 3 2 | 6 16 | (-) 1348 | -0.005490 |
| 5 6 3 5 | 1 2 1 2 | 8 16 | (+) 1350 | 0.005848 |
| 5 6 3 5 | 2 2 1 2 | 9 16 | (-) 1351 | 0.004727 |
| 5 6 3 5 | 5 2 1 2 | 12 16 | (-) 1354 | -0.004967 |
| 3 6 5 5 | 2 2 2 2 | 17 16 | (-) 1359 | 0.007361 |
| 4 6 6 5 | 1 2 1 2 | 18 16 | (+) 1360 | 0.005314 |
| 4 6 6 5 | 1 2 1 2 | 18 16 | (-) 1360 | -0.004334 |
| 1 6 7 5 | 2 2 1 2 | 20 16 | (-) 1362 | 0.004217 |
| 1 6 7 5 | 5 2 1 2 | 23 16 | (+) 1365 | 0.003089 |
| 1 6 7 5 | 5 2 1 2 | 23 16 | (-) 1365 | -0.005683 |
| 7 5 1 6 | 1 1 3 1 | 5 17 | (-) 1370 | 0.003812 |
| 7 5 1 6 | 1 2 2 1 | 3 18 | (-) 1391 | 0.003615 |
| 7 5 1 6 | 1 2 3 1 | 5 18 | (-) 1393 | 0.003493 |
| 7 5 1 6 | 1 3 3 1 | 5 19 | (-) 1416 | -0.003207 |
| 7 5 1 6 | 2 4 3 1 | 6 20 | (-) 1440 | 0.003490 |
| 8 5 2 6 | 1 3 1 1 | 7 19 | (-) 1418 | 0.003788 |
| 8 5 2 6 | 1 4 1 1 | 7 20 | (-) 1441 | -0.004290 |
| 5 5 3 6 | 2 4 1 1 | 9 20 | (-) 1443 | -0.004005 |
| 5 5 3 6 | 5 4 1 1 | 12 20 | (-) 1446 | 0.003754 |
| 5 5 3 6 | 1 5 1 1 | 8 21 | (+) 1465 | -0.003078 |
| 3 5 5 6 | 2 3 2 1 | 17 19 | (-) 1428 | 0.003582 |
| 3 5 5 6 | 2 4 2 1 | 17 20 | (-) 1451 | -0.003485 |
| 4 5 6 6 | 1 3 1 1 | 18 19 | (-) 1429 | -0.003395 |
| 4 5 6 6 | 1 4 1 1 | 18 20 | (-) 1452 | 0.003575 |
| 1 5 7 6 | 2 4 1 1 | 20 20 | (-) 1454 | -0.004341 |
| 1 5 7 6 | 1 5 1 1 | 19 21 | (-) 1476 | 0.003431 |
| 4 1 5 1 | 1 5 2 3 | 9 15 | (+) 1717 | -0.004302 |
| 8 2 1 2 | 1 2 1 1 | 1 17 | (+) 1735 | -0.003804 |
| 8 5 1 5 | 1 1 2 2 | 2 26 | (-) 1853 | 0.007160 |
| 8 5 1 5 | 1 2 3 2 | 3 27 | (-) 1867 | 0.004815 |
| 8 5 1 5 | 1 6 3 2 | 3 31 | (-) 1919 | -0.003467 |
| 7 5 2 5 | 1 2 1 2 | 4 27 | (-) 1868 | 0.003730 |
| 7 5 2 5 | 2 2 1 2 | 5 27 | (-) 1869 | -0.003192 |
| 6 5 3 5 | 1 1 1 2 | 6 26 | (-) 1857 | 0.008173 |
| 6 5 3 5 | 2 1 1 2 | 7 26 | (+) 1858 | -0.005448 |
| 6 5 3 5 | 1 2 1 2 | 6 27 | (-) 1870 | 0.003915 |
| 6 5 3 5 | 2 5 1 2 | 7 30 | (+) 1910 | -0.004371 |
| 6 5 3 5 | 2 6 1 2 | 7 31 | (-) 1923 | 0.007160 |
| 4 5 5 5 | 1 1 1 2 | 8 26 | (-) 1859 | 0.005922 |
| 4 5 5 5 | 1 2 2 2 | 9 27 | (-) 1873 | -0.013325 |
| 3 5 6 5 | 2 6 1 1 | 11 25 | (-) 1849 | 0.003467 |
| 3 5 6 5 | 2 2 1 2 | 11 27 | (+) 1875 | 0.010526 |
| 3 5 6 5 | 2 2 1 2 | 11 27 | (-) 1875 | -0.008970 |
| 3 5 6 5 | 2 6 1 2 | 11 31 | (-) 1927 | 0.005922 |
| 2 5 7 5 | 2 6 1 2 | 13 31 | (-) 1929 | 0.008173 |
| 8 6 1 6 | 1 2 1 1 | 1 33 | (-) 1943 | -0.008970 |
| 8 6 1 6 | 1 2 3 1 | 3 33 | (-) 1945 | -0.013325 |
| 4 6 5 6 | 1 1 1 1 | 8 32 | (-) 1937 | 0.004815 |
| 4 6 5 6 | 1 1 2 1 | 9 32 | (-) 1938 | 0.003730 |
| 3 6 6 6 | 1 1 1 1 | 10 32 | (-) 1939 | -0.003192 |
| 3 6 6 6 | 2 1 1 1 | 11 32 | (-) 1940 | -0.003915 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9944
Printed all single excitations greater than 0.199452
Printed all double excitations greater than 0.002959
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 31.0529 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3666 %
Double Excitation Contribution (+/-): 0.1691 % / 0.4643 %
||T1||/||T2|| : 12.5251
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 | | -0.702837 |
| 3 6 | 1 1 | 10 | | 0.702838 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 4 1 2 3 | 10 3 | (-) 82 | -0.005831 |
| 5 4 1 1 | 6 1 2 3 | 12 3 | (-) 84 | 0.005831 |
| 5 4 1 1 | 4 1 3 3 | 16 3 | (-) 88 | -0.003651 |
| 5 4 1 1 | 6 1 3 3 | 18 3 | (-) 90 | 0.003651 |
| 1 4 5 1 | 1 1 1 3 | 23 3 | (-) 95 | 0.006494 |
| 1 4 5 1 | 3 1 1 3 | 25 3 | (-) 97 | -0.006494 |
| 1 4 5 1 | 2 1 2 3 | 29 3 | (+) 101 | 0.003776 |
| 1 4 5 1 | 2 1 2 3 | 29 3 | (-) 101 | 0.004712 |
| 1 4 5 1 | 4 1 2 3 | 31 3 | (+) 103 | -0.003776 |
| 1 4 5 1 | 4 1 2 3 | 31 3 | (-) 103 | -0.004712 |
| 3 4 7 1 | 2 1 1 3 | 36 3 | (-) 108 | 0.004100 |
| 5 3 1 2 | 2 1 1 1 | 2 4 | (-) 110 | -0.004100 |
| 7 3 3 2 | 2 2 1 1 | 22 5 | (-) 166 | 0.004022 |
| 1 3 5 2 | 2 2 1 1 | 24 5 | (-) 168 | -0.004022 |
| 1 3 5 2 | 2 2 2 1 | 29 5 | (-) 173 | -0.010963 |
| 1 3 5 2 | 4 2 2 1 | 31 5 | (-) 175 | 0.010963 |
| 3 3 7 2 | 1 2 1 1 | 35 5 | (+) 179 | -0.007339 |
| 3 3 7 2 | 1 2 1 1 | 35 5 | (-) 179 | -0.007566 |
| 5 2 1 3 | 1 1 1 1 | 1 6 | (+) 181 | 0.007339 |
| 5 2 1 3 | 1 1 1 1 | 1 6 | (-) 181 | 0.007566 |
| 7 2 3 3 | 2 2 1 1 | 22 7 | (-) 238 | 0.008662 |
| 1 2 5 3 | 2 2 1 1 | 24 7 | (-) 240 | -0.006419 |
| 1 2 5 3 | 1 2 2 1 | 28 7 | (+) 244 | 0.003760 |
| 1 2 5 3 | 3 2 2 1 | 30 7 | (-) 246 | -0.004169 |
| 5 8 1 5 | 6 1 2 1 | 12 8 | (+) 264 | 0.004506 |
| 5 8 1 5 | 6 1 2 1 | 12 8 | (-) 264 | 0.006419 |
| 5 8 1 5 | 2 1 3 1 | 14 8 | (-) 266 | -0.008662 |
| 5 8 1 5 | 6 1 3 1 | 18 8 | (-) 270 | 0.004169 |
| 5 7 1 6 | 2 2 2 1 | 8 11 | (-) 368 | -0.007239 |
| 5 7 1 6 | 4 2 2 1 | 10 11 | (-) 370 | 0.007239 |
| 5 7 1 6 | 2 2 3 1 | 14 11 | (+) 374 | -0.004039 |
| 5 7 1 6 | 4 2 3 1 | 16 11 | (+) 376 | 0.004039 |
| 5 6 1 7 | 1 2 1 1 | 1 13 | (-) 433 | 0.007407 |
| 5 6 1 7 | 3 2 1 1 | 3 13 | (+) 435 | -0.005853 |
| 5 6 1 7 | 3 2 1 1 | 3 13 | (-) 435 | -0.005911 |
| 5 6 1 7 | 1 2 2 1 | 7 13 | (-) 439 | 0.004246 |
| 5 6 1 7 | 3 2 2 1 | 9 13 | (+) 441 | -0.005227 |
| 5 6 1 7 | 3 2 2 1 | 9 13 | (-) 441 | -0.005749 |
| 5 6 1 7 | 6 2 2 1 | 12 13 | (-) 444 | -0.003497 |
| 5 6 1 7 | 2 2 3 1 | 14 13 | (-) 446 | -0.006830 |
| 5 6 1 7 | 4 2 3 1 | 16 13 | (-) 448 | 0.011740 |
| 6 6 2 7 | 1 2 1 1 | 19 13 | (-) 451 | -0.003942 |
| 6 6 2 7 | 2 2 1 1 | 20 13 | (-) 452 | -0.007139 |
| 7 6 3 7 | 2 1 1 1 | 22 12 | (-) 418 | 0.003497 |
| 1 6 5 7 | 2 1 1 1 | 24 12 | (-) 420 | -0.011740 |
| 1 6 5 7 | 4 1 1 1 | 26 12 | (-) 422 | 0.006830 |
| 1 6 5 7 | 2 1 2 1 | 29 12 | (-) 425 | 0.003942 |
| 1 6 5 7 | 5 1 2 1 | 32 12 | (+) 428 | 0.011307 |
| 1 6 5 7 | 5 1 2 1 | 32 12 | (-) 428 | 0.007139 |
| 1 6 5 7 | 5 2 1 1 | 27 13 | (+) 459 | 0.005853 |
| 1 6 5 7 | 5 2 1 1 | 27 13 | (-) 459 | 0.005911 |
| 1 6 5 7 | 2 2 2 1 | 29 13 | (+) 461 | -0.005585 |
| 1 6 5 7 | 2 2 2 1 | 29 13 | (-) 461 | -0.007407 |
| 2 6 6 7 | 1 2 1 1 | 33 13 | (-) 465 | 0.005749 |
| 3 6 7 7 | 1 2 1 1 | 35 13 | (-) 467 | -0.004246 |
| 6 4 1 2 | 1 1 3 1 | 5 7 | (+) 611 | -0.003844 |
| 6 1 1 3 | 1 1 2 1 | 3 8 | (+) 632 | -0.003999 |
| 6 1 1 3 | 1 1 3 1 | 5 8 | (+) 634 | 0.010544 |
| 6 7 1 5 | 2 2 3 2 | 6 16 | (-) 819 | 0.005655 |
| 5 7 2 5 | 1 2 1 2 | 7 16 | (-) 820 | 0.004942 |
| 5 7 2 5 | 3 2 1 2 | 9 16 | (+) 822 | -0.005942 |
| 5 7 2 5 | 4 2 1 2 | 10 16 | (-) 823 | 0.004942 |
| 2 7 5 5 | 2 2 2 2 | 17 16 | (-) 830 | 0.004389 |
| 1 7 6 5 | 1 2 1 2 | 18 16 | (-) 831 | -0.007943 |
| 1 7 6 5 | 2 2 1 2 | 19 16 | (+) 832 | -0.005564 |
| 1 7 6 5 | 2 2 1 2 | 19 16 | (-) 832 | 0.004673 |
| 1 7 6 5 | 4 2 1 2 | 21 16 | (-) 834 | 0.004389 |
| 6 8 1 6 | 1 1 3 1 | 5 17 | (-) 841 | 0.003857 |
| 6 5 1 7 | 1 1 3 1 | 5 18 | (-) 864 | -0.003192 |
| 6 5 1 7 | 2 2 3 1 | 6 19 | (-) 888 | 0.003563 |
| 5 5 2 7 | 2 1 1 1 | 8 18 | (-) 867 | 0.003592 |
| 5 5 2 7 | 1 2 1 1 | 7 19 | (-) 889 | 0.003897 |
| 5 5 2 7 | 2 2 1 1 | 8 19 | (-) 890 | -0.004173 |
| 5 5 2 7 | 4 2 1 1 | 10 19 | (-) 892 | 0.003897 |
| 1 5 6 7 | 1 1 1 1 | 18 18 | (+) 877 | -0.007472 |
| 1 5 6 7 | 1 1 1 1 | 18 18 | (-) 877 | 0.006971 |
| 1 5 6 7 | 2 1 1 1 | 19 18 | (+) 878 | 0.006623 |
| 1 5 6 7 | 2 1 1 1 | 19 18 | (-) 878 | -0.005352 |
| 1 5 6 7 | 1 2 1 1 | 18 19 | (+) 900 | 0.008109 |
| 1 5 6 7 | 1 2 1 1 | 18 19 | (-) 900 | -0.006613 |
| 1 5 6 7 | 2 2 1 1 | 19 19 | (+) 901 | -0.007522 |
| 1 5 6 7 | 2 2 1 1 | 19 19 | (-) 901 | 0.006510 |
| 7 1 1 2 | 1 2 3 1 | 5 8 | (+) 1163 | 0.003844 |
| 7 1 1 2 | 1 3 2 1 | 3 9 | (+) 1184 | 0.003999 |
| 7 1 1 2 | 1 3 3 1 | 5 9 | (+) 1186 | -0.010544 |
| 7 6 1 5 | 2 2 3 2 | 6 16 | (-) 1348 | -0.005655 |
| 5 6 3 5 | 1 2 1 2 | 8 16 | (+) 1350 | 0.005942 |
| 5 6 3 5 | 2 2 1 2 | 9 16 | (-) 1351 | 0.004942 |
| 5 6 3 5 | 5 2 1 2 | 12 16 | (-) 1354 | -0.004942 |
| 3 6 5 5 | 2 2 2 2 | 17 16 | (-) 1359 | 0.007943 |
| 4 6 6 5 | 1 2 1 2 | 18 16 | (+) 1360 | 0.005564 |
| 4 6 6 5 | 1 2 1 2 | 18 16 | (-) 1360 | -0.004673 |
| 1 6 7 5 | 2 2 1 2 | 20 16 | (-) 1362 | 0.004389 |
| 1 6 7 5 | 5 2 1 2 | 23 16 | (-) 1365 | -0.004389 |
| 7 5 1 6 | 1 1 3 1 | 5 17 | (-) 1370 | -0.003857 |
| 7 5 1 6 | 1 3 3 1 | 5 19 | (-) 1416 | 0.003192 |
| 7 5 1 6 | 2 4 3 1 | 6 20 | (-) 1440 | -0.003563 |
| 8 5 2 6 | 1 3 1 1 | 7 19 | (-) 1418 | -0.003592 |
| 8 5 2 6 | 1 4 1 1 | 7 20 | (-) 1441 | 0.004173 |
| 5 5 3 6 | 2 4 1 1 | 9 20 | (-) 1443 | 0.003897 |
| 5 5 3 6 | 5 4 1 1 | 12 20 | (-) 1446 | -0.003897 |
| 3 5 5 6 | 2 3 2 1 | 17 19 | (-) 1428 | -0.006971 |
| 3 5 5 6 | 2 4 2 1 | 17 20 | (-) 1451 | 0.006612 |
| 4 5 6 6 | 1 3 1 1 | 18 19 | (-) 1429 | 0.005352 |
| 4 5 6 6 | 1 4 1 1 | 18 20 | (-) 1452 | -0.006510 |
| 4 1 5 1 | 1 5 2 3 | 9 15 | (+) 1717 | 0.004506 |
| 8 2 1 2 | 1 2 1 1 | 1 17 | (+) 1735 | 0.003760 |
| 8 5 1 5 | 1 1 2 2 | 2 26 | (-) 1853 | 0.007243 |
| 8 5 1 5 | 1 2 3 2 | 3 27 | (-) 1867 | 0.004746 |
| 8 5 1 5 | 1 6 3 2 | 3 31 | (-) 1919 | 0.003497 |
| 7 5 2 5 | 1 2 1 2 | 4 27 | (-) 1868 | 0.003767 |
| 7 5 2 5 | 2 2 1 2 | 5 27 | (-) 1869 | -0.003210 |
| 6 5 3 5 | 1 1 1 2 | 6 26 | (-) 1857 | 0.010742 |
| 6 5 3 5 | 2 1 1 2 | 7 26 | (+) 1858 | -0.005585 |
| 6 5 3 5 | 1 2 1 2 | 6 27 | (-) 1870 | 0.003942 |
| 6 5 3 5 | 2 5 1 2 | 7 30 | (+) 1910 | -0.005227 |
| 6 5 3 5 | 2 6 1 2 | 7 31 | (-) 1923 | -0.007243 |
| 4 5 5 5 | 1 1 1 2 | 8 26 | (-) 1859 | 0.005831 |
| 4 5 5 5 | 1 2 2 2 | 9 27 | (-) 1873 | -0.013738 |
| 3 5 6 5 | 2 6 1 1 | 11 25 | (-) 1849 | 0.003497 |
| 3 5 6 5 | 2 2 1 2 | 11 27 | (+) 1875 | 0.011307 |
| 3 5 6 5 | 2 2 1 2 | 11 27 | (-) 1875 | -0.008437 |
| 3 5 6 5 | 2 6 1 2 | 11 31 | (-) 1927 | -0.005831 |
| 2 5 7 5 | 2 6 1 2 | 13 31 | (-) 1929 | -0.010742 |
| 8 6 1 6 | 1 2 1 1 | 1 33 | (-) 1943 | 0.008437 |
| 8 6 1 6 | 1 2 3 1 | 3 33 | (-) 1945 | 0.013738 |
| 4 6 5 6 | 1 1 1 1 | 8 32 | (-) 1937 | -0.004746 |
| 4 6 5 6 | 1 1 2 1 | 9 32 | (-) 1938 | -0.003767 |
| 3 6 6 6 | 1 1 1 1 | 10 32 | (-) 1939 | 0.003210 |
| 3 6 6 6 | 2 1 1 1 | 11 32 | (-) 1940 | 0.003942 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9965
Printed all single excitations greater than 0.199366
Printed all double excitations greater than 0.003183
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 52.1424 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1192 %
Double Excitation Contribution (+/-): 0.0907 % / 99.7902 %
||T1||/||T2|| : 0.0345
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 | | 0.013339 |
| 3 6 | 1 1 | 10 | | 0.013343 |
| 6 3 | 1 1 | 6 | | -0.020432 |
| 7 2 | 1 1 | 4 | | -0.020435 |
+-----------------------------------------------------------------------------+
| 1 5 6 7 | 1 1 1 1 | 18 18 | (-) 877 | -0.690985 |
| 3 5 5 6 | 2 3 2 1 | 17 19 | (-) 1428 | -0.691051 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.006904
Printed all double excitations greater than 0.199881
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= 1.141174
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.104092 30.043869
2 1.140953 31.046914
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= 1.140953
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.104092 30.043866
2 1.140953 31.046910
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 -197.115704154501486
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 30.0439 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4586 %
Double Excitation Contribution (+/-): 0.1376 % / 0.4038 %
||T1||/||T2|| : 13.5534
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 | | 0.701587 |
| 3 6 | 1 1 | 10 | | 0.701587 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 4 1 2 3 | 10 3 | (-) 82 | -0.005722 |
| 5 4 1 1 | 6 1 2 3 | 12 3 | (-) 84 | -0.005722 |
| 5 4 1 1 | 4 1 3 3 | 16 3 | (-) 88 | -0.003386 |
| 5 4 1 1 | 6 1 3 3 | 18 3 | (-) 90 | -0.003386 |
| 1 4 5 1 | 1 1 1 3 | 23 3 | (-) 95 | 0.006408 |
| 1 4 5 1 | 3 1 1 3 | 25 3 | (-) 97 | 0.006408 |
| 1 4 5 1 | 2 1 2 3 | 29 3 | (+) 101 | 0.003561 |
| 1 4 5 1 | 2 1 2 3 | 29 3 | (-) 101 | 0.004410 |
| 1 4 5 1 | 4 1 2 3 | 31 3 | (+) 103 | 0.003561 |
| 1 4 5 1 | 4 1 2 3 | 31 3 | (-) 103 | 0.004410 |
| 3 4 7 1 | 2 1 1 3 | 36 3 | (-) 108 | 0.004025 |
| 5 3 1 2 | 2 1 1 1 | 2 4 | (-) 110 | 0.004025 |
| 7 3 3 2 | 2 2 1 1 | 22 5 | (-) 166 | 0.003843 |
| 1 3 5 2 | 2 2 1 1 | 24 5 | (-) 168 | 0.003843 |
| 1 3 5 2 | 2 2 2 1 | 29 5 | (-) 173 | -0.010702 |
| 1 3 5 2 | 4 2 2 1 | 31 5 | (-) 175 | -0.010702 |
| 3 3 7 2 | 1 2 1 1 | 35 5 | (+) 179 | -0.006928 |
| 3 3 7 2 | 1 2 1 1 | 35 5 | (-) 179 | -0.007072 |
| 5 2 1 3 | 1 1 1 1 | 1 6 | (+) 181 | -0.006928 |
| 5 2 1 3 | 1 1 1 1 | 1 6 | (-) 181 | -0.007072 |
| 7 2 3 3 | 2 2 1 1 | 22 7 | (-) 238 | 0.008297 |
| 1 2 5 3 | 2 2 1 1 | 24 7 | (-) 240 | 0.006185 |
| 1 2 5 3 | 1 2 2 1 | 28 7 | (+) 244 | 0.003779 |
| 1 2 5 3 | 3 2 2 1 | 30 7 | (-) 246 | 0.003938 |
| 5 8 1 5 | 6 1 2 1 | 12 8 | (+) 264 | 0.004257 |
| 5 8 1 5 | 6 1 2 1 | 12 8 | (-) 264 | 0.006185 |
| 5 8 1 5 | 2 1 3 1 | 14 8 | (-) 266 | 0.008297 |
| 5 8 1 5 | 6 1 3 1 | 18 8 | (-) 270 | 0.003938 |
| 5 7 1 6 | 2 2 2 1 | 8 11 | (-) 368 | -0.006898 |
| 5 7 1 6 | 4 2 2 1 | 10 11 | (-) 370 | -0.006898 |
| 5 7 1 6 | 2 2 3 1 | 14 11 | (+) 374 | -0.003708 |
| 5 7 1 6 | 4 2 3 1 | 16 11 | (+) 376 | -0.003708 |
| 5 6 1 7 | 1 2 1 1 | 1 13 | (-) 433 | 0.007258 |
| 5 6 1 7 | 3 2 1 1 | 3 13 | (+) 435 | 0.005449 |
| 5 6 1 7 | 3 2 1 1 | 3 13 | (-) 435 | 0.005874 |
| 5 6 1 7 | 1 2 2 1 | 7 13 | (-) 439 | 0.003993 |
| 5 6 1 7 | 3 2 2 1 | 9 13 | (+) 441 | 0.004358 |
| 5 6 1 7 | 3 2 2 1 | 9 13 | (-) 441 | 0.005122 |
| 5 6 1 7 | 2 2 3 1 | 14 13 | (-) 446 | -0.005972 |
| 5 6 1 7 | 4 2 3 1 | 16 13 | (-) 448 | -0.009241 |
| 6 6 2 7 | 2 2 1 1 | 20 13 | (-) 452 | -0.006615 |
| 7 6 3 7 | 2 2 1 1 | 22 13 | (-) 454 | -0.004834 |
| 1 6 5 7 | 2 1 1 1 | 24 12 | (-) 420 | -0.009241 |
| 1 6 5 7 | 4 1 1 1 | 26 12 | (-) 422 | -0.005972 |
| 1 6 5 7 | 3 1 2 1 | 30 12 | (-) 426 | -0.004834 |
| 1 6 5 7 | 5 1 2 1 | 32 12 | (+) 428 | -0.010377 |
| 1 6 5 7 | 5 1 2 1 | 32 12 | (-) 428 | -0.006615 |
| 1 6 5 7 | 5 2 1 1 | 27 13 | (+) 459 | 0.005449 |
| 1 6 5 7 | 5 2 1 1 | 27 13 | (-) 459 | 0.005874 |
| 1 6 5 7 | 2 2 2 1 | 29 13 | (+) 461 | 0.005442 |
| 1 6 5 7 | 2 2 2 1 | 29 13 | (-) 461 | 0.007258 |
| 2 6 6 7 | 1 2 1 1 | 33 13 | (-) 465 | 0.005122 |
| 3 6 7 7 | 1 2 1 1 | 35 13 | (-) 467 | 0.003993 |
| 6 4 1 2 | 1 1 2 1 | 3 7 | (+) 609 | 0.003032 |
| 6 4 1 2 | 1 1 3 1 | 5 7 | (+) 611 | -0.003630 |
| 6 1 1 3 | 1 1 2 1 | 3 8 | (+) 632 | -0.004010 |
| 6 1 1 3 | 1 1 3 1 | 5 8 | (+) 634 | 0.010321 |
| 6 7 1 5 | 2 2 3 2 | 6 16 | (-) 819 | -0.005482 |
| 5 7 2 5 | 1 2 1 2 | 7 16 | (-) 820 | -0.004961 |
| 5 7 2 5 | 3 2 1 2 | 9 16 | (+) 822 | 0.005817 |
| 5 7 2 5 | 4 2 1 2 | 10 16 | (-) 823 | -0.004719 |
| 2 7 5 5 | 2 2 2 2 | 17 16 | (+) 830 | 0.003088 |
| 2 7 5 5 | 2 2 2 2 | 17 16 | (-) 830 | -0.005677 |
| 1 7 6 5 | 1 2 1 2 | 18 16 | (-) 831 | 0.007275 |
| 1 7 6 5 | 2 2 1 2 | 19 16 | (+) 832 | 0.005270 |
| 1 7 6 5 | 2 2 1 2 | 19 16 | (-) 832 | -0.004306 |
| 1 7 6 5 | 4 2 1 2 | 21 16 | (-) 834 | -0.004212 |
| 6 8 1 6 | 1 1 3 1 | 5 17 | (-) 841 | 0.003804 |
| 6 5 1 7 | 1 1 3 1 | 5 18 | (-) 864 | -0.003166 |
| 6 5 1 7 | 2 2 3 1 | 6 19 | (-) 888 | 0.003482 |
| 6 5 1 7 | 1 6 2 1 | 3 23 | (-) 977 | 0.003609 |
| 6 5 1 7 | 1 6 3 1 | 5 23 | (-) 979 | 0.003487 |
| 5 5 2 7 | 2 1 1 1 | 8 18 | (-) 867 | 0.003749 |
| 5 5 2 7 | 1 2 1 1 | 7 19 | (-) 889 | 0.003748 |
| 5 5 2 7 | 2 2 1 1 | 8 19 | (-) 890 | -0.004245 |
| 5 5 2 7 | 4 2 1 1 | 10 19 | (-) 892 | 0.003998 |
| 5 5 2 7 | 3 3 1 1 | 9 20 | (+) 914 | 0.003074 |
| 1 5 6 7 | 1 1 1 1 | 18 18 | (-) 877 | 0.003491 |
| 1 5 6 7 | 2 1 1 1 | 19 18 | (-) 878 | -0.003361 |
| 1 5 6 7 | 1 2 1 1 | 18 19 | (-) 900 | -0.003408 |
| 1 5 6 7 | 2 2 1 1 | 19 19 | (-) 901 | 0.003545 |
| 1 5 6 7 | 4 2 1 1 | 21 19 | (+) 903 | -0.005280 |
| 1 5 6 7 | 4 2 1 1 | 21 19 | (-) 903 | 0.004333 |
| 1 5 6 7 | 3 3 1 1 | 20 20 | (-) 925 | -0.003426 |
| 7 1 1 2 | 1 2 2 1 | 3 8 | (+) 1161 | 0.003032 |
| 7 1 1 2 | 1 2 3 1 | 5 8 | (+) 1163 | -0.003630 |
| 7 1 1 2 | 1 3 2 1 | 3 9 | (+) 1184 | -0.004010 |
| 7 1 1 2 | 1 3 3 1 | 5 9 | (+) 1186 | 0.010321 |
| 7 6 1 5 | 2 2 3 2 | 6 16 | (-) 1348 | -0.005482 |
| 5 6 3 5 | 1 2 1 2 | 8 16 | (+) 1350 | 0.005817 |
| 5 6 3 5 | 2 2 1 2 | 9 16 | (-) 1351 | 0.004719 |
| 5 6 3 5 | 5 2 1 2 | 12 16 | (-) 1354 | -0.004961 |
| 3 6 5 5 | 2 2 2 2 | 17 16 | (-) 1359 | 0.007275 |
| 4 6 6 5 | 1 2 1 2 | 18 16 | (+) 1360 | 0.005270 |
| 4 6 6 5 | 1 2 1 2 | 18 16 | (-) 1360 | -0.004306 |
| 1 6 7 5 | 2 2 1 2 | 20 16 | (-) 1362 | 0.004212 |
| 1 6 7 5 | 5 2 1 2 | 23 16 | (+) 1365 | 0.003088 |
| 1 6 7 5 | 5 2 1 2 | 23 16 | (-) 1365 | -0.005677 |
| 7 5 1 6 | 1 1 3 1 | 5 17 | (-) 1370 | 0.003804 |
| 7 5 1 6 | 1 2 2 1 | 3 18 | (-) 1391 | 0.003609 |
| 7 5 1 6 | 1 2 3 1 | 5 18 | (-) 1393 | 0.003487 |
| 7 5 1 6 | 1 3 3 1 | 5 19 | (-) 1416 | -0.003166 |
| 7 5 1 6 | 2 4 3 1 | 6 20 | (-) 1440 | 0.003482 |
| 8 5 2 6 | 1 3 1 1 | 7 19 | (-) 1418 | 0.003749 |
| 8 5 2 6 | 1 4 1 1 | 7 20 | (-) 1441 | -0.004245 |
| 5 5 3 6 | 2 4 1 1 | 9 20 | (-) 1443 | -0.003998 |
| 5 5 3 6 | 5 4 1 1 | 12 20 | (-) 1446 | 0.003748 |
| 5 5 3 6 | 1 5 1 1 | 8 21 | (+) 1465 | -0.003074 |
| 3 5 5 6 | 2 3 2 1 | 17 19 | (-) 1428 | 0.003491 |
| 3 5 5 6 | 2 4 2 1 | 17 20 | (-) 1451 | -0.003408 |
| 4 5 6 6 | 1 3 1 1 | 18 19 | (-) 1429 | -0.003361 |
| 4 5 6 6 | 1 4 1 1 | 18 20 | (-) 1452 | 0.003545 |
| 1 5 7 6 | 2 4 1 1 | 20 20 | (-) 1454 | -0.004333 |
| 1 5 7 6 | 1 5 1 1 | 19 21 | (-) 1476 | 0.003426 |
| 4 1 5 1 | 1 5 2 3 | 9 15 | (+) 1717 | -0.004257 |
| 8 2 1 2 | 1 2 1 1 | 1 17 | (+) 1735 | -0.003779 |
| 8 5 1 5 | 1 1 2 2 | 2 26 | (-) 1853 | 0.007122 |
| 8 5 1 5 | 1 2 3 2 | 3 27 | (-) 1867 | 0.004792 |
| 8 5 1 5 | 1 6 3 2 | 3 31 | (-) 1919 | -0.003460 |
| 7 5 2 5 | 1 2 1 2 | 4 27 | (-) 1868 | 0.003707 |
| 7 5 2 5 | 2 2 1 2 | 5 27 | (-) 1869 | -0.003194 |
| 6 5 3 5 | 1 1 1 2 | 6 26 | (-) 1857 | 0.008123 |
| 6 5 3 5 | 2 1 1 2 | 7 26 | (+) 1858 | -0.005442 |
| 6 5 3 5 | 1 2 1 2 | 6 27 | (-) 1870 | 0.003909 |
| 6 5 3 5 | 2 5 1 2 | 7 30 | (+) 1910 | -0.004358 |
| 6 5 3 5 | 2 6 1 2 | 7 31 | (-) 1923 | 0.007122 |
| 4 5 5 5 | 1 1 1 2 | 8 26 | (-) 1859 | 0.005872 |
| 4 5 5 5 | 1 2 2 2 | 9 27 | (-) 1873 | -0.013229 |
| 3 5 6 5 | 2 6 1 1 | 11 25 | (-) 1849 | 0.003460 |
| 3 5 6 5 | 2 2 1 2 | 11 27 | (+) 1875 | 0.010377 |
| 3 5 6 5 | 2 2 1 2 | 11 27 | (-) 1875 | -0.008905 |
| 3 5 6 5 | 2 6 1 2 | 11 31 | (-) 1927 | 0.005872 |
| 2 5 7 5 | 2 6 1 2 | 13 31 | (-) 1929 | 0.008123 |
| 8 6 1 6 | 1 2 1 1 | 1 33 | (-) 1943 | -0.008905 |
| 8 6 1 6 | 1 2 3 1 | 3 33 | (-) 1945 | -0.013229 |
| 4 6 5 6 | 1 1 1 1 | 8 32 | (-) 1937 | 0.004792 |
| 4 6 5 6 | 1 1 2 1 | 9 32 | (-) 1938 | 0.003707 |
| 3 6 6 6 | 1 1 1 1 | 10 32 | (-) 1939 | -0.003194 |
| 3 6 6 6 | 2 1 1 1 | 11 32 | (-) 1940 | -0.003909 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9944
Printed all single excitations greater than 0.199458
Printed all double excitations greater than 0.002943
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 31.0469 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3752 %
Double Excitation Contribution (+/-): 0.1664 % / 0.4583 %
||T1||/||T2|| : 12.6119
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 | | -0.702880 |
| 3 6 | 1 1 | 10 | | 0.702880 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 4 1 2 3 | 10 3 | (-) 82 | -0.005808 |
| 5 4 1 1 | 6 1 2 3 | 12 3 | (-) 84 | 0.005808 |
| 5 4 1 1 | 4 1 3 3 | 16 3 | (-) 88 | -0.003620 |
| 5 4 1 1 | 6 1 3 3 | 18 3 | (-) 90 | 0.003620 |
| 1 4 5 1 | 1 1 1 3 | 23 3 | (-) 95 | 0.006482 |
| 1 4 5 1 | 3 1 1 3 | 25 3 | (-) 97 | -0.006482 |
| 1 4 5 1 | 2 1 2 3 | 29 3 | (+) 101 | 0.003773 |
| 1 4 5 1 | 2 1 2 3 | 29 3 | (-) 101 | 0.004702 |
| 1 4 5 1 | 4 1 2 3 | 31 3 | (+) 103 | -0.003773 |
| 1 4 5 1 | 4 1 2 3 | 31 3 | (-) 103 | -0.004702 |
| 3 4 7 1 | 2 1 1 3 | 36 3 | (-) 108 | 0.004098 |
| 5 3 1 2 | 2 1 1 1 | 2 4 | (-) 110 | -0.004098 |
| 7 3 3 2 | 2 2 1 1 | 22 5 | (-) 166 | 0.003979 |
| 1 3 5 2 | 2 2 1 1 | 24 5 | (-) 168 | -0.003979 |
| 1 3 5 2 | 2 2 2 1 | 29 5 | (-) 173 | -0.010920 |
| 1 3 5 2 | 4 2 2 1 | 31 5 | (-) 175 | 0.010920 |
| 3 3 7 2 | 1 2 1 1 | 35 5 | (+) 179 | -0.007294 |
| 3 3 7 2 | 1 2 1 1 | 35 5 | (-) 179 | -0.007525 |
| 5 2 1 3 | 1 1 1 1 | 1 6 | (+) 181 | 0.007294 |
| 5 2 1 3 | 1 1 1 1 | 1 6 | (-) 181 | 0.007525 |
| 7 2 3 3 | 2 2 1 1 | 22 7 | (-) 238 | 0.008629 |
| 1 2 5 3 | 2 2 1 1 | 24 7 | (-) 240 | -0.006388 |
| 1 2 5 3 | 1 2 2 1 | 28 7 | (+) 244 | 0.003736 |
| 1 2 5 3 | 3 2 2 1 | 30 7 | (-) 246 | -0.004125 |
| 5 8 1 5 | 6 1 2 1 | 12 8 | (+) 264 | 0.004458 |
| 5 8 1 5 | 6 1 2 1 | 12 8 | (-) 264 | 0.006388 |
| 5 8 1 5 | 2 1 3 1 | 14 8 | (-) 266 | -0.008629 |
| 5 8 1 5 | 6 1 3 1 | 18 8 | (-) 270 | 0.004125 |
| 5 7 1 6 | 2 2 2 1 | 8 11 | (-) 368 | -0.007207 |
| 5 7 1 6 | 4 2 2 1 | 10 11 | (-) 370 | 0.007207 |
| 5 7 1 6 | 2 2 3 1 | 14 11 | (+) 374 | -0.004006 |
| 5 7 1 6 | 4 2 3 1 | 16 11 | (+) 376 | 0.004006 |
| 5 6 1 7 | 1 2 1 1 | 1 13 | (-) 433 | 0.007392 |
| 5 6 1 7 | 3 2 1 1 | 3 13 | (+) 435 | -0.005839 |
| 5 6 1 7 | 3 2 1 1 | 3 13 | (-) 435 | -0.005898 |
| 5 6 1 7 | 1 2 2 1 | 7 13 | (-) 439 | 0.004239 |
| 5 6 1 7 | 3 2 2 1 | 9 13 | (+) 441 | -0.005211 |
| 5 6 1 7 | 3 2 2 1 | 9 13 | (-) 441 | -0.005734 |
| 5 6 1 7 | 6 2 2 1 | 12 13 | (-) 444 | -0.003490 |
| 5 6 1 7 | 2 2 3 1 | 14 13 | (-) 446 | -0.006758 |
| 5 6 1 7 | 4 2 3 1 | 16 13 | (-) 448 | 0.011655 |
| 6 6 2 7 | 1 2 1 1 | 19 13 | (-) 451 | -0.003936 |
| 6 6 2 7 | 2 2 1 1 | 20 13 | (-) 452 | -0.007013 |
| 7 6 3 7 | 2 1 1 1 | 22 12 | (-) 418 | 0.003490 |
| 1 6 5 7 | 2 1 1 1 | 24 12 | (-) 420 | -0.011655 |
| 1 6 5 7 | 4 1 1 1 | 26 12 | (-) 422 | 0.006758 |
| 1 6 5 7 | 2 1 2 1 | 29 12 | (-) 425 | 0.003936 |
| 1 6 5 7 | 5 1 2 1 | 32 12 | (+) 428 | 0.011143 |
| 1 6 5 7 | 5 1 2 1 | 32 12 | (-) 428 | 0.007013 |
| 1 6 5 7 | 5 2 1 1 | 27 13 | (+) 459 | 0.005839 |
| 1 6 5 7 | 5 2 1 1 | 27 13 | (-) 459 | 0.005898 |
| 1 6 5 7 | 2 2 2 1 | 29 13 | (+) 461 | -0.005578 |
| 1 6 5 7 | 2 2 2 1 | 29 13 | (-) 461 | -0.007392 |
| 2 6 6 7 | 1 2 1 1 | 33 13 | (-) 465 | 0.005734 |
| 3 6 7 7 | 1 2 1 1 | 35 13 | (-) 467 | -0.004239 |
| 6 4 1 2 | 1 1 3 1 | 5 7 | (+) 611 | -0.003801 |
| 6 1 1 3 | 1 1 2 1 | 3 8 | (+) 632 | -0.003995 |
| 6 1 1 3 | 1 1 3 1 | 5 8 | (+) 634 | 0.010491 |
| 6 7 1 5 | 2 2 3 2 | 6 16 | (-) 819 | 0.005647 |
| 5 7 2 5 | 1 2 1 2 | 7 16 | (-) 820 | 0.004935 |
| 5 7 2 5 | 3 2 1 2 | 9 16 | (+) 822 | -0.005908 |
| 5 7 2 5 | 4 2 1 2 | 10 16 | (-) 823 | 0.004935 |
| 2 7 5 5 | 2 2 2 2 | 17 16 | (-) 830 | 0.004386 |
| 1 7 6 5 | 1 2 1 2 | 18 16 | (-) 831 | -0.007848 |
| 1 7 6 5 | 2 2 1 2 | 19 16 | (+) 832 | -0.005521 |
| 1 7 6 5 | 2 2 1 2 | 19 16 | (-) 832 | 0.004647 |
| 1 7 6 5 | 4 2 1 2 | 21 16 | (-) 834 | 0.004386 |
| 6 8 1 6 | 1 1 3 1 | 5 17 | (-) 841 | 0.003849 |
| 6 5 1 7 | 2 2 3 1 | 6 19 | (-) 888 | 0.003558 |
| 5 5 2 7 | 2 1 1 1 | 8 18 | (-) 867 | 0.003514 |
| 5 5 2 7 | 1 2 1 1 | 7 19 | (-) 889 | 0.003894 |
| 5 5 2 7 | 2 2 1 1 | 8 19 | (-) 890 | -0.004121 |
| 5 5 2 7 | 4 2 1 1 | 10 19 | (-) 892 | 0.003894 |
| 1 5 6 7 | 1 1 1 1 | 18 18 | (+) 877 | -0.007235 |
| 1 5 6 7 | 1 1 1 1 | 18 18 | (-) 877 | 0.006732 |
| 1 5 6 7 | 2 1 1 1 | 19 18 | (+) 878 | 0.006556 |
| 1 5 6 7 | 2 1 1 1 | 19 18 | (-) 878 | -0.005309 |
| 1 5 6 7 | 1 2 1 1 | 18 19 | (+) 900 | 0.007894 |
| 1 5 6 7 | 1 2 1 1 | 18 19 | (-) 900 | -0.006417 |
| 1 5 6 7 | 2 2 1 1 | 19 19 | (+) 901 | -0.007459 |
| 1 5 6 7 | 2 2 1 1 | 19 19 | (-) 901 | 0.006452 |
| 7 1 1 2 | 1 2 3 1 | 5 8 | (+) 1163 | 0.003801 |
| 7 1 1 2 | 1 3 2 1 | 3 9 | (+) 1184 | 0.003995 |
| 7 1 1 2 | 1 3 3 1 | 5 9 | (+) 1186 | -0.010491 |
| 7 6 1 5 | 2 2 3 2 | 6 16 | (-) 1348 | -0.005647 |
| 5 6 3 5 | 1 2 1 2 | 8 16 | (+) 1350 | 0.005908 |
| 5 6 3 5 | 2 2 1 2 | 9 16 | (-) 1351 | 0.004935 |
| 5 6 3 5 | 5 2 1 2 | 12 16 | (-) 1354 | -0.004935 |
| 3 6 5 5 | 2 2 2 2 | 17 16 | (-) 1359 | 0.007848 |
| 4 6 6 5 | 1 2 1 2 | 18 16 | (+) 1360 | 0.005521 |
| 4 6 6 5 | 1 2 1 2 | 18 16 | (-) 1360 | -0.004647 |
| 1 6 7 5 | 2 2 1 2 | 20 16 | (-) 1362 | 0.004386 |
| 1 6 7 5 | 5 2 1 2 | 23 16 | (-) 1365 | -0.004386 |
| 7 5 1 6 | 1 1 3 1 | 5 17 | (-) 1370 | -0.003849 |
| 7 5 1 6 | 2 4 3 1 | 6 20 | (-) 1440 | -0.003558 |
| 8 5 2 6 | 1 3 1 1 | 7 19 | (-) 1418 | -0.003514 |
| 8 5 2 6 | 1 4 1 1 | 7 20 | (-) 1441 | 0.004121 |
| 5 5 3 6 | 2 4 1 1 | 9 20 | (-) 1443 | 0.003894 |
| 5 5 3 6 | 5 4 1 1 | 12 20 | (-) 1446 | -0.003894 |
| 3 5 5 6 | 2 3 2 1 | 17 19 | (-) 1428 | -0.006732 |
| 3 5 5 6 | 2 4 2 1 | 17 20 | (-) 1451 | 0.006417 |
| 4 5 6 6 | 1 3 1 1 | 18 19 | (-) 1429 | 0.005309 |
| 4 5 6 6 | 1 4 1 1 | 18 20 | (-) 1452 | -0.006452 |
| 4 1 5 1 | 1 5 2 3 | 9 15 | (+) 1717 | 0.004458 |
| 8 2 1 2 | 1 2 1 1 | 1 17 | (+) 1735 | 0.003736 |
| 8 5 1 5 | 1 1 2 2 | 2 26 | (-) 1853 | 0.007201 |
| 8 5 1 5 | 1 2 3 2 | 3 27 | (-) 1867 | 0.004722 |
| 8 5 1 5 | 1 6 3 2 | 3 31 | (-) 1919 | 0.003490 |
| 7 5 2 5 | 1 2 1 2 | 4 27 | (-) 1868 | 0.003745 |
| 7 5 2 5 | 2 2 1 2 | 5 27 | (-) 1869 | -0.003211 |
| 6 5 3 5 | 1 1 1 2 | 6 26 | (-) 1857 | 0.010680 |
| 6 5 3 5 | 2 1 1 2 | 7 26 | (+) 1858 | -0.005578 |
| 6 5 3 5 | 1 2 1 2 | 6 27 | (-) 1870 | 0.003936 |
| 6 5 3 5 | 2 5 1 2 | 7 30 | (+) 1910 | -0.005211 |
| 6 5 3 5 | 2 6 1 2 | 7 31 | (-) 1923 | -0.007201 |
| 4 5 5 5 | 1 1 1 2 | 8 26 | (-) 1859 | 0.005784 |
| 4 5 5 5 | 1 2 2 2 | 9 27 | (-) 1873 | -0.013631 |
| 3 5 6 5 | 2 6 1 1 | 11 25 | (-) 1849 | 0.003490 |
| 3 5 6 5 | 2 2 1 2 | 11 27 | (+) 1875 | 0.011143 |
| 3 5 6 5 | 2 2 1 2 | 11 27 | (-) 1875 | -0.008376 |
| 3 5 6 5 | 2 6 1 2 | 11 31 | (-) 1927 | -0.005784 |
| 2 5 7 5 | 2 6 1 2 | 13 31 | (-) 1929 | -0.010680 |
| 8 6 1 6 | 1 2 1 1 | 1 33 | (-) 1943 | 0.008376 |
| 8 6 1 6 | 1 2 3 1 | 3 33 | (-) 1945 | 0.013631 |
| 4 6 5 6 | 1 1 1 1 | 8 32 | (-) 1937 | -0.004722 |
| 4 6 5 6 | 1 1 2 1 | 9 32 | (-) 1938 | -0.003745 |
| 3 6 6 6 | 1 1 1 1 | 10 32 | (-) 1939 | 0.003211 |
| 3 6 6 6 | 2 1 1 1 | 11 32 | (-) 1940 | 0.003936 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9966
Printed all single excitations greater than 0.199374
Printed all double excitations greater than 0.003162
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.104092
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.104074 30.043376
Converged root to diff. 0.000018 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -197.152583355013206
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 30.0434 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4586 %
Double Excitation Contribution (+/-): 0.1376 % / 0.4038 %
||T1||/||T2|| : 13.5534
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 | | 0.701587 |
| 3 6 | 1 1 | 10 | | 0.701587 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 4 1 2 3 | 10 3 | (-) 82 | -0.005722 |
| 5 4 1 1 | 6 1 2 3 | 12 3 | (-) 84 | -0.005722 |
| 5 4 1 1 | 4 1 3 3 | 16 3 | (-) 88 | -0.003386 |
| 5 4 1 1 | 6 1 3 3 | 18 3 | (-) 90 | -0.003386 |
| 1 4 5 1 | 1 1 1 3 | 23 3 | (-) 95 | 0.006408 |
| 1 4 5 1 | 3 1 1 3 | 25 3 | (-) 97 | 0.006408 |
| 1 4 5 1 | 2 1 2 3 | 29 3 | (+) 101 | 0.003561 |
| 1 4 5 1 | 2 1 2 3 | 29 3 | (-) 101 | 0.004410 |
| 1 4 5 1 | 4 1 2 3 | 31 3 | (+) 103 | 0.003561 |
| 1 4 5 1 | 4 1 2 3 | 31 3 | (-) 103 | 0.004410 |
| 3 4 7 1 | 2 1 1 3 | 36 3 | (-) 108 | 0.004025 |
| 5 3 1 2 | 2 1 1 1 | 2 4 | (-) 110 | 0.004025 |
| 7 3 3 2 | 2 2 1 1 | 22 5 | (-) 166 | 0.003843 |
| 1 3 5 2 | 2 2 1 1 | 24 5 | (-) 168 | 0.003843 |
| 1 3 5 2 | 2 2 2 1 | 29 5 | (-) 173 | -0.010702 |
| 1 3 5 2 | 4 2 2 1 | 31 5 | (-) 175 | -0.010702 |
| 3 3 7 2 | 1 2 1 1 | 35 5 | (+) 179 | -0.006928 |
| 3 3 7 2 | 1 2 1 1 | 35 5 | (-) 179 | -0.007072 |
| 5 2 1 3 | 1 1 1 1 | 1 6 | (+) 181 | -0.006928 |
| 5 2 1 3 | 1 1 1 1 | 1 6 | (-) 181 | -0.007072 |
| 7 2 3 3 | 2 2 1 1 | 22 7 | (-) 238 | 0.008297 |
| 1 2 5 3 | 2 2 1 1 | 24 7 | (-) 240 | 0.006185 |
| 1 2 5 3 | 1 2 2 1 | 28 7 | (+) 244 | 0.003779 |
| 1 2 5 3 | 3 2 2 1 | 30 7 | (-) 246 | 0.003938 |
| 5 8 1 5 | 6 1 2 1 | 12 8 | (+) 264 | 0.004257 |
| 5 8 1 5 | 6 1 2 1 | 12 8 | (-) 264 | 0.006185 |
| 5 8 1 5 | 2 1 3 1 | 14 8 | (-) 266 | 0.008297 |
| 5 8 1 5 | 6 1 3 1 | 18 8 | (-) 270 | 0.003938 |
| 5 7 1 6 | 2 2 2 1 | 8 11 | (-) 368 | -0.006898 |
| 5 7 1 6 | 4 2 2 1 | 10 11 | (-) 370 | -0.006898 |
| 5 7 1 6 | 2 2 3 1 | 14 11 | (+) 374 | -0.003708 |
| 5 7 1 6 | 4 2 3 1 | 16 11 | (+) 376 | -0.003708 |
| 5 6 1 7 | 1 2 1 1 | 1 13 | (-) 433 | 0.007258 |
| 5 6 1 7 | 3 2 1 1 | 3 13 | (+) 435 | 0.005449 |
| 5 6 1 7 | 3 2 1 1 | 3 13 | (-) 435 | 0.005874 |
| 5 6 1 7 | 1 2 2 1 | 7 13 | (-) 439 | 0.003993 |
| 5 6 1 7 | 3 2 2 1 | 9 13 | (+) 441 | 0.004358 |
| 5 6 1 7 | 3 2 2 1 | 9 13 | (-) 441 | 0.005122 |
| 5 6 1 7 | 2 2 3 1 | 14 13 | (-) 446 | -0.005972 |
| 5 6 1 7 | 4 2 3 1 | 16 13 | (-) 448 | -0.009241 |
| 6 6 2 7 | 2 2 1 1 | 20 13 | (-) 452 | -0.006615 |
| 7 6 3 7 | 2 2 1 1 | 22 13 | (-) 454 | -0.004834 |
| 1 6 5 7 | 2 1 1 1 | 24 12 | (-) 420 | -0.009241 |
| 1 6 5 7 | 4 1 1 1 | 26 12 | (-) 422 | -0.005972 |
| 1 6 5 7 | 3 1 2 1 | 30 12 | (-) 426 | -0.004834 |
| 1 6 5 7 | 5 1 2 1 | 32 12 | (+) 428 | -0.010377 |
| 1 6 5 7 | 5 1 2 1 | 32 12 | (-) 428 | -0.006615 |
| 1 6 5 7 | 5 2 1 1 | 27 13 | (+) 459 | 0.005449 |
| 1 6 5 7 | 5 2 1 1 | 27 13 | (-) 459 | 0.005874 |
| 1 6 5 7 | 2 2 2 1 | 29 13 | (+) 461 | 0.005442 |
| 1 6 5 7 | 2 2 2 1 | 29 13 | (-) 461 | 0.007258 |
| 2 6 6 7 | 1 2 1 1 | 33 13 | (-) 465 | 0.005122 |
| 3 6 7 7 | 1 2 1 1 | 35 13 | (-) 467 | 0.003993 |
| 6 4 1 2 | 1 1 2 1 | 3 7 | (+) 609 | 0.003032 |
| 6 4 1 2 | 1 1 3 1 | 5 7 | (+) 611 | -0.003630 |
| 6 1 1 3 | 1 1 2 1 | 3 8 | (+) 632 | -0.004010 |
| 6 1 1 3 | 1 1 3 1 | 5 8 | (+) 634 | 0.010321 |
| 6 7 1 5 | 2 2 3 2 | 6 16 | (-) 819 | -0.005482 |
| 5 7 2 5 | 1 2 1 2 | 7 16 | (-) 820 | -0.004961 |
| 5 7 2 5 | 3 2 1 2 | 9 16 | (+) 822 | 0.005817 |
| 5 7 2 5 | 4 2 1 2 | 10 16 | (-) 823 | -0.004719 |
| 2 7 5 5 | 2 2 2 2 | 17 16 | (+) 830 | 0.003088 |
| 2 7 5 5 | 2 2 2 2 | 17 16 | (-) 830 | -0.005677 |
| 1 7 6 5 | 1 2 1 2 | 18 16 | (-) 831 | 0.007275 |
| 1 7 6 5 | 2 2 1 2 | 19 16 | (+) 832 | 0.005270 |
| 1 7 6 5 | 2 2 1 2 | 19 16 | (-) 832 | -0.004306 |
| 1 7 6 5 | 4 2 1 2 | 21 16 | (-) 834 | -0.004212 |
| 6 8 1 6 | 1 1 3 1 | 5 17 | (-) 841 | 0.003804 |
| 6 5 1 7 | 1 1 3 1 | 5 18 | (-) 864 | -0.003166 |
| 6 5 1 7 | 2 2 3 1 | 6 19 | (-) 888 | 0.003482 |
| 6 5 1 7 | 1 6 2 1 | 3 23 | (-) 977 | 0.003609 |
| 6 5 1 7 | 1 6 3 1 | 5 23 | (-) 979 | 0.003487 |
| 5 5 2 7 | 2 1 1 1 | 8 18 | (-) 867 | 0.003749 |
| 5 5 2 7 | 1 2 1 1 | 7 19 | (-) 889 | 0.003748 |
| 5 5 2 7 | 2 2 1 1 | 8 19 | (-) 890 | -0.004245 |
| 5 5 2 7 | 4 2 1 1 | 10 19 | (-) 892 | 0.003998 |
| 5 5 2 7 | 3 3 1 1 | 9 20 | (+) 914 | 0.003074 |
| 1 5 6 7 | 1 1 1 1 | 18 18 | (-) 877 | 0.003491 |
| 1 5 6 7 | 2 1 1 1 | 19 18 | (-) 878 | -0.003361 |
| 1 5 6 7 | 1 2 1 1 | 18 19 | (-) 900 | -0.003408 |
| 1 5 6 7 | 2 2 1 1 | 19 19 | (-) 901 | 0.003545 |
| 1 5 6 7 | 4 2 1 1 | 21 19 | (+) 903 | -0.005280 |
| 1 5 6 7 | 4 2 1 1 | 21 19 | (-) 903 | 0.004333 |
| 1 5 6 7 | 3 3 1 1 | 20 20 | (-) 925 | -0.003426 |
| 7 1 1 2 | 1 2 2 1 | 3 8 | (+) 1161 | 0.003032 |
| 7 1 1 2 | 1 2 3 1 | 5 8 | (+) 1163 | -0.003630 |
| 7 1 1 2 | 1 3 2 1 | 3 9 | (+) 1184 | -0.004010 |
| 7 1 1 2 | 1 3 3 1 | 5 9 | (+) 1186 | 0.010321 |
| 7 6 1 5 | 2 2 3 2 | 6 16 | (-) 1348 | -0.005482 |
| 5 6 3 5 | 1 2 1 2 | 8 16 | (+) 1350 | 0.005817 |
| 5 6 3 5 | 2 2 1 2 | 9 16 | (-) 1351 | 0.004719 |
| 5 6 3 5 | 5 2 1 2 | 12 16 | (-) 1354 | -0.004961 |
| 3 6 5 5 | 2 2 2 2 | 17 16 | (-) 1359 | 0.007275 |
| 4 6 6 5 | 1 2 1 2 | 18 16 | (+) 1360 | 0.005270 |
| 4 6 6 5 | 1 2 1 2 | 18 16 | (-) 1360 | -0.004306 |
| 1 6 7 5 | 2 2 1 2 | 20 16 | (-) 1362 | 0.004212 |
| 1 6 7 5 | 5 2 1 2 | 23 16 | (+) 1365 | 0.003088 |
| 1 6 7 5 | 5 2 1 2 | 23 16 | (-) 1365 | -0.005677 |
| 7 5 1 6 | 1 1 3 1 | 5 17 | (-) 1370 | 0.003804 |
| 7 5 1 6 | 1 2 2 1 | 3 18 | (-) 1391 | 0.003609 |
| 7 5 1 6 | 1 2 3 1 | 5 18 | (-) 1393 | 0.003487 |
| 7 5 1 6 | 1 3 3 1 | 5 19 | (-) 1416 | -0.003166 |
| 7 5 1 6 | 2 4 3 1 | 6 20 | (-) 1440 | 0.003482 |
| 8 5 2 6 | 1 3 1 1 | 7 19 | (-) 1418 | 0.003749 |
| 8 5 2 6 | 1 4 1 1 | 7 20 | (-) 1441 | -0.004245 |
| 5 5 3 6 | 2 4 1 1 | 9 20 | (-) 1443 | -0.003998 |
| 5 5 3 6 | 5 4 1 1 | 12 20 | (-) 1446 | 0.003748 |
| 5 5 3 6 | 1 5 1 1 | 8 21 | (+) 1465 | -0.003074 |
| 3 5 5 6 | 2 3 2 1 | 17 19 | (-) 1428 | 0.003491 |
| 3 5 5 6 | 2 4 2 1 | 17 20 | (-) 1451 | -0.003408 |
| 4 5 6 6 | 1 3 1 1 | 18 19 | (-) 1429 | -0.003361 |
| 4 5 6 6 | 1 4 1 1 | 18 20 | (-) 1452 | 0.003545 |
| 1 5 7 6 | 2 4 1 1 | 20 20 | (-) 1454 | -0.004333 |
| 1 5 7 6 | 1 5 1 1 | 19 21 | (-) 1476 | 0.003426 |
| 4 1 5 1 | 1 5 2 3 | 9 15 | (+) 1717 | -0.004257 |
| 8 2 1 2 | 1 2 1 1 | 1 17 | (+) 1735 | -0.003779 |
| 8 5 1 5 | 1 1 2 2 | 2 26 | (-) 1853 | 0.007122 |
| 8 5 1 5 | 1 2 3 2 | 3 27 | (-) 1867 | 0.004792 |
| 8 5 1 5 | 1 6 3 2 | 3 31 | (-) 1919 | -0.003460 |
| 7 5 2 5 | 1 2 1 2 | 4 27 | (-) 1868 | 0.003707 |
| 7 5 2 5 | 2 2 1 2 | 5 27 | (-) 1869 | -0.003194 |
| 6 5 3 5 | 1 1 1 2 | 6 26 | (-) 1857 | 0.008123 |
| 6 5 3 5 | 2 1 1 2 | 7 26 | (+) 1858 | -0.005442 |
| 6 5 3 5 | 1 2 1 2 | 6 27 | (-) 1870 | 0.003909 |
| 6 5 3 5 | 2 5 1 2 | 7 30 | (+) 1910 | -0.004358 |
| 6 5 3 5 | 2 6 1 2 | 7 31 | (-) 1923 | 0.007122 |
| 4 5 5 5 | 1 1 1 2 | 8 26 | (-) 1859 | 0.005872 |
| 4 5 5 5 | 1 2 2 2 | 9 27 | (-) 1873 | -0.013229 |
| 3 5 6 5 | 2 6 1 1 | 11 25 | (-) 1849 | 0.003460 |
| 3 5 6 5 | 2 2 1 2 | 11 27 | (+) 1875 | 0.010377 |
| 3 5 6 5 | 2 2 1 2 | 11 27 | (-) 1875 | -0.008905 |
| 3 5 6 5 | 2 6 1 2 | 11 31 | (-) 1927 | 0.005872 |
| 2 5 7 5 | 2 6 1 2 | 13 31 | (-) 1929 | 0.008123 |
| 8 6 1 6 | 1 2 1 1 | 1 33 | (-) 1943 | -0.008905 |
| 8 6 1 6 | 1 2 3 1 | 3 33 | (-) 1945 | -0.013229 |
| 4 6 5 6 | 1 1 1 1 | 8 32 | (-) 1937 | 0.004792 |
| 4 6 5 6 | 1 1 2 1 | 9 32 | (-) 1938 | 0.003707 |
| 3 6 6 6 | 1 1 1 1 | 10 32 | (-) 1939 | -0.003194 |
| 3 6 6 6 | 2 1 1 1 | 11 32 | (-) 1940 | -0.003909 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9944
Printed all single excitations greater than 0.199458
Printed all double excitations greater than 0.002943
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -197.8968957986
Total MP2 energy: -198.2446505017
Total CC2 energy: -198.2455631058
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 1.3964745 | 38.00000 | 306490.723 | 98.74 |
| ^1Ag | 2 | 1.5151514 | 41.22937 | 332537.284 | 97.83 |
| ^1Ag | 3 | 1.6280549 | 44.30163 | 357316.749 | 97.05 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 1.2732670 | 34.64736 | 279449.794 | 99.69 |
| ^3Ag | 2 | 1.3432412 | 36.55145 | 294807.361 | 99.58 |
| ^3Ag | 3 | 1.5256795 | 41.51585 | 334847.940 | 99.27 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.7949203 | 21.63088 | 174464.828 | 97.96 |
| ^1B3u | 2 | 1.4209161 | 38.66509 | 311855.038 | 98.09 |
| ^1B3u | 3 | 1.7249849 | 46.93923 | 378590.421 | 98.36 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.7450793 | 20.27464 | 163526.007 | 99.34 |
| ^3B3u | 2 | 1.3660315 | 37.17161 | 299809.258 | 99.36 |
| ^3B3u | 3 | 1.6907004 | 46.00630 | 371065.848 | 99.51 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.7949203 | 21.63088 | 174464.828 | 97.96 |
| ^1B2u | 2 | 1.4209161 | 38.66509 | 311855.038 | 98.09 |
| ^1B2u | 3 | 1.7249849 | 46.93923 | 378590.421 | 98.36 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.7450793 | 20.27464 | 163526.007 | 99.34 |
| ^3B2u | 2 | 1.3660315 | 37.17161 | 299809.258 | 99.36 |
| ^3B2u | 3 | 1.6907004 | 46.00630 | 371065.848 | 99.51 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 1.3844868 | 37.67380 | 303859.720 | 98.67 |
| ^1B1g | 2 | 1.3964744 | 38.00000 | 306490.691 | 98.56 |
| ^1B1g | 3 | 1.8179674 | 49.46941 | 398997.728 | 97.28 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 1.3432412 | 36.55145 | 294807.358 | 99.58 |
| ^3B1g | 2 | 1.3852614 | 37.69488 | 304029.742 | 99.51 |
| ^3B1g | 3 | 1.7921348 | 48.76647 | 393328.111 | 99.02 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 1.1433699 | 31.11268 | 250940.681 | 98.61 |
| ^1B1u | 2 | 1.2406250 | 33.75912 | 272285.707 | 98.36 |
| ^1B1u | 3 | 1.3553449 | 36.88081 | 297463.809 | 97.70 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 1.0539225 | 28.67869 | 231309.242 | 99.61 |
| ^3B1u | 2 | 1.1050348 | 30.06953 | 242527.094 | 99.54 |
| ^3B1u | 3 | 1.2989192 | 35.34539 | 285079.820 | 99.29 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 1.1121282 | 30.26255 | 244083.921 | 98.28 |
| ^1B2g | 2 | 1.3738685 | 37.38486 | 301529.284 | 98.27 |
| ^1B2g | 3 | 1.4711099 | 40.03094 | 322871.296 | 96.73 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 1.1028652 | 30.01049 | 242050.921 | 99.48 |
| ^3B2g | 2 | 1.3133418 | 35.73785 | 288245.207 | 99.46 |
| ^3B2g | 3 | 1.4402819 | 39.19206 | 316105.332 | 98.90 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 1.1121282 | 30.26255 | 244083.921 | 98.28 |
| ^1B3g | 2 | 1.3738685 | 37.38486 | 301529.284 | 98.27 |
| ^1B3g | 3 | 1.4711099 | 40.03094 | 322871.296 | 96.73 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 1.1028652 | 30.01049 | 242050.921 | 99.48 |
| ^3B3g | 2 | 1.3133418 | 35.73785 | 288245.207 | 99.46 |
| ^3B3g | 3 | 1.4402819 | 39.19206 | 316105.332 | 98.90 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 1.1412918 | 31.05613 | 250484.584 | 98.64 |
| ^1Au | 2 | 1.1433699 | 31.11268 | 250940.687 | 98.61 |
| ^1Au | 3 | 2.0693186 | 56.30902 | 454162.939 | 97.26 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 1.1050347 | 30.06953 | 242527.091 | 99.54 |
| ^3Au | 2 | 1.1427045 | 31.09457 | 250794.639 | 99.49 |
| ^3Au | 3 | 2.0434804 | 55.60593 | 448492.094 | 99.01 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -196.8490886075
2 ^1Ag -196.7304117412
3 ^1Ag -196.6175081886
1 ^3Ag -196.9722961484
2 ^3Ag -196.9023219213
3 ^3Ag -196.7198836197
1 ^1B3u -197.4506428508
2 ^1B3u -196.8246469895
3 ^1B3u -196.5205782098
1 ^3B3u -197.5004837869
2 ^3B3u -196.8795316031
3 ^3B3u -196.5548626874
1 ^1B2u -197.4506428508
2 ^1B2u -196.8246469895
3 ^1B2u -196.5205782098
1 ^3B2u -197.5004837869
2 ^3B2u -196.8795316031
3 ^3B2u -196.5548626874
1 ^1B1g -196.8610763369
2 ^1B1g -196.8490887511
3 ^1B1g -196.4275956736
1 ^3B1g -196.9023219359
2 ^3B1g -196.8603016616
3 ^3B1g -196.4534283513
1 ^1B1u -197.1021932238
2 ^1B1u -197.0049381306
3 ^1B1u -196.8902182531
1 ^3B1u -197.1916406404
2 ^3B1u -197.1405283472
3 ^3B1u -196.9466438614
1 ^1B2g -197.1334349233
2 ^1B2g -196.8716945871
3 ^1B2g -196.7744532218
1 ^3B2g -197.1426979491
2 ^3B2g -196.9322212953
3 ^3B2g -196.8052812248
1 ^1B3g -197.1334349233
2 ^1B3g -196.8716945871
3 ^1B3g -196.7744532218
1 ^3B3g -197.1426979491
2 ^3B3g -196.9322212953
3 ^3B3g -196.8052812248
1 ^1Au -197.1042713555
2 ^1Au -197.1021931987
3 ^1Au -196.1762444763
1 ^3Au -197.1405283597
2 ^3Au -197.1028586412
3 ^3Au -196.2020827487
Total SCF energy: -197.8968957986
Total RSTAR energy: -198.2455631058
Total CCSD energy: -198.2530905898
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 1.3933909 | 37.91609 | 305813.946 | 98.36 |
| ^1Ag | 2 | 1.5070860 | 41.00990 | 330767.149 | 96.30 |
| ^1Ag | 3 | 1.6195777 | 44.07095 | 355456.206 | 94.86 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 1.2703874 | 34.56900 | 278817.806 | 99.67 |
| ^3Ag | 2 | 1.3408776 | 36.48714 | 294288.610 | 99.54 |
| ^3Ag | 3 | 1.5189074 | 41.33157 | 333361.636 | 99.12 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.7962688 | 21.66758 | 174760.793 | 97.67 |
| ^1B3u | 2 | 1.4170866 | 38.56089 | 311014.564 | 97.38 |
| ^1B3u | 3 | 1.7192047 | 46.78194 | 377321.807 | 97.84 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.7461614 | 20.30408 | 163763.497 | 99.32 |
| ^3B3u | 2 | 1.3601791 | 37.01236 | 298524.801 | 99.18 |
| ^3B3u | 3 | 1.6849334 | 45.84937 | 369800.126 | 99.40 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.7962688 | 21.66758 | 174760.793 | 97.67 |
| ^1B2u | 2 | 1.4170866 | 38.56089 | 311014.564 | 97.38 |
| ^1B2u | 3 | 1.7192047 | 46.78194 | 377321.807 | 97.84 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.7461614 | 20.30408 | 163763.497 | 99.32 |
| ^3B2u | 2 | 1.3601791 | 37.01236 | 298524.801 | 99.18 |
| ^3B2u | 3 | 1.6849334 | 45.84937 | 369800.126 | 99.40 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 1.3822682 | 37.61343 | 303372.793 | 98.38 |
| ^1B1g | 2 | 1.3933902 | 37.91608 | 305813.804 | 98.10 |
| ^1B1g | 3 | 1.8102131 | 49.25840 | 397295.844 | 92.72 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 1.3408768 | 36.48711 | 294288.431 | 99.54 |
| ^3B1g | 2 | 1.3813452 | 37.58831 | 303170.221 | 99.41 |
| ^3B1g | 3 | 1.7884638 | 48.66657 | 392522.422 | 98.83 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 1.1413985 | 31.05903 | 250508.015 | 98.28 |
| ^1B1u | 2 | 1.2399823 | 33.74163 | 272144.645 | 98.06 |
| ^1B1u | 3 | 1.3568359 | 36.92138 | 297791.063 | 97.38 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 1.0513205 | 28.60789 | 230738.183 | 99.58 |
| ^3B1u | 2 | 1.1031473 | 30.01817 | 242112.851 | 99.49 |
| ^3B1u | 3 | 1.2989783 | 35.34700 | 285092.781 | 99.26 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 1.1062163 | 30.10168 | 242786.402 | 97.57 |
| ^1B2g | 2 | 1.3701408 | 37.28343 | 300711.144 | 97.73 |
| ^1B2g | 3 | 1.4695894 | 39.98956 | 322537.583 | 95.63 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 1.0982027 | 29.88362 | 241027.640 | 99.38 |
| ^3B2g | 2 | 1.3094964 | 35.63321 | 287401.228 | 99.32 |
| ^3B2g | 3 | 1.4395572 | 39.17234 | 315946.286 | 98.73 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 1.1062163 | 30.10168 | 242786.402 | 97.57 |
| ^1B3g | 2 | 1.3701408 | 37.28343 | 300711.144 | 97.73 |
| ^1B3g | 3 | 1.4695894 | 39.98956 | 322537.583 | 95.63 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 1.0982027 | 29.88362 | 241027.640 | 99.38 |
| ^3B3g | 2 | 1.3094964 | 35.63321 | 287401.228 | 99.32 |
| ^3B3g | 3 | 1.4395572 | 39.17234 | 315946.286 | 98.73 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 1.1390486 | 30.99509 | 249992.272 | 98.34 |
| ^1Au | 2 | 1.1413985 | 31.05903 | 250508.015 | 98.28 |
| ^1Au | 3 | 2.0622897 | 56.11776 | 452620.273 | 95.87 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 1.1031474 | 30.01817 | 242112.864 | 99.49 |
| ^3Au | 2 | 1.1399380 | 31.01929 | 250187.476 | 99.42 |
| ^3Au | 3 | 2.0371993 | 55.43501 | 447113.551 | 98.65 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -196.8596997162
2 ^1Ag -196.7460045563
3 ^1Ag -196.6335129329
1 ^3Ag -196.9827031795
2 ^3Ag -196.9122130094
3 ^3Ag -196.7341832028
1 ^1B3u -197.4568218199
2 ^1B3u -196.8360039569
3 ^1B3u -196.5338859234
1 ^3B3u -197.5069291894
2 ^3B3u -196.8929115009
3 ^3B3u -196.5681572247
1 ^1B2u -197.4568218199
2 ^1B2u -196.8360039569
3 ^1B2u -196.5338859234
1 ^3B2u -197.5069291894
2 ^3B2u -196.8929115009
3 ^3B2u -196.5681572247
1 ^1B1g -196.8708224248
2 ^1B1g -196.8597003600
3 ^1B1g -196.4428775154
1 ^3B1g -196.9122138240
2 ^3B1g -196.8717454128
3 ^3B1g -196.4646268230
1 ^1B1u -197.1116920804
2 ^1B1u -197.0131083390
3 ^1B1u -196.8962546600
1 ^3B1u -197.2017700647
2 ^3B1u -197.1499432599
3 ^3B1u -196.9541122883
1 ^1B2g -197.1468743383
2 ^1B2g -196.8829497925
3 ^1B2g -196.7835012153
1 ^3B2g -197.1548878488
2 ^3B2g -196.9435942301
3 ^3B2g -196.8135333735
1 ^1B3g -197.1468743383
2 ^1B3g -196.8829497925
3 ^1B3g -196.7835012153
1 ^3B3g -197.1548878488
2 ^3B3g -196.9435942301
3 ^3B3g -196.8135333735
1 ^1Au -197.1140419765
2 ^1Au -197.1116920807
3 ^1Au -196.1908008666
1 ^3Au -197.1499432002
2 ^3Au -197.1131525621
3 ^3Au -196.2158913361
Total SCF energy: -197.8968957986
Total RSTAR energy: -198.2530905898
Total CC3 energy: -198.2566571480
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 1.3941463 | 37.93665 | 305979.742 | 98.16 |
| ^1Ag | 2 | 1.5048435 | 40.94887 | 330274.964 | 94.00 |
| ^1Ag | 3 | 1.6124918 | 43.87813 | 353901.033 | 87.44 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 1.2717666 | 34.60653 | 279120.498 | 99.65 |
| ^3Ag | 2 | 1.3417556 | 36.51103 | 294481.312 | 99.51 |
| ^3Ag | 3 | 1.5231839 | 41.44794 | 334300.217 | 99.01 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.8006177 | 21.78592 | 175715.270 | 97.44 |
| ^1B3u | 2 | 1.4160455 | 38.53256 | 310786.070 | 97.04 |
| ^1B3u | 3 | 1.7199187 | 46.80137 | 377478.520 | 97.65 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.7505920 | 20.42465 | 164735.911 | 99.25 |
| ^3B3u | 2 | 1.3590926 | 36.98279 | 298286.347 | 99.08 |
| ^3B3u | 3 | 1.6856898 | 45.86995 | 369966.147 | 99.35 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.8006177 | 21.78592 | 175715.270 | 97.44 |
| ^1B2u | 2 | 1.4160455 | 38.53256 | 310786.070 | 97.04 |
| ^1B2u | 3 | 1.7199187 | 46.80137 | 377478.520 | 97.65 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.7505920 | 20.42465 | 164735.911 | 99.25 |
| ^3B2u | 2 | 1.3590926 | 36.98279 | 298286.347 | 99.08 |
| ^3B2u | 3 | 1.6856898 | 45.86995 | 369966.147 | 99.35 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 1.3832192 | 37.63931 | 303581.531 | 98.28 |
| ^1B1g | 2 | 1.3941459 | 37.93664 | 305979.655 | 97.84 |
| ^1B1g | 3 | 1.6619625 | 45.22430 | 364758.612 | 0.28 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 1.3417530 | 36.51096 | 294480.749 | 99.51 |
| ^3B1g | 2 | 1.3822552 | 37.61308 | 303369.956 | 99.32 |
| ^3B1g | 3 | 1.6124858 | 43.87797 | 353899.733 | 1.42 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 1.1423360 | 31.08454 | 250713.777 | 98.16 |
| ^1B1u | 2 | 1.2401963 | 33.74746 | 272191.630 | 97.91 |
| ^1B1u | 3 | 1.3621780 | 37.06675 | 298963.517 | 97.07 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 1.0525630 | 28.64170 | 231010.869 | 99.55 |
| ^3B1u | 2 | 1.1040847 | 30.04367 | 242318.580 | 99.46 |
| ^3B1u | 3 | 1.3039959 | 35.48353 | 286194.014 | 99.17 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 1.1088212 | 30.17256 | 243358.117 | 97.33 |
| ^1B2g | 2 | 1.3718310 | 37.32942 | 301082.105 | 97.51 |
| ^1B2g | 3 | 1.4744749 | 40.12250 | 323609.827 | 94.59 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 1.1011263 | 29.96317 | 241669.278 | 99.32 |
| ^3B2g | 2 | 1.3114997 | 35.68772 | 287840.902 | 99.24 |
| ^3B2g | 3 | 1.4442394 | 39.29975 | 316973.899 | 98.45 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 1.1088212 | 30.17256 | 243358.117 | 97.33 |
| ^1B3g | 2 | 1.3718310 | 37.32942 | 301082.105 | 97.51 |
| ^1B3g | 3 | 1.4744749 | 40.12250 | 323609.827 | 94.59 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 1.1011263 | 29.96317 | 241669.278 | 99.32 |
| ^3B3g | 2 | 1.3114997 | 35.68772 | 287840.902 | 99.24 |
| ^3B3g | 3 | 1.4442394 | 39.29975 | 316973.899 | 98.45 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 1.1400011 | 31.02101 | 250201.316 | 98.24 |
| ^1Au | 2 | 1.1423331 | 31.08447 | 250713.143 | 98.16 |
| ^1Au | 3 | 1.9281091 | 52.46652 | 423171.029 | 0.17 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 1.1040738 | 30.04338 | 242316.186 | 99.46 |
| ^3Au | 2 | 1.1409530 | 31.04691 | 250410.235 | 99.38 |
| ^3Au | 3 | 1.9161975 | 52.14239 | 420556.732 | 0.12 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -196.8625108486
2 ^1Ag -196.7518136744
3 ^1Ag -196.6441653818
1 ^3Ag -196.9848905718
2 ^3Ag -196.9149015527
3 ^3Ag -196.7334732712
1 ^1B3u -197.4560394632
2 ^1B3u -196.8406116063
3 ^1B3u -196.5367384460
1 ^3B3u -197.5060651006
2 ^3B3u -196.8975645394
3 ^3B3u -196.5709673367
1 ^1B2u -197.4560394632
2 ^1B2u -196.8406116063
3 ^1B2u -196.5367384460
1 ^3B2u -197.5060651006
2 ^3B2u -196.8975645394
3 ^3B2u -196.5709673367
1 ^1B1g -196.8734379019
2 ^1B1g -196.8625112483
3 ^1B1g -196.5946946078
1 ^3B1g -196.9149041174
2 ^3B1g -196.8744019120
3 ^3B1g -196.6441713019
1 ^1B1u -197.1143211167
2 ^1B1u -197.0164608179
3 ^1B1u -196.8944791243
1 ^3B1u -197.2040941707
2 ^3B1u -197.1525724504
3 ^3B1u -196.9526612601
1 ^1B2g -197.1478359699
2 ^1B2g -196.8848261248
3 ^1B2g -196.7821822718
1 ^3B2g -197.1555308873
2 ^3B2g -196.9451574852
3 ^3B2g -196.8124177841
1 ^1B3g -197.1478359699
2 ^1B3g -196.8848261248
3 ^1B3g -196.7821822718
1 ^3B3g -197.1555308873
2 ^3B3g -196.9451574852
3 ^3B3g -196.8124177841
1 ^1Au -197.1166560626
2 ^1Au -197.1143240076
3 ^1Au -196.3285480510
1 ^3Au -197.1525833550
2 ^3Au -197.1157041545
3 ^3Au -196.3404596683
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 1551.784 276.340
Date and time (Linux) : Wed Oct 9 09:47:29 2019
Host name : nazare077.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 25 minutes 52 seconds
Total wall time used in DALTON: 4 minutes 36 seconds
Date and time (Linux) : Wed Oct 9 09:47:29 2019
Host name : nazare077.cluster
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