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BSE-PES/Data/diatomics/N2/DZ-FC/n2_n2-15.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 09:05:25 2019
Host name : nazare024.cluster
* Work memory size : 6400000000 = 47.684 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/N2/DZ-FC
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
.FREEZE
2 0
*CCEXCI
.NCCEXCI
3 3 3 3 3 3 3 3
3 3 3 3 3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVDZ
N2/Scan
Dalton Run w/o symmetry
AtomTypes=1 Charge=0 Cartesian
Charge=7.0 Atoms=2
N 0.0000000 0.0000000000 0.000
N 0.00000000 0.0000000000 1.500
*******************************************************************
*********** Output from DALTON general input processing ***********
*******************************************************************
--------------------------------------------------------------------------------
Overall default print level: 0
Print level for DALTON.STAT: 1
HERMIT 1- and 2-electron integral sections will be executed
"Old" integral transformation used (limited to max 255 basis functions)
Wave function sections will be executed (SIRIUS module)
--------------------------------------------------------------------------------
****************************************************************************
*************** Output of molecule and basis set information ***************
****************************************************************************
The two title cards from your ".mol" input:
------------------------------------------------------------------------
1: N2/Scan
2: Dalton Run w/o symmetry
------------------------------------------------------------------------
Atomic type no. 1
--------------------
Nuclear charge: 7.00000
Number of symmetry independent centers: 2
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 7 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVDZ"
SYMADD: Requested addition of symmetry
--------------------------------------
Symmetry test threshold: 5.00E-06
@ The molecule is centered at center of mass and rotated
@ so principal axes of inertia are along coordinate axes.
Symmetry class found: D(oo,h)
Symmetry Independent Centres
----------------------------
7 : 0.00000000 0.00000000 0.75000000 Isotope 1
The following elements were found: X Y Z
SYMGRP: Point group information
-------------------------------
@ Full point group is: D(oo,h)
@ Represented as: D2h
@ * The irrep name for each symmetry: 1: Ag 2: B3u 3: B2u 4: B1g 5: B1u 6: B2g 7: B3g 8: Au
* The point group was generated by:
Reflection in the yz-plane
Reflection in the xz-plane
Reflection in the xy-plane
* Group multiplication table
| E C2z C2y C2x i Oxy Oxz Oyz
-----+----------------------------------------
E | E C2z C2y C2x i Oxy Oxz Oyz
C2z | C2z E C2x C2y Oxy i Oyz Oxz
C2y | C2y C2x E C2z Oxz Oyz i Oxy
C2x | C2x C2y C2z E Oyz Oxz Oxy i
i | i Oxy Oxz Oyz E C2z C2y C2x
Oxy | Oxy i Oyz Oxz C2z E C2x C2y
Oxz | Oxz Oyz i Oxy C2y C2x E C2z
Oyz | Oyz Oxz Oxy i C2x C2y C2z E
* Character table
| E C2z C2y C2x i Oxy Oxz Oyz
-----+----------------------------------------
Ag | 1 1 1 1 1 1 1 1
B3u | 1 -1 -1 1 -1 1 1 -1
B2u | 1 -1 1 -1 -1 1 -1 1
B1g | 1 1 -1 -1 1 1 -1 -1
B1u | 1 1 -1 -1 -1 -1 1 1
B2g | 1 -1 1 -1 1 -1 1 -1
B3g | 1 -1 -1 1 1 -1 -1 1
Au | 1 1 1 1 -1 -1 -1 -1
* Direct product table
| Ag B3u B2u B1g B1u B2g B3g Au
-----+----------------------------------------
Ag | Ag B3u B2u B1g B1u B2g B3g Au
B3u | B3u Ag B1g B2u B2g B1u Au B3g
B2u | B2u B1g Ag B3u B3g Au B1u B2g
B1g | B1g B2u B3u Ag Au B3g B2g B1u
B1u | B1u B2g B3g Au Ag B3u B2u B1g
B2g | B2g B1u Au B3g B3u Ag B1g B2u
B3g | B3g Au B1u B2g B2u B1g Ag B3u
Au | Au B3g B2g B1u B1g B2u B3u Ag
Isotopic Masses
---------------
N _1 14.003074
N _2 14.003074
Total mass: 28.006148 amu
Natural abundance: 99.261 %
Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
Atoms and basis sets
--------------------
Number of atom types : 1
Total number of atoms: 2
Basis set used is "cc-pVDZ" from the basis set library.
label atoms charge prim cont basis
----------------------------------------------------------------------
N 2 7.0000 27 15 [9s4p1d|3s2p1d]
----------------------------------------------------------------------
total: 2 14.0000 54 30
----------------------------------------------------------------------
Cartesian basis used.
(Note that d, f, ... atomic GTOs are not all normalized.)
Threshold for neglecting AO integrals: 1.00D-12
Cartesian Coordinates (a.u.)
----------------------------
Total number of coordinates: 6
N / 1 : 1 x 0.0000000000 2 y 0.0000000000 3 z 0.7500000000
N / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -0.7500000000
Symmetry Coordinates
--------------------
Number of coordinates in each symmetry: 1 1 1 0 1 1 1 0
Symmetry Ag ( 1)
1 N z [ 3 - 6 ]/2
Symmetry B3u ( 2)
2 N x [ 1 + 4 ]/2
Symmetry B2u ( 3)
3 N y [ 2 + 5 ]/2
Symmetry B1u ( 5)
4 N z [ 3 + 6 ]/2
Symmetry B2g ( 6)
5 N x [ 1 - 4 ]/2
Symmetry B3g ( 7)
6 N y [ 2 - 5 ]/2
Interatomic separations (in Angstrom):
--------------------------------------
N _1 N _2
------ ------
N _1: 0.000000
N _2: 0.793766 0.000000
Max interatomic separation is 0.7938 Angstrom ( 1.5000 Bohr)
between atoms 2 and 1, "N _2" and "N _1".
Min YX interatomic separation is 0.7938 Angstrom ( 1.5000 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: N _2 N _1 0.793766
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 4.411418 0.000000 1.000000 0.000000
IC 4.411418 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 114561.59 MHz ( 3.821363 cm-1)
@ Nuclear repulsion energy : 32.666666666667 Hartree
Symmetry Orbitals
-----------------
Number of orbitals in each symmetry: 8 3 3 1 8 3 3 1
Symmetry Ag ( 1)
1 N s 1 + 2
2 N s 3 + 4
3 N s 5 + 6
4 N pz 11 - 12
5 N pz 17 - 18
6 N dxx 19 + 20
7 N dyy 25 + 26
8 N dzz 29 + 30
Symmetry B3u( 2)
9 N px 7 + 8
10 N px 13 + 14
11 N dxz 23 - 24
Symmetry B2u( 3)
12 N py 9 + 10
13 N py 15 + 16
14 N dyz 27 - 28
Symmetry B1g( 4)
15 N dxy 21 + 22
Symmetry B1u( 5)
16 N s 1 - 2
17 N s 3 - 4
18 N s 5 - 6
19 N pz 11 + 12
20 N pz 17 + 18
21 N dxx 19 - 20
22 N dyy 25 - 26
23 N dzz 29 - 30
Symmetry B2g( 6)
24 N px 7 - 8
25 N px 13 - 14
26 N dxz 23 + 24
Symmetry B3g( 7)
27 N py 9 - 10
28 N py 15 - 16
29 N dyz 27 + 28
Symmetry Au ( 8)
30 N dxy 21 - 22
Symmetries of electric field: B3u(2) B2u(3) B1u(5)
Symmetries of magnetic field: B3g(7) B2g(6) B1g(4)
.---------------------------------------.
| Starting in Integral Section (HERMIT) |
`---------------------------------------'
***************************************************************************************
****************** Output from **INTEGRALS input processing (HERMIT) ******************
***************************************************************************************
*************************************************************************
****************** Output from HERMIT input processing ******************
*************************************************************************
Default print level: 1
* Nuclear model: Point charge
Calculation of one- and two-electron Hamiltonian integrals.
The following one-electron property integrals are calculated as requested:
- overlap integrals
- dipole length integrals
- Geometrical derivatives of overlap integrals
- Geometrical derivatives of one-electron Hamiltonian integrals
Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000
Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000
Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000
Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000
************************************************************************
************************** Output from HERINT **************************
************************************************************************
Nuclear contribution to dipole moments
--------------------------------------
All dipole components are zero by symmetry
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 15467 ( 14.3% )
HERMIT - Megabytes written: 0.179
Total CPU time used in HERMIT: 0.05 seconds
Total wall time used in HERMIT: 0.03 seconds
.----------------------------------.
| End of Integral Section (HERMIT) |
`----------------------------------'
.--------------------------------------------.
| Starting in Wave Function Section (SIRIUS) |
`--------------------------------------------'
NCCEXCI for singlet: 3 3 3 3 3 3 3 3
NCCEXCI for triplet: 3 3 3 3 3 3 3 3
*** Output from Huckel module :
Using EWMO model: F
Using EHT model: T
Number of Huckel orbitals each symmetry: 3 1 1 0 3 1 1 0
Huckel EHT eigenvalues for symmetry : 1
-15.823956 -1.436432 -0.375653
Huckel EHT eigenvalues for symmetry : 2
-0.716507
Huckel EHT eigenvalues for symmetry : 3
-0.716507
Huckel EHT eigenvalues for symmetry : 5
-15.736819 -0.783069 -0.121671
Huckel EHT eigenvalues for symmetry : 6
-0.300893
Huckel EHT eigenvalues for symmetry : 7
-0.300893
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 09:05:25 2019
Host name : nazare024.cluster
Title lines from ".mol" input file:
N2/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EHT " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 14
@ Number of electrons in active shells 0
@ Total charge of the molecule 0
@ Spin multiplicity and 2 M_S 1 0
@ Total number of symmetries 8 (point group: D2h)
@ Reference state symmetry 1 (irrep name : Ag )
Orbital specifications
======================
@ Abelian symmetry species All | 1 2 3 4 5 6 7 8
@ | Ag B3u B2u B1g B1u B2g B3g Au
--- | --- --- --- --- --- --- --- ---
@ Total number of orbitals 30 | 8 3 3 1 8 3 3 1
@ Number of basis functions 30 | 8 3 3 1 8 3 3 1
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 7 | 3 1 1 0 2 0 0 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Implicit frozen core calculation
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 14 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
@ 1 -107.713138284 3.88D+00 -1.08D+02 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 1.983620
@ MULPOP N _1 0.00; N _2 0.00;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -108.347056961 7.58D-01 -6.34D-01 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 1.954830
@ MULPOP N _1 0.00; N _2 0.00;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -108.372190149 1.41D-01 -2.51D-02 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 1.964180
@ MULPOP N _1 0.00; N _2 0.00;
3 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 4 -108.373735338 2.21D-02 -1.55D-03 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 1.964138
@ MULPOP N _1 -0.00; N _2 -0.00;
-----------------------------------------------------------------------------
@ 5 -108.373779944 2.13D-03 -4.46D-05 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 1.964223
@ MULPOP N _1 0.00; N _2 0.00;
-----------------------------------------------------------------------------
@ 6 -108.373780458 2.68D-04 -5.14D-07 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 1.964225
@ MULPOP N _1 0.00; N _2 0.00;
-----------------------------------------------------------------------------
@ 7 -108.373780466 1.81D-05 -7.27D-09 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 1.964226
@ MULPOP N _1 0.00; N _2 0.00;
-----------------------------------------------------------------------------
@ 8 -108.373780466 7.00D-07 -2.62D-11 3 1 1 0 2 0 0 0
@ *** DIIS converged in 8 iterations !
@ Converged SCF energy, gradient: -108.373780465550 7.00D-07
- total time used in SIRFCK : 0.00 seconds
*** SCF orbital energy analysis ***
Only the 20 lowest virtual orbital energies printed in each symmetry.
Number of electrons : 14
Orbital occupations : 3 1 1 0 2 0 0 0
Sym Hartree-Fock orbital energies
1 Ag -15.63290141 -1.66859863 -0.64399863 0.73116447 0.88448854
1.68888847 2.91336902 3.83033016
2 B3u -0.78704257 0.75327606 2.29658442
3 B2u -0.78704257 0.75327606 2.29658442
4 B1g 1.68888847
5 B1u -15.59510317 -0.66243714 0.62961347 1.50224657 2.15684279
2.55055295 4.62620887 5.42761434
6 B2g 0.36239754 1.16722983 3.43918646
7 B3g 0.36239754 1.16722983 3.43918646
8 Au 2.55055295
E(LUMO) : 0.36239754 au (symmetry 6)
- E(HOMO) : -0.64399863 au (symmetry 1)
------------------------------------------
gap : 1.00639616 au
NOTE: MOLECULAR ORBITALS ARE NOT CANONICAL HARTREE-FOCK ORBITALS
Largest off-diagonal Fock matrix element is 6.40D-04
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.021 0.005
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep Ag in D2h )
@ Total charge of molecule: 0
@ Final HF energy: -108.373780465550
@ Nuclear repulsion: 32.666666666667
@ Electronic energy: -141.040447132216
@ Final gradient norm: 0.000000700301
Date and time (Linux) : Wed Oct 9 09:05:25 2019
Host name : nazare024.cluster
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 9Oct19 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (Ag )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :s 0.7044 -0.0787 0.0262 -0.1547 -0.3079 0.0000 0.5321
2 N :s 0.0043 0.5986 0.2358 -0.5679 -1.3611 0.0000 1.1071
3 N :s 0.0007 -0.2129 0.2298 0.2908 1.9117 -0.0000 -1.2580
4 N :pz -0.0070 -0.4326 0.6855 0.5070 -0.4672 -0.0000 -0.1121
5 N :pz 0.0034 0.1810 -0.1281 -1.5115 0.2927 -0.0000 0.9245
6 N :dxx -0.0019 -0.0094 0.0077 -0.0158 -0.1126 -0.2989 0.4271
7 N :dyy -0.0019 -0.0094 0.0077 -0.0158 -0.1126 0.2989 0.4271
8 N :dzz 0.0007 0.0315 -0.0290 -0.0060 -0.2094 0.0000 -0.4321
Orbital 8
1 N :s 0.7578
2 N :s 3.6972
3 N :s -1.4595
4 N :pz 0.1708
5 N :pz 0.1773
6 N :dxx -0.3809
7 N :dyy -0.3809
8 N :dzz -0.9690
Molecular orbitals for symmetry species 2 (B3u)
------------------------------------------------
Orbital 1 2 3
1 N :px 0.6795 -0.7802 0.6016
2 N :px -0.1434 0.9739 -0.4028
3 N :dxz -0.0530 0.0838 0.6592
Molecular orbitals for symmetry species 3 (B2u)
------------------------------------------------
Orbital 1 2 3
1 N :py 0.6795 -0.7802 0.6016
2 N :py -0.1434 0.9739 -0.4028
3 N :dyz -0.0530 0.0838 0.6592
Molecular orbitals for symmetry species 4 (B1g)
------------------------------------------------
Orbital 1
1 N :dxy 0.5979
Molecular orbitals for symmetry species 5 (B1u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :s 0.7118 -0.0088 -0.0204 -0.5772 -0.2443 -0.0000 -0.0105
2 N :s 0.0145 0.5596 0.2869 -2.0634 -1.3235 -0.0000 1.5999
3 N :s -0.0041 0.0390 10.0765 13.6206 10.3122 0.0000 8.8608
4 N :pz -0.0079 0.3799 0.1221 -0.7982 0.2820 -0.0000 -0.3932
5 N :pz 0.0028 0.0006 -4.3898 -3.5895 -3.5087 -0.0000 -2.7221
6 N :dxx -0.0014 0.0046 -0.0239 -0.0687 -0.2627 -0.4560 -0.7844
7 N :dyy -0.0014 0.0046 -0.0239 -0.0687 -0.2627 0.4560 -0.7844
8 N :dzz 0.0003 -0.0028 0.0326 -0.1461 0.3106 0.0000 -0.4465
Orbital 8
1 N :s 1.5391
2 N :s 5.0074
3 N :s -4.0659
4 N :pz -3.1393
5 N :pz 1.5658
6 N :dxx -0.0989
7 N :dyy -0.0989
8 N :dzz 0.7510
Molecular orbitals for symmetry species 6 (B2g)
------------------------------------------------
Orbital 1 2 3
1 N :px 0.5317 -1.0494 -1.5086
2 N :px 0.8739 1.8834 0.0078
3 N :dxz -0.0001 -0.2571 1.4800
Molecular orbitals for symmetry species 7 (B3g)
------------------------------------------------
Orbital 1 2 3
1 N :py 0.5317 -1.0494 -1.5086
2 N :py 0.8739 1.8834 0.0078
3 N :dyz -0.0001 -0.2571 1.4800
Molecular orbitals for symmetry species 8 (Au )
------------------------------------------------
Orbital 1
1 N :dxy 0.9120
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 09:05:25 2019
Host name : nazare024.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 *
* *
* *
*******************************************************************************
*******************************************************************************
I am freezing!
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -15.6329
Freezing HF-orbital 16 of symmetry 5 and with orbital energy -15.5951
In total frozen-core per symmetry-class: 1 0 0 0 1 0 0 0
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 20
Number of t2 amplitudes : 981
Total number of amplitudes in ccsd : 1001
Iter. 1: Coupled cluster MP2 energy : -108.6111599259993596
Iter. 1: Coupled cluster CC2 energy : -108.6111536829447317
Iter. 2: Coupled cluster CC2 energy : -108.6121184400233375
Iter. 3: Coupled cluster CC2 energy : -108.6121698949615535
Iter. 4: Coupled cluster CC2 energy : -108.6121641791149557
Iter. 5: Coupled cluster CC2 energy : -108.6121640785879663
Iter. 6: Coupled cluster CC2 energy : -108.6121641101637749
Iter. 7: Coupled cluster CC2 energy : -108.6121641108268676
CC2 energy converged to within 0.10D-07 is -108.612164110827
Final 2-norm of the CC vector function: 9.52144957D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -108.3737804655
Total MP2 energy: -108.6111599260
Total CC2 energy: -108.6121641108
+--------------------------------------------+
! 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: 1001
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 15
Start vector guessed from diagonal
... selected element no. 6
Start vector guessed from diagonal
... selected element no. 7
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.9235374420 25.1307321672
2 0.9799049520 26.6645701378
3 1.1028017128 30.0087611133
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -107.688626668802328
@@ 1 2 -107.632259158838394
@@ 1 3 -107.509362398067680
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 25.1307 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1511 %
Double Excitation Contribution : 2.8489 %
||T1||/||T2|| : 5.8396
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 6 | | 0.306709 |
| 5 5 | 1 1 | 15 | | 0.903423 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 1 2 | 15 6 | 111 | 0.037962 |
| 5 1 5 1 | 1 2 1 2 | 15 7 | 112 | -0.037262 |
| 5 5 5 5 | 1 1 1 1 | 15 15 | 120 | 0.041535 |
| 6 5 2 1 | 1 1 1 2 | 13 7 | 505 | 0.060696 |
| 6 5 2 1 | 2 1 1 2 | 14 7 | 518 | -0.034261 |
| 7 5 3 1 | 1 1 1 2 | 16 7 | 547 | 0.060696 |
| 7 5 3 1 | 2 1 1 2 | 17 7 | 563 | -0.034261 |
| 1 5 5 1 | 2 1 1 2 | 20 7 | 617 | -0.040108 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9624
Printed all single excitations greater than 0.197131
Printed all double excitations greater than 0.033757
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.6646 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0222 %
Double Excitation Contribution : 3.9778 %
||T1||/||T2|| : 4.9132
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 6 | | 0.906168 |
| 5 5 | 1 1 | 15 | | -0.333068 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 7 6 | 27 | -0.045148 |
| 6 5 2 1 | 1 1 1 2 | 13 7 | 505 | -0.056385 |
| 7 5 3 1 | 1 1 1 2 | 16 7 | 547 | -0.056385 |
| 1 6 5 2 | 1 1 1 1 | 19 13 | 604 | 0.077520 |
| 1 7 5 3 | 1 1 1 1 | 19 16 | 607 | 0.077520 |
| 1 1 5 5 | 2 1 1 1 | 20 19 | 629 | -0.040026 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.195982
Printed all double excitations greater than 0.039889
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.0088 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4300 %
Double Excitation Contribution : 3.5700 %
||T1||/||T2|| : 5.1972
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 7 | | 0.934814 |
| 2 2 | 1 1 | 11 | | -0.206781 |
| 3 3 | 1 1 | 13 | | -0.206781 |
+-----------------------------------------------------------------------------+
| 6 2 5 1 | 1 1 1 2 | 11 3 | 268 | -0.039715 |
| 7 3 5 1 | 1 1 1 2 | 11 3 | 359 | -0.039715 |
| 1 6 5 2 | 2 1 1 1 | 20 13 | 623 | 0.068800 |
| 1 6 5 2 | 2 2 1 1 | 20 14 | 624 | -0.038994 |
| 1 7 5 3 | 2 1 1 1 | 20 16 | 626 | 0.068800 |
| 1 7 5 3 | 2 2 1 1 | 20 17 | 627 | -0.038994 |
| 1 1 5 5 | 2 2 1 1 | 20 20 | 630 | -0.040744 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9883
Printed all single excitations greater than 0.196398
Printed all double excitations greater than 0.037789
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1982
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 15
Start vector guessed from diagonal
... selected element no. 6
Start vector guessed from diagonal
... selected element no. 7
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8281335311 22.5346596929
2 0.9598405723 26.1185905939
3 1.0145278265 27.6067064773
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -107.784030579690452
@@ 1 2 -107.652323538500511
@@ 1 3 -107.597636284374957
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.5347 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5363 %
Double Excitation Contribution (+/-): 0.1300 % / 0.3337 %
||T1||/||T2|| : 14.6512
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 6 | | 0.489556 |
| 1 1 | 2 2 | 7 | | -0.235046 |
| 5 5 | 1 1 | 15 | | 0.828537 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.018727 |
| 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | 0.018727 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9910
Printed all single excitations greater than 0.199536
Printed all double excitations greater than 0.013619
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.1186 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7351 %
Double Excitation Contribution (+/-): 0.3989 % / 0.8660 %
||T1||/||T2|| : 8.8352
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 6 | | 0.849051 |
| 1 1 | 2 2 | 7 | | 0.284216 |
| 5 5 | 1 1 | 15 | | -0.392009 |
+-----------------------------------------------------------------------------+
| 6 1 5 2 | 1 1 1 1 | 11 5 | (+) 270 | -0.027221 |
| 7 1 5 3 | 1 1 1 1 | 11 6 | (+) 362 | -0.027221 |
| 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | -0.026414 |
| 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | -0.026414 |
| 1 6 5 2 | 1 1 1 1 | 19 13 | (-) 604 | -0.035954 |
| 1 7 5 3 | 1 1 1 1 | 19 16 | (-) 607 | -0.035954 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9802
Printed all single excitations greater than 0.198731
Printed all double excitations greater than 0.022493
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.6067 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7354 %
Double Excitation Contribution (+/-): 0.4586 % / 0.8061 %
||T1||/||T2|| : 8.8360
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 7 | | 0.755683 |
| 2 2 | 1 1 | 11 | | 0.356609 |
| 3 3 | 1 1 | 13 | | 0.356609 |
| 5 5 | 1 1 | 15 | | 0.352744 |
+-----------------------------------------------------------------------------+
| 6 1 5 2 | 1 2 1 1 | 11 6 | (+) 271 | -0.023086 |
| 7 1 5 3 | 1 2 1 1 | 11 7 | (+) 363 | -0.023086 |
| 6 5 2 1 | 1 1 1 2 | 13 7 | (+) 505 | 0.023502 |
| 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.026865 |
| 7 5 3 1 | 1 1 1 2 | 16 7 | (+) 547 | 0.023502 |
| 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | 0.026865 |
| 1 6 5 2 | 2 1 1 1 | 20 13 | (-) 623 | -0.030174 |
| 1 7 5 3 | 2 1 1 1 | 20 16 | (-) 626 | -0.030174 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9774
Printed all single excitations greater than 0.198731
Printed all double excitations greater than 0.022491
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 844
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 11
Start vector guessed from diagonal
... selected element no. 3
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 0.6372945670 17.3416673171
2 0.9527991765 25.9269844661
3 1.1426779583 31.0938489520
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -107.974869543843781
@@ 2 2 -107.659364934346584
@@ 2 3 -107.469486152509191
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.3417 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5827 %
Double Excitation Contribution : 3.4173 %
||T1||/||T2|| : 5.3163
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 11 | | 0.973507 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.095261 |
| 5 5 2 1 | 2 6 1 1 | 8 6 | 434 | -0.040627 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.073993 |
| 5 5 2 1 | 5 6 1 1 | 11 6 | 437 | -0.039080 |
| 2 5 5 1 | 1 6 1 1 | 14 6 | 440 | -0.044382 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9836
Printed all single excitations greater than 0.196553
Printed all double excitations greater than 0.036972
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.9270 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1051 %
Double Excitation Contribution : 2.8949 %
||T1||/||T2|| : 5.7917
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 3 | | 0.980132 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 4 4 1 1 | 8 4 | 47 | -0.050173 |
| 6 1 1 5 | 1 4 1 1 | 1 22 | 667 | -0.035787 |
| 6 1 1 5 | 1 4 2 1 | 4 22 | 670 | -0.041484 |
| 5 1 2 5 | 6 3 1 1 | 12 21 | 663 | 0.064563 |
| 8 1 3 5 | 1 3 1 1 | 13 21 | 664 | -0.035658 |
| 2 1 5 5 | 2 3 1 1 | 15 21 | 666 | 0.065487 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9879
Printed all single excitations greater than 0.197084
Printed all double excitations greater than 0.034029
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 31.0938 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7507 %
Double Excitation Contribution : 2.2493 %
||T1||/||T2|| : 6.5924
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 5 | | 0.981617 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 3 1 2 | 2 8 | 93 | -0.044891 |
| 2 1 1 1 | 2 3 2 2 | 4 8 | 95 | 0.045031 |
| 1 1 2 1 | 4 2 1 2 | 8 7 | 86 | 0.048600 |
| 6 1 5 1 | 3 2 1 2 | 13 7 | 91 | -0.057460 |
| 6 5 1 1 | 1 5 1 2 | 1 11 | 502 | -0.034217 |
| 6 5 1 1 | 1 5 2 2 | 4 11 | 505 | -0.032410 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9877
Printed all single excitations greater than 0.197738
Printed all double excitations greater than 0.029995
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1675
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 11
Start vector guessed from diagonal
... selected element no. 3
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 0.5292849281 14.4025755354
2 0.9245624115 25.1586230062
3 1.1158156479 30.3628883015
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.082879182713270
@@ 2 2 -107.687601699298810
@@ 2 3 -107.496348462961990
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.4026 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2503 %
Double Excitation Contribution (+/-): 0.1930 % / 0.5566 %
||T1||/||T2|| : 11.5063
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 11 | | 0.982972 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.023437 |
| 5 5 2 1 | 2 6 1 1 | 8 6 | (-) 434 | 0.017449 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.023561 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | -0.033570 |
| 5 5 2 1 | 5 6 1 1 | 11 6 | (-) 437 | 0.018412 |
| 2 5 5 1 | 1 6 1 1 | 14 6 | (-) 440 | 0.020865 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9847
Printed all single excitations greater than 0.199249
Printed all double excitations greater than 0.017316
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.1586 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1573 %
Double Excitation Contribution (+/-): 0.2422 % / 0.6004 %
||T1||/||T2|| : 10.8477
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 3 | | 0.985144 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 1 3 2 1 | 3 17 | (+) 211 | -0.023949 |
| 8 1 5 3 | 1 4 1 1 | 7 9 | (+) 323 | -0.021200 |
| 6 1 1 5 | 1 4 2 1 | 4 22 | (-) 670 | 0.019845 |
| 5 1 2 5 | 6 3 1 1 | 12 21 | (-) 663 | -0.031411 |
| 2 1 5 5 | 2 3 1 1 | 15 21 | (-) 666 | -0.031649 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9869
Printed all single excitations greater than 0.199156
Printed all double excitations greater than 0.018359
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.3629 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4165 %
Double Excitation Contribution (+/-): 0.1356 % / 0.4479 %
||T1||/||T2|| : 13.0525
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 5 | | 0.977905 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 3 1 2 | 2 8 | (+) 93 | -0.016774 |
| 2 1 1 1 | 2 3 1 2 | 2 8 | (-) 93 | 0.022074 |
| 2 1 1 1 | 2 3 2 2 | 4 8 | (-) 95 | -0.021819 |
| 1 1 2 1 | 4 2 1 2 | 8 7 | (-) 86 | -0.015901 |
| 6 1 5 1 | 3 2 1 2 | 13 7 | (-) 91 | 0.021631 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9789
Printed all single excitations greater than 0.199416
Printed all double excitations greater than 0.015278
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 844
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 11
Start vector guessed from diagonal
... selected element no. 3
Start vector guessed from diagonal
... selected element no. 6
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6372945670 17.3416673171
2 0.9527991765 25.9269844661
3 1.1426779583 31.0938489520
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -107.974869543843781
@@ 3 2 -107.659364934346584
@@ 3 3 -107.469486152509191
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.3417 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5827 %
Double Excitation Contribution : 3.4173 %
||T1||/||T2|| : 5.3163
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 11 | | 0.973507 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.073993 |
| 5 5 3 1 | 1 6 1 1 | 8 6 | 434 | -0.039080 |
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.095261 |
| 5 5 3 1 | 4 6 1 1 | 11 6 | 437 | -0.040627 |
| 3 5 5 1 | 1 6 1 1 | 14 6 | 440 | -0.044382 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9836
Printed all single excitations greater than 0.196553
Printed all double excitations greater than 0.036972
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.9270 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1051 %
Double Excitation Contribution : 2.8949 %
||T1||/||T2|| : 5.7917
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 3 | | 0.980132 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 3 4 1 1 | 8 4 | 47 | -0.050173 |
| 7 1 1 5 | 1 4 1 1 | 1 22 | 667 | -0.035658 |
| 7 1 1 5 | 1 4 2 1 | 4 22 | 670 | -0.041484 |
| 5 1 3 5 | 5 3 1 1 | 12 21 | 663 | 0.065487 |
| 5 1 3 5 | 6 3 1 1 | 13 21 | 664 | -0.035787 |
| 3 1 5 5 | 2 3 1 1 | 15 21 | 666 | 0.064563 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9879
Printed all single excitations greater than 0.197084
Printed all double excitations greater than 0.034029
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 31.0938 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7507 %
Double Excitation Contribution : 2.2493 %
||T1||/||T2|| : 6.5924
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 6 | | 0.981617 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 4 1 2 | 2 9 | 106 | 0.048600 |
| 1 1 3 1 | 2 4 1 2 | 7 9 | 111 | -0.044891 |
| 1 1 3 1 | 4 4 1 2 | 9 9 | 113 | -0.057460 |
| 7 1 5 1 | 1 4 1 2 | 11 9 | 115 | 0.045031 |
| 5 5 3 1 | 2 6 1 2 | 9 12 | 525 | -0.032410 |
| 5 5 3 1 | 5 6 1 2 | 12 12 | 528 | -0.034217 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9877
Printed all single excitations greater than 0.197738
Printed all double excitations greater than 0.029995
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1675
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 11
Start vector guessed from diagonal
... selected element no. 3
Start vector guessed from diagonal
... selected element no. 6
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5292849281 14.4025755354
2 0.9245624115 25.1586230062
3 1.1158156479 30.3628883015
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.082879182713270
@@ 3 2 -107.687601699298810
@@ 3 3 -107.496348462961990
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.4026 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2503 %
Double Excitation Contribution (+/-): 0.1930 % / 0.5566 %
||T1||/||T2|| : 11.5063
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 11 | | 0.982972 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.033570 |
| 5 5 3 1 | 1 6 1 1 | 8 6 | (-) 434 | 0.018412 |
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.023437 |
| 5 5 3 1 | 4 6 1 1 | 11 6 | (-) 437 | 0.017449 |
| 3 5 5 1 | 1 6 1 1 | 14 6 | (-) 440 | 0.020865 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.023561 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9847
Printed all single excitations greater than 0.199249
Printed all double excitations greater than 0.017316
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.1586 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1573 %
Double Excitation Contribution (+/-): 0.2422 % / 0.6004 %
||T1||/||T2|| : 10.8477
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 3 | | 0.985144 |
+-----------------------------------------------------------------------------+
| 4 5 2 5 | 1 3 1 1 | 5 17 | (+) 213 | -0.023949 |
| 4 1 1 2 | 1 2 2 1 | 2 6 | (+) 297 | -0.021200 |
| 7 1 1 5 | 1 4 2 1 | 4 22 | (-) 670 | 0.019845 |
| 5 1 3 5 | 5 3 1 1 | 12 21 | (-) 663 | -0.031649 |
| 3 1 5 5 | 2 3 1 1 | 15 21 | (-) 666 | -0.031411 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9869
Printed all single excitations greater than 0.199156
Printed all double excitations greater than 0.018359
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.3629 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4165 %
Double Excitation Contribution (+/-): 0.1356 % / 0.4479 %
||T1||/||T2|| : 13.0525
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 6 | | 0.977905 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 4 1 2 | 2 9 | (-) 106 | -0.015901 |
| 1 1 3 1 | 2 4 1 2 | 7 9 | (-) 111 | 0.022074 |
| 1 1 3 1 | 4 4 1 2 | 9 9 | (-) 113 | 0.021631 |
| 7 1 5 1 | 1 4 1 2 | 11 9 | (-) 115 | -0.021819 |
| 4 1 1 2 | 1 5 1 1 | 1 9 | (+) 317 | 0.016774 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9789
Printed all single excitations greater than 0.199416
Printed all double excitations greater than 0.015278
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 748
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 3
Start vector guessed from diagonal
... selected element no. 5
Start vector guessed from diagonal
... selected element no.365
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.1107739211 30.2256959376
2 1.1143873526 30.3240224108
3 1.7894443504 48.6932577407
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -107.501390189721263
@@ 4 2 -107.497776758210946
@@ 4 3 -106.822719760441601
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 30.2257 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0977 %
Double Excitation Contribution : 1.9023 %
||T1||/||T2|| : 7.1810
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 | 5 | | 0.700341 |
| 3 2 | 1 1 | 3 | | 0.700341 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 2 2 | 2 8 | 220 | -0.030444 |
| 4 3 1 3 | 1 2 2 1 | 2 14 | 262 | -0.030444 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9914
Printed all single excitations greater than 0.198089
Printed all double excitations greater than 0.027585
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 30.3240 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2147 %
Double Excitation Contribution : 1.7853 %
||T1||/||T2|| : 7.4171
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 | 5 | | -0.700766 |
| 3 2 | 1 1 | 3 | | 0.700766 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.008258 |
| 3 2 1 1 | 1 1 2 1 | 3 1 | 3 | 0.006146 |
| 3 2 1 1 | 2 1 2 1 | 4 1 | 4 | 0.008044 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 14 | 0.008258 |
| 3 2 1 1 | 1 1 1 2 | 1 3 | 27 | -0.006146 |
| 3 2 1 1 | 2 1 2 2 | 4 3 | 30 | 0.006376 |
| 3 2 1 1 | 1 2 1 2 | 1 4 | 40 | -0.008044 |
| 3 2 1 1 | 1 2 2 2 | 3 4 | 42 | -0.006376 |
| 4 2 2 1 | 1 1 1 1 | 5 1 | 5 | 0.006242 |
| 1 2 3 1 | 2 1 1 1 | 7 1 | 7 | -0.018190 |
| 1 2 3 1 | 5 1 1 1 | 10 1 | 10 | 0.018190 |
| 1 2 3 1 | 1 1 1 2 | 6 3 | 32 | -0.009255 |
| 1 2 3 1 | 2 1 1 2 | 7 3 | 33 | -0.007015 |
| 1 2 3 1 | 5 1 1 2 | 10 3 | 36 | 0.007015 |
| 1 2 3 1 | 1 2 1 2 | 6 4 | 45 | -0.005789 |
| 7 2 5 1 | 1 1 1 1 | 11 1 | 11 | 0.018066 |
| 7 2 5 1 | 2 1 1 1 | 12 1 | 12 | -0.008478 |
| 7 2 5 1 | 1 1 1 2 | 11 3 | 37 | 0.019424 |
| 7 2 5 1 | 2 1 1 2 | 12 3 | 38 | -0.006224 |
| 3 1 1 2 | 1 1 1 1 | 1 5 | 53 | -0.018190 |
| 3 1 1 2 | 1 1 2 1 | 3 5 | 55 | -0.007015 |
| 3 1 1 2 | 1 2 1 1 | 1 6 | 66 | -0.006242 |
| 3 1 1 2 | 1 3 2 1 | 3 7 | 81 | 0.009255 |
| 3 1 1 2 | 2 3 2 1 | 4 7 | 82 | 0.005789 |
| 3 1 1 2 | 1 4 1 1 | 1 8 | 92 | -0.018190 |
| 3 1 1 2 | 1 4 2 1 | 3 8 | 94 | -0.007015 |
| 4 1 2 2 | 1 1 1 1 | 5 5 | 57 | -0.005633 |
| 4 1 2 2 | 1 4 1 1 | 5 8 | 96 | -0.005633 |
| 1 1 3 2 | 1 1 1 1 | 6 5 | 58 | -0.012444 |
| 1 1 3 2 | 2 2 1 1 | 7 6 | 72 | -0.005633 |
| 1 1 3 2 | 5 2 1 1 | 10 6 | 75 | 0.005633 |
| 1 1 3 2 | 2 3 1 1 | 7 7 | 85 | -0.012444 |
| 1 1 3 2 | 5 3 1 1 | 10 7 | 88 | 0.012444 |
| 1 1 3 2 | 1 4 1 1 | 6 8 | 97 | -0.012444 |
| 7 1 5 2 | 1 3 1 1 | 11 7 | 89 | 0.021077 |
| 3 6 1 5 | 1 1 1 1 | 1 11 | 131 | -0.018066 |
| 3 6 1 5 | 1 1 2 1 | 3 11 | 133 | -0.019424 |
| 3 6 1 5 | 1 2 1 1 | 1 12 | 144 | 0.008478 |
| 3 6 1 5 | 1 2 2 1 | 3 12 | 146 | 0.006224 |
| 1 6 3 5 | 1 1 1 1 | 6 11 | 136 | -0.021077 |
| 4 1 1 1 | 1 2 1 2 | 1 7 | 212 | -0.010135 |
| 4 1 1 1 | 1 3 2 2 | 2 8 | 220 | -0.025998 |
| 4 1 1 1 | 1 4 1 2 | 1 9 | 226 | -0.007094 |
| 4 1 1 1 | 1 4 2 2 | 2 9 | 227 | -0.007385 |
| 3 1 2 1 | 2 2 1 1 | 4 2 | 180 | -0.010135 |
| 3 1 2 1 | 2 2 1 2 | 4 7 | 215 | 0.015803 |
| 3 1 2 1 | 1 3 1 2 | 3 8 | 221 | -0.005686 |
| 3 1 2 1 | 2 3 1 2 | 4 8 | 222 | -0.025998 |
| 2 1 3 1 | 2 2 1 1 | 6 2 | 182 | 0.010135 |
| 2 1 3 1 | 1 2 1 2 | 5 7 | 216 | -0.015340 |
| 2 1 3 1 | 2 3 1 2 | 6 8 | 224 | 0.018615 |
| 8 1 5 1 | 1 1 1 2 | 7 6 | 211 | -0.006961 |
| 8 1 5 1 | 1 3 1 2 | 7 8 | 225 | -0.009708 |
| 2 2 3 2 | 1 2 1 1 | 5 12 | 251 | 0.006961 |
| 2 2 3 2 | 2 2 1 1 | 6 12 | 252 | -0.010135 |
| 4 3 1 3 | 1 1 2 1 | 2 13 | 255 | -0.015803 |
| 4 3 1 3 | 1 2 2 1 | 2 14 | 262 | 0.025998 |
| 3 3 2 3 | 1 1 1 1 | 3 13 | 256 | 0.015340 |
| 3 3 2 3 | 1 2 1 1 | 3 14 | 263 | 0.005686 |
| 3 3 2 3 | 2 2 1 1 | 4 14 | 264 | -0.018615 |
| 2 3 3 3 | 1 2 1 1 | 5 14 | 265 | 0.009708 |
| 2 3 3 3 | 2 2 1 1 | 6 14 | 266 | 0.007094 |
| 8 3 5 3 | 1 1 1 1 | 7 13 | 260 | 0.025998 |
| 8 3 5 3 | 1 2 1 1 | 7 14 | 267 | -0.007385 |
| 2 5 3 5 | 1 5 1 1 | 5 19 | 300 | -0.007385 |
| 8 5 5 5 | 1 5 1 1 | 7 19 | 302 | 0.007385 |
| 5 6 3 1 | 1 1 1 2 | 8 4 | 362 | -0.007308 |
| 3 6 5 1 | 1 1 1 1 | 14 1 | 323 | -0.006791 |
| 3 6 5 1 | 1 1 1 2 | 14 4 | 368 | -0.017528 |
| 3 6 5 1 | 1 2 1 2 | 14 5 | 383 | 0.006207 |
| 7 5 1 2 | 1 3 2 1 | 4 9 | 433 | 0.007308 |
| 3 5 5 2 | 1 1 1 1 | 14 7 | 413 | -0.006859 |
| 3 5 5 2 | 1 2 1 1 | 14 8 | 428 | -0.006744 |
| 3 5 5 2 | 1 4 1 1 | 14 10 | 458 | 0.005375 |
| 3 5 5 2 | 1 5 1 1 | 14 11 | 473 | -0.006859 |
| 7 2 1 5 | 1 1 1 1 | 1 14 | 505 | 0.006791 |
| 7 2 1 5 | 1 1 2 1 | 4 14 | 508 | 0.017528 |
| 7 2 1 5 | 2 1 2 1 | 5 14 | 509 | -0.006207 |
| 8 2 2 5 | 1 1 1 1 | 7 14 | 511 | 0.006744 |
| 5 2 3 5 | 2 1 1 1 | 9 14 | 513 | -0.005375 |
| 5 2 3 5 | 3 1 1 1 | 10 14 | 514 | -0.006859 |
| 5 2 3 5 | 6 1 1 1 | 13 14 | 517 | 0.006859 |
| 3 2 5 5 | 2 1 1 1 | 15 14 | 519 | 0.007832 |
| 3 2 5 5 | 1 2 1 1 | 14 15 | 533 | -0.007832 |
| 8 5 1 1 | 1 2 2 2 | 2 8 | 599 | 0.007099 |
| 8 5 1 1 | 1 4 1 2 | 1 10 | 616 | -0.021825 |
| 8 5 1 1 | 1 4 2 2 | 2 10 | 617 | 0.014091 |
| 7 5 2 1 | 1 2 1 2 | 3 8 | 600 | -0.006514 |
| 7 5 2 1 | 3 3 1 2 | 5 9 | 611 | 0.006340 |
| 7 5 2 1 | 2 4 1 2 | 4 10 | 619 | -0.023851 |
| 7 5 2 1 | 3 4 1 2 | 5 10 | 620 | 0.014091 |
| 6 5 3 1 | 3 6 1 1 | 8 6 | 587 | 0.006925 |
| 6 5 3 1 | 1 1 1 2 | 6 7 | 594 | -0.007662 |
| 6 5 3 1 | 3 4 1 2 | 8 10 | 623 | 0.008858 |
| 6 5 3 1 | 1 6 1 2 | 6 12 | 639 | -0.006057 |
| 6 5 3 1 | 2 6 1 2 | 7 12 | 640 | 0.005805 |
| 4 5 5 1 | 1 6 1 1 | 9 6 | 588 | -0.005643 |
| 4 5 5 1 | 1 1 1 2 | 9 7 | 597 | -0.005636 |
| 4 5 5 1 | 1 2 1 2 | 9 8 | 606 | 0.006962 |
| 4 5 5 1 | 1 6 1 2 | 9 12 | 642 | -0.006310 |
| 8 6 1 2 | 1 1 1 1 | 1 13 | 643 | 0.006096 |
| 7 6 2 2 | 3 2 1 1 | 5 14 | 656 | -0.006925 |
| 7 6 2 2 | 1 3 1 1 | 3 15 | 663 | 0.005636 |
| 6 6 3 2 | 1 2 1 1 | 6 14 | 657 | 0.005643 |
| 6 6 3 2 | 1 3 1 1 | 6 15 | 666 | 0.007662 |
| 6 6 3 2 | 3 3 1 1 | 8 15 | 668 | -0.007099 |
| 4 6 5 2 | 1 3 1 1 | 9 15 | 669 | 0.006514 |
| 8 7 1 3 | 1 2 2 1 | 2 17 | 680 | -0.006340 |
| 8 7 1 3 | 1 3 1 1 | 1 18 | 688 | 0.021825 |
| 8 7 1 3 | 1 3 2 1 | 2 18 | 689 | -0.014091 |
| 7 7 2 3 | 3 3 1 1 | 5 18 | 692 | -0.008858 |
| 6 7 3 3 | 1 1 1 1 | 6 16 | 675 | -0.006962 |
| 6 7 3 3 | 2 2 1 1 | 7 17 | 685 | 0.023851 |
| 6 7 3 3 | 3 2 1 1 | 8 17 | 686 | -0.014091 |
| 7 1 2 5 | 1 2 1 1 | 3 20 | 708 | 0.006310 |
| 7 1 2 5 | 2 2 1 1 | 4 20 | 709 | -0.006096 |
| 6 1 3 5 | 1 2 1 1 | 6 20 | 711 | 0.006057 |
| 6 1 3 5 | 2 2 1 1 | 7 20 | 712 | -0.005805 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9993
Printed all single excitations greater than 0.198207
Printed all double excitations greater than 0.005345
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 48.6933 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.5617 %
Double Excitation Contribution : 6.4383 %
||T1||/||T2|| : 3.8121
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 2 | | 0.965405 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 2 2 | 4 4 | 358 | -0.196530 |
| 8 1 1 5 | 1 5 2 1 | 2 23 | 734 | 0.060902 |
| 6 1 3 5 | 3 4 1 1 | 8 22 | 731 | 0.060902 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9890
Printed all single excitations greater than 0.193455
Printed all double excitations greater than 0.050748
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1489
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 3
Start vector guessed from diagonal
... selected element no. 5
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.0867092051 29.5708617047
2 1.1155472290 30.3555842539
3 1.7766010316 48.3437732599
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -107.525454905718917
@@ 4 2 -107.496616881782302
@@ 4 3 -106.835563079180403
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 29.5709 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5002 %
Double Excitation Contribution (+/-): 0.1084 % / 0.3914 %
||T1||/||T2|| : 14.1095
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 | 5 | | 0.705284 |
| 3 2 | 1 1 | 3 | | 0.705284 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.004130 |
| 3 2 1 1 | 1 1 2 1 | 3 1 | (-) 3 | -0.003086 |
| 3 2 1 1 | 2 1 2 1 | 4 1 | (-) 4 | -0.004032 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 14 | -0.004130 |
| 3 2 1 1 | 1 1 1 2 | 1 3 | (-) 27 | 0.003086 |
| 3 2 1 1 | 2 1 1 2 | 2 3 | (+) 28 | -0.003559 |
| 3 2 1 1 | 2 1 2 2 | 4 3 | (-) 30 | -0.003173 |
| 3 2 1 1 | 1 2 1 2 | 1 4 | (+) 40 | 0.003559 |
| 3 2 1 1 | 1 2 1 2 | 1 4 | (-) 40 | 0.004032 |
| 3 2 1 1 | 1 2 2 2 | 3 4 | (-) 42 | 0.003173 |
| 4 2 2 1 | 1 1 1 2 | 5 3 | (-) 31 | -0.004492 |
| 1 2 3 1 | 2 1 1 1 | 7 1 | (-) 7 | 0.007052 |
| 1 2 3 1 | 5 1 1 1 | 10 1 | (+) 10 | 0.005219 |
| 1 2 3 1 | 5 1 1 1 | 10 1 | (-) 10 | -0.009033 |
| 1 2 3 1 | 1 1 1 2 | 6 3 | (-) 32 | -0.004556 |
| 1 2 3 1 | 5 1 1 2 | 10 3 | (-) 36 | -0.003522 |
| 1 2 3 1 | 1 2 1 2 | 6 4 | (-) 45 | -0.002890 |
| 7 2 5 1 | 1 1 1 1 | 11 1 | (+) 11 | 0.005612 |
| 7 2 5 1 | 1 1 1 1 | 11 1 | (-) 11 | -0.008988 |
| 7 2 5 1 | 2 1 1 1 | 12 1 | (-) 12 | 0.004220 |
| 7 2 5 1 | 1 1 1 2 | 11 3 | (-) 37 | -0.009561 |
| 7 2 5 1 | 2 1 1 2 | 12 3 | (-) 38 | 0.003106 |
| 3 1 1 2 | 1 1 1 1 | 1 5 | (+) 53 | 0.005219 |
| 3 1 1 2 | 1 1 1 1 | 1 5 | (-) 53 | 0.009033 |
| 3 1 1 2 | 1 1 2 1 | 3 5 | (-) 55 | 0.003522 |
| 3 1 1 2 | 1 2 2 1 | 3 6 | (-) 68 | 0.004492 |
| 3 1 1 2 | 1 3 2 1 | 3 7 | (-) 81 | 0.004556 |
| 3 1 1 2 | 2 3 2 1 | 4 7 | (-) 82 | 0.002890 |
| 3 1 1 2 | 1 4 1 1 | 1 8 | (-) 92 | 0.007052 |
| 4 1 2 2 | 1 4 1 1 | 5 8 | (+) 96 | -0.003457 |
| 1 1 3 2 | 1 1 1 1 | 6 5 | (-) 58 | -0.004264 |
| 1 1 3 2 | 2 3 1 1 | 7 7 | (-) 85 | -0.006199 |
| 1 1 3 2 | 5 3 1 1 | 10 7 | (-) 88 | 0.004264 |
| 1 1 3 2 | 1 4 1 1 | 6 8 | (+) 97 | -0.008512 |
| 1 1 3 2 | 1 4 1 1 | 6 8 | (-) 97 | -0.006199 |
| 7 1 5 2 | 1 2 1 1 | 11 6 | (+) 76 | -0.005536 |
| 7 1 5 2 | 1 3 1 1 | 11 7 | (+) 89 | -0.007211 |
| 7 1 5 2 | 1 3 1 1 | 11 7 | (-) 89 | 0.010412 |
| 3 6 1 5 | 1 1 1 1 | 1 11 | (+) 131 | 0.005612 |
| 3 6 1 5 | 1 1 1 1 | 1 11 | (-) 131 | 0.008988 |
| 3 6 1 5 | 1 1 2 1 | 3 11 | (-) 133 | 0.009561 |
| 3 6 1 5 | 1 2 1 1 | 1 12 | (-) 144 | -0.004220 |
| 3 6 1 5 | 1 2 2 1 | 3 12 | (-) 146 | -0.003106 |
| 4 6 2 5 | 1 1 1 1 | 5 11 | (+) 135 | -0.005536 |
| 1 6 3 5 | 1 1 1 1 | 6 11 | (+) 136 | -0.007211 |
| 1 6 3 5 | 1 1 1 1 | 6 11 | (-) 136 | -0.010412 |
| 4 1 1 1 | 1 2 1 2 | 1 7 | (+) 212 | 0.004024 |
| 4 1 1 1 | 1 2 1 2 | 1 7 | (-) 212 | 0.005063 |
| 4 1 1 1 | 1 2 2 2 | 2 7 | (+) 213 | -0.003458 |
| 4 1 1 1 | 1 3 2 2 | 2 8 | (-) 220 | 0.012154 |
| 4 1 1 1 | 1 4 1 2 | 1 9 | (-) 226 | 0.003539 |
| 4 1 1 1 | 1 4 2 2 | 2 9 | (-) 227 | 0.003688 |
| 3 1 2 1 | 2 2 1 2 | 4 7 | (+) 215 | 0.007082 |
| 3 1 2 1 | 2 2 1 2 | 4 7 | (-) 215 | -0.007840 |
| 3 1 2 1 | 1 3 1 2 | 3 8 | (-) 221 | 0.003123 |
| 3 1 2 1 | 2 3 1 2 | 4 8 | (-) 222 | 0.010659 |
| 2 1 3 1 | 2 1 1 2 | 6 6 | (+) 210 | -0.005680 |
| 2 1 3 1 | 1 2 1 2 | 5 7 | (+) 216 | -0.003015 |
| 2 1 3 1 | 1 2 1 2 | 5 7 | (-) 216 | 0.007600 |
| 2 1 3 1 | 2 3 1 2 | 6 8 | (+) 224 | 0.005880 |
| 2 1 3 1 | 2 3 1 2 | 6 8 | (-) 224 | -0.009221 |
| 8 1 5 1 | 1 1 1 2 | 7 6 | (+) 211 | -0.003107 |
| 8 1 5 1 | 1 1 1 2 | 7 6 | (-) 211 | 0.003476 |
| 8 1 5 1 | 1 3 1 2 | 7 8 | (+) 225 | -0.003936 |
| 8 1 5 1 | 1 3 1 2 | 7 8 | (-) 225 | 0.004834 |
| 3 2 2 2 | 2 2 1 1 | 4 12 | (+) 250 | -0.005680 |
| 2 2 3 2 | 1 2 1 1 | 5 12 | (+) 251 | -0.003107 |
| 2 2 3 2 | 1 2 1 1 | 5 12 | (-) 251 | 0.003476 |
| 2 2 3 2 | 2 2 1 1 | 6 12 | (+) 252 | -0.004024 |
| 2 2 3 2 | 2 2 1 1 | 6 12 | (-) 252 | -0.005063 |
| 8 2 5 2 | 1 2 1 1 | 7 12 | (+) 253 | -0.003458 |
| 4 3 1 3 | 1 1 2 1 | 2 13 | (+) 255 | 0.007082 |
| 4 3 1 3 | 1 1 2 1 | 2 13 | (-) 255 | -0.007840 |
| 4 3 1 3 | 1 2 2 1 | 2 14 | (-) 262 | 0.012154 |
| 3 3 2 3 | 1 1 1 1 | 3 13 | (+) 256 | -0.003015 |
| 3 3 2 3 | 1 1 1 1 | 3 13 | (-) 256 | 0.007600 |
| 3 3 2 3 | 1 2 1 1 | 3 14 | (-) 263 | 0.003123 |
| 3 3 2 3 | 2 2 1 1 | 4 14 | (+) 264 | 0.005880 |
| 3 3 2 3 | 2 2 1 1 | 4 14 | (-) 264 | -0.009221 |
| 2 3 3 3 | 1 2 1 1 | 5 14 | (+) 265 | -0.003936 |
| 2 3 3 3 | 1 2 1 1 | 5 14 | (-) 265 | 0.004834 |
| 2 3 3 3 | 2 2 1 1 | 6 14 | (-) 266 | 0.003539 |
| 8 3 5 3 | 1 1 1 1 | 7 13 | (-) 260 | 0.010659 |
| 8 3 5 3 | 1 2 1 1 | 7 14 | (-) 267 | -0.003688 |
| 5 6 3 1 | 1 1 1 2 | 8 4 | (-) 362 | -0.003618 |
| 3 6 5 1 | 1 1 1 1 | 14 1 | (-) 323 | 0.003375 |
| 3 6 5 1 | 1 1 1 2 | 14 4 | (-) 368 | 0.008640 |
| 3 6 5 1 | 1 2 1 2 | 14 5 | (-) 383 | -0.003075 |
| 7 5 1 2 | 1 3 2 1 | 4 9 | (-) 433 | 0.003618 |
| 3 5 5 2 | 1 1 1 1 | 14 7 | (-) 413 | 0.003426 |
| 3 5 5 2 | 1 2 1 1 | 14 8 | (-) 428 | 0.002959 |
| 3 5 5 2 | 1 4 1 1 | 14 10 | (-) 458 | -0.002972 |
| 7 2 1 5 | 1 1 1 1 | 1 14 | (-) 505 | -0.003375 |
| 7 2 1 5 | 1 1 2 1 | 4 14 | (-) 508 | -0.008640 |
| 7 2 1 5 | 2 1 2 1 | 5 14 | (-) 509 | 0.003075 |
| 8 2 2 5 | 1 1 1 1 | 7 14 | (-) 511 | -0.002959 |
| 5 2 3 5 | 2 1 1 1 | 9 14 | (-) 513 | 0.002972 |
| 5 2 3 5 | 6 1 1 1 | 13 14 | (-) 517 | -0.003426 |
| 3 2 5 5 | 2 1 1 1 | 15 14 | (-) 519 | -0.003908 |
| 3 2 5 5 | 1 2 1 1 | 14 15 | (-) 533 | 0.003908 |
| 8 5 1 1 | 1 2 2 2 | 2 8 | (-) 599 | -0.003510 |
| 8 5 1 1 | 1 4 1 2 | 1 10 | (-) 616 | 0.009403 |
| 8 5 1 1 | 1 4 2 2 | 2 10 | (-) 617 | -0.005736 |
| 7 5 2 1 | 1 2 1 2 | 3 8 | (-) 600 | 0.003202 |
| 7 5 2 1 | 3 3 1 2 | 5 9 | (-) 611 | -0.003151 |
| 7 5 2 1 | 2 4 1 2 | 4 10 | (-) 619 | 0.011819 |
| 7 5 2 1 | 3 4 1 2 | 5 10 | (-) 620 | -0.007007 |
| 6 5 3 1 | 3 6 1 1 | 8 6 | (-) 587 | -0.003427 |
| 6 5 3 1 | 3 4 1 2 | 8 10 | (-) 623 | -0.004393 |
| 4 5 5 1 | 1 1 1 2 | 9 7 | (+) 597 | 0.008035 |
| 4 5 5 1 | 1 2 1 2 | 9 8 | (-) 606 | -0.003470 |
| 4 5 5 1 | 1 6 1 2 | 9 12 | (-) 642 | 0.003167 |
| 8 6 1 2 | 1 1 1 1 | 1 13 | (-) 643 | -0.003058 |
| 7 6 2 2 | 3 2 1 1 | 5 14 | (-) 656 | -0.003427 |
| 6 6 3 2 | 3 3 1 1 | 8 15 | (-) 668 | -0.003510 |
| 4 6 5 2 | 1 3 1 1 | 9 15 | (-) 669 | 0.003202 |
| 8 7 1 3 | 1 2 2 1 | 2 17 | (-) 680 | -0.003151 |
| 8 7 1 3 | 1 3 1 1 | 1 18 | (-) 688 | 0.009403 |
| 8 7 1 3 | 1 3 2 1 | 2 18 | (-) 689 | -0.005736 |
| 7 7 2 3 | 3 3 1 1 | 5 18 | (-) 692 | -0.004393 |
| 6 7 3 3 | 1 1 1 1 | 6 16 | (-) 675 | -0.003470 |
| 6 7 3 3 | 2 2 1 1 | 7 17 | (+) 685 | -0.008035 |
| 6 7 3 3 | 2 2 1 1 | 7 17 | (-) 685 | 0.011819 |
| 6 7 3 3 | 3 2 1 1 | 8 17 | (-) 686 | -0.007007 |
| 7 1 2 5 | 1 2 1 1 | 3 20 | (-) 708 | 0.003167 |
| 7 1 2 5 | 2 2 1 1 | 4 20 | (-) 709 | -0.003058 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9996
Printed all single excitations greater than 0.199500
Printed all double excitations greater than 0.002828
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 30.3556 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4394 %
Double Excitation Contribution (+/-): 0.1107 % / 0.4499 %
||T1||/||T2|| : 13.3188
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 | 5 | | -0.705122 |
| 3 2 | 1 1 | 3 | | 0.705122 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.009699 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.004154 |
| 3 2 1 1 | 1 1 2 1 | 3 1 | (-) 3 | -0.004397 |
| 3 2 1 1 | 2 1 2 1 | 4 1 | (-) 4 | -0.004048 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 14 | 0.004154 |
| 3 2 1 1 | 1 1 1 2 | 1 3 | (+) 27 | -0.006186 |
| 3 2 1 1 | 1 1 1 2 | 1 3 | (-) 27 | -0.004397 |
| 3 2 1 1 | 2 1 1 2 | 2 3 | (+) 28 | -0.003588 |
| 3 2 1 1 | 2 1 2 2 | 4 3 | (-) 30 | -0.003209 |
| 3 2 1 1 | 1 2 1 2 | 1 4 | (+) 40 | -0.003588 |
| 3 2 1 1 | 1 2 1 2 | 1 4 | (-) 40 | -0.004048 |
| 3 2 1 1 | 1 2 2 2 | 3 4 | (-) 42 | -0.003209 |
| 4 2 2 1 | 1 1 1 2 | 5 3 | (-) 31 | -0.004578 |
| 1 2 3 1 | 2 1 1 1 | 7 1 | (-) 7 | 0.007107 |
| 1 2 3 1 | 5 1 1 1 | 10 1 | (+) 10 | 0.004054 |
| 1 2 3 1 | 5 1 1 1 | 10 1 | (-) 10 | -0.007107 |
| 1 2 3 1 | 1 1 1 2 | 6 3 | (-) 32 | -0.004644 |
| 7 2 5 1 | 1 1 1 1 | 11 1 | (+) 11 | 0.005675 |
| 7 2 5 1 | 1 1 1 1 | 11 1 | (-) 11 | -0.009094 |
| 7 2 5 1 | 2 1 1 1 | 12 1 | (-) 12 | 0.004267 |
| 7 2 5 1 | 1 1 1 2 | 11 3 | (-) 37 | -0.009782 |
| 7 2 5 1 | 2 1 1 2 | 12 3 | (-) 38 | 0.003133 |
| 3 1 1 2 | 1 1 1 1 | 1 5 | (+) 53 | -0.004054 |
| 3 1 1 2 | 1 1 1 1 | 1 5 | (-) 53 | -0.007107 |
| 3 1 1 2 | 1 2 2 1 | 3 6 | (-) 68 | -0.004578 |
| 3 1 1 2 | 1 3 2 1 | 3 7 | (-) 81 | -0.004644 |
| 3 1 1 2 | 1 4 1 1 | 1 8 | (-) 92 | -0.007107 |
| 4 1 2 2 | 1 2 1 1 | 5 6 | (-) 70 | -0.004073 |
| 4 1 2 2 | 1 3 1 1 | 5 7 | (+) 83 | 0.004757 |
| 4 1 2 2 | 1 3 1 1 | 5 7 | (-) 83 | -0.005038 |
| 1 1 3 2 | 1 1 1 1 | 6 5 | (-) 58 | -0.004299 |
| 1 1 3 2 | 1 2 1 1 | 6 6 | (-) 71 | -0.005038 |
| 1 1 3 2 | 1 3 1 1 | 6 7 | (-) 84 | -0.004254 |
| 1 1 3 2 | 2 3 1 1 | 7 7 | (-) 85 | 0.004299 |
| 1 1 3 2 | 5 3 1 1 | 10 7 | (-) 88 | -0.004299 |
| 1 1 3 2 | 1 4 1 1 | 6 8 | (-) 97 | -0.004299 |
| 1 1 3 2 | 1 5 1 1 | 6 9 | (+) 110 | -0.003658 |
| 7 1 5 2 | 1 2 1 1 | 11 6 | (+) 76 | 0.005645 |
| 7 1 5 2 | 1 3 1 1 | 11 7 | (+) 89 | 0.007334 |
| 7 1 5 2 | 1 3 1 1 | 11 7 | (-) 89 | -0.010610 |
| 3 6 1 5 | 1 1 1 1 | 1 11 | (+) 131 | -0.005675 |
| 3 6 1 5 | 1 1 1 1 | 1 11 | (-) 131 | -0.009094 |
| 3 6 1 5 | 1 1 2 1 | 3 11 | (-) 133 | -0.009782 |
| 3 6 1 5 | 1 2 1 1 | 1 12 | (-) 144 | 0.004267 |
| 3 6 1 5 | 1 2 2 1 | 3 12 | (-) 146 | 0.003133 |
| 4 6 2 5 | 1 1 1 1 | 5 11 | (+) 135 | -0.005645 |
| 1 6 3 5 | 1 1 1 1 | 6 11 | (+) 136 | -0.007334 |
| 1 6 3 5 | 1 1 1 1 | 6 11 | (-) 136 | -0.010610 |
| 4 1 1 1 | 1 2 1 2 | 1 7 | (+) 212 | 0.004054 |
| 4 1 1 1 | 1 2 1 2 | 1 7 | (-) 212 | 0.005101 |
| 4 1 1 1 | 1 2 2 2 | 2 7 | (+) 213 | -0.003476 |
| 4 1 1 1 | 1 3 2 2 | 2 8 | (-) 220 | 0.014602 |
| 4 1 1 1 | 1 4 1 2 | 1 9 | (-) 226 | 0.003571 |
| 4 1 1 1 | 1 4 2 2 | 2 9 | (-) 227 | 0.003717 |
| 3 1 2 1 | 2 2 1 1 | 4 2 | (-) 180 | -0.005101 |
| 3 1 2 1 | 2 2 1 2 | 4 7 | (+) 215 | 0.007189 |
| 3 1 2 1 | 2 2 1 2 | 4 7 | (-) 215 | -0.007956 |
| 3 1 2 1 | 1 3 1 2 | 3 8 | (-) 221 | 0.003151 |
| 3 1 2 1 | 2 3 1 2 | 4 8 | (-) 222 | 0.011572 |
| 2 1 3 1 | 2 2 1 1 | 6 2 | (-) 182 | 0.005101 |
| 2 1 3 1 | 2 1 1 2 | 6 6 | (+) 210 | -0.005736 |
| 2 1 3 1 | 1 2 1 2 | 5 7 | (+) 216 | -0.003064 |
| 2 1 3 1 | 1 2 1 2 | 5 7 | (-) 216 | 0.007722 |
| 2 1 3 1 | 2 3 1 2 | 6 8 | (+) 224 | 0.005976 |
| 2 1 3 1 | 2 3 1 2 | 6 8 | (-) 224 | -0.009372 |
| 8 1 5 1 | 1 1 1 2 | 7 6 | (+) 211 | -0.003135 |
| 8 1 5 1 | 1 1 1 2 | 7 6 | (-) 211 | 0.003504 |
| 8 1 5 1 | 1 3 1 2 | 7 8 | (+) 225 | -0.003979 |
| 8 1 5 1 | 1 3 1 2 | 7 8 | (-) 225 | 0.004886 |
| 3 2 2 2 | 2 2 1 1 | 4 12 | (+) 250 | 0.005736 |
| 2 2 3 2 | 1 2 1 1 | 5 12 | (+) 251 | 0.003135 |
| 2 2 3 2 | 1 2 1 1 | 5 12 | (-) 251 | -0.003504 |
| 2 2 3 2 | 2 2 1 1 | 6 12 | (+) 252 | 0.004054 |
| 2 2 3 2 | 2 2 1 1 | 6 12 | (-) 252 | 0.005101 |
| 8 2 5 2 | 1 2 1 1 | 7 12 | (+) 253 | 0.003476 |
| 4 3 1 3 | 1 1 2 1 | 2 13 | (+) 255 | -0.007189 |
| 4 3 1 3 | 1 1 2 1 | 2 13 | (-) 255 | 0.007956 |
| 4 3 1 3 | 1 2 2 1 | 2 14 | (-) 262 | -0.014602 |
| 3 3 2 3 | 1 1 1 1 | 3 13 | (+) 256 | 0.003064 |
| 3 3 2 3 | 1 1 1 1 | 3 13 | (-) 256 | -0.007722 |
| 3 3 2 3 | 1 2 1 1 | 3 14 | (-) 263 | -0.003151 |
| 3 3 2 3 | 2 2 1 1 | 4 14 | (+) 264 | -0.005976 |
| 3 3 2 3 | 2 2 1 1 | 4 14 | (-) 264 | 0.009372 |
| 2 3 3 3 | 1 2 1 1 | 5 14 | (+) 265 | 0.003979 |
| 2 3 3 3 | 1 2 1 1 | 5 14 | (-) 265 | -0.004886 |
| 2 3 3 3 | 2 2 1 1 | 6 14 | (-) 266 | -0.003571 |
| 8 3 5 3 | 1 1 1 1 | 7 13 | (-) 260 | -0.011572 |
| 8 3 5 3 | 1 2 1 1 | 7 14 | (-) 267 | 0.003717 |
| 2 5 3 5 | 1 5 1 1 | 5 19 | (-) 300 | -0.003717 |
| 8 5 5 5 | 1 5 1 1 | 7 19 | (-) 302 | 0.003717 |
| 5 6 3 1 | 1 1 1 2 | 8 4 | (-) 362 | -0.003678 |
| 3 6 5 1 | 1 1 1 1 | 14 1 | (-) 323 | -0.003418 |
| 3 6 5 1 | 1 1 1 2 | 14 4 | (-) 368 | -0.008827 |
| 3 6 5 1 | 1 2 1 2 | 14 5 | (-) 383 | 0.003125 |
| 7 5 1 2 | 1 3 2 1 | 4 9 | (-) 433 | -0.003678 |
| 3 5 5 2 | 1 2 1 1 | 14 8 | (-) 428 | -0.003009 |
| 3 5 5 2 | 1 4 1 1 | 14 10 | (-) 458 | 0.002998 |
| 7 2 1 5 | 1 1 1 1 | 1 14 | (-) 505 | -0.003418 |
| 7 2 1 5 | 1 1 2 1 | 4 14 | (-) 508 | -0.008827 |
| 7 2 1 5 | 2 1 2 1 | 5 14 | (-) 509 | 0.003125 |
| 8 2 2 5 | 1 1 1 1 | 7 14 | (-) 511 | -0.003009 |
| 5 2 3 5 | 2 1 1 1 | 9 14 | (-) 513 | 0.002998 |
| 3 2 5 5 | 2 1 1 1 | 15 14 | (-) 519 | -0.003942 |
| 3 2 5 5 | 1 2 1 1 | 14 15 | (-) 533 | -0.003942 |
| 8 5 1 1 | 1 2 2 2 | 2 8 | (-) 599 | -0.003575 |
| 8 5 1 1 | 1 4 1 2 | 1 10 | (-) 616 | 0.009550 |
| 8 5 1 1 | 1 4 2 2 | 2 10 | (-) 617 | -0.005803 |
| 7 5 2 1 | 1 2 1 2 | 3 8 | (-) 600 | 0.003276 |
| 7 5 2 1 | 3 3 1 2 | 5 9 | (-) 611 | -0.003189 |
| 7 5 2 1 | 2 4 1 2 | 4 10 | (-) 619 | 0.013437 |
| 7 5 2 1 | 3 4 1 2 | 5 10 | (-) 620 | -0.008376 |
| 6 5 3 1 | 3 6 1 1 | 8 6 | (-) 587 | -0.003486 |
| 6 5 3 1 | 3 4 1 2 | 8 10 | (-) 623 | -0.004456 |
| 4 5 5 1 | 1 1 1 2 | 9 7 | (+) 597 | 0.009169 |
| 4 5 5 1 | 1 1 1 2 | 9 7 | (-) 597 | 0.005287 |
| 4 5 5 1 | 1 2 1 2 | 9 8 | (-) 606 | -0.003503 |
| 4 5 5 1 | 1 6 1 2 | 9 12 | (-) 642 | 0.003637 |
| 8 6 1 2 | 1 1 1 1 | 1 13 | (-) 643 | -0.003604 |
| 7 6 2 2 | 3 2 1 1 | 5 14 | (-) 656 | 0.003486 |
| 7 6 2 2 | 1 3 1 1 | 3 15 | (-) 663 | -0.005287 |
| 6 6 3 2 | 3 3 1 1 | 8 15 | (-) 668 | 0.003575 |
| 4 6 5 2 | 1 3 1 1 | 9 15 | (-) 669 | -0.003276 |
| 8 7 1 3 | 1 2 2 1 | 2 17 | (-) 680 | 0.003189 |
| 8 7 1 3 | 1 3 1 1 | 1 18 | (-) 688 | -0.009550 |
| 8 7 1 3 | 1 3 2 1 | 2 18 | (-) 689 | 0.005803 |
| 7 7 2 3 | 3 3 1 1 | 5 18 | (-) 692 | 0.004456 |
| 6 7 3 3 | 1 1 1 1 | 6 16 | (-) 675 | 0.003503 |
| 6 7 3 3 | 2 2 1 1 | 7 17 | (+) 685 | 0.009169 |
| 6 7 3 3 | 2 2 1 1 | 7 17 | (-) 685 | -0.013437 |
| 6 7 3 3 | 3 2 1 1 | 8 17 | (-) 686 | 0.008376 |
| 7 1 2 5 | 1 2 1 1 | 3 20 | (-) 708 | -0.003637 |
| 7 1 2 5 | 2 2 1 1 | 4 20 | (-) 709 | 0.003604 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9997
Printed all single excitations greater than 0.199439
Printed all double excitations greater than 0.002995
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 48.3438 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2049 %
Double Excitation Contribution (+/-): 0.2149 % / 0.5802 %
||T1||/||T2|| : 11.1698
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 2 | | -0.992194 |
+-----------------------------------------------------------------------------+
| 7 1 5 2 | 1 1 1 1 | 11 5 | (+) 63 | 0.021378 |
| 1 6 3 5 | 5 1 1 1 | 10 11 | (+) 140 | 0.021378 |
| 8 1 1 5 | 1 5 2 1 | 2 23 | (-) 734 | 0.030139 |
| 6 1 3 5 | 3 4 1 1 | 8 22 | (-) 731 | 0.030139 |
| 6 1 3 5 | 1 5 1 1 | 6 23 | (-) 738 | -0.019388 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9938
Printed all single excitations greater than 0.199203
Printed all double excitations greater than 0.017834
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 936
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 13
Start vector guessed from diagonal
... selected element no. 16
Start vector guessed from diagonal
... selected element no. 7
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7107836805 19.3414078197
2 0.8528508007 23.2072508121
3 0.8958088097 24.3761976997
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -107.901380430347203
@@ 5 2 -107.759313310110954
@@ 5 3 -107.716355301118213
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.3414 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2001 %
Double Excitation Contribution : 1.7999 %
||T1||/||T2|| : 7.3863
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 13 | | 0.693569 |
| 7 3 | 1 1 | 16 | | -0.693569 |
+-----------------------------------------------------------------------------+
| 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | 0.036460 |
| 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | -0.036460 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9822
Printed all single excitations greater than 0.198192
Printed all double excitations greater than 0.026832
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.2073 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4326 %
Double Excitation Contribution : 2.5674 %
||T1||/||T2|| : 6.1603
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 2 1 | 20 | | -0.201484 |
| 5 1 | 1 2 | 7 | | 0.631667 |
| 6 2 | 1 1 | 13 | | -0.512015 |
| 7 3 | 1 1 | 16 | | -0.512015 |
+-----------------------------------------------------------------------------+
| 1 1 5 1 | 2 1 1 2 | 20 6 | 135 | 0.039513 |
| 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | -0.032188 |
| 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | -0.032188 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9836
Printed all single excitations greater than 0.197416
Printed all double excitations greater than 0.032046
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.3762 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9939 %
Double Excitation Contribution : 3.0061 %
||T1||/||T2|| : 5.6803
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 19 | | 0.251683 |
| 5 1 | 1 2 | 7 | | 0.703652 |
| 6 2 | 1 1 | 13 | | 0.428201 |
| 7 3 | 1 1 | 16 | | 0.428201 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 5 1 2 2 | 11 6 | 126 | 0.039925 |
| 1 1 5 1 | 2 1 1 2 | 20 6 | 135 | 0.047556 |
| 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | 0.060937 |
| 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | 0.060937 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9677
Printed all single excitations greater than 0.196971
Printed all double excitations greater than 0.034676
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1849
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 13
Start vector guessed from diagonal
... selected element no. 16
Start vector guessed from diagonal
... selected element no. 7
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6194514041 16.8561301557
2 0.6619076489 18.0114233458
3 0.8137011998 22.1419359786
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -107.992712706750169
@@ 5 2 -107.950256461924738
@@ 5 3 -107.798462911072974
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.8561 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6064 %
Double Excitation Contribution (+/-): 0.1221 % / 0.2716 %
||T1||/||T2|| : 15.9078
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 13 | | 0.686485 |
| 7 3 | 1 1 | 16 | | 0.686485 |
+-----------------------------------------------------------------------------+
| 6 1 2 1 | 1 2 1 2 | 13 7 | (-) 151 | -0.002601 |
| 6 1 2 1 | 2 2 1 2 | 14 7 | (-) 152 | 0.003090 |
| 6 1 2 1 | 3 2 1 2 | 15 7 | (-) 153 | -0.002601 |
| 7 1 3 1 | 1 1 1 2 | 16 6 | (-) 131 | 0.003129 |
| 7 1 3 1 | 3 1 1 2 | 18 6 | (-) 133 | 0.003129 |
| 7 1 3 1 | 1 2 1 2 | 16 7 | (-) 154 | 0.003090 |
| 5 2 1 2 | 5 1 2 1 | 11 11 | (+) 241 | -0.004514 |
| 5 2 1 2 | 1 2 1 1 | 1 12 | (-) 254 | -0.002824 |
| 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | -0.004345 |
| 5 2 1 2 | 4 2 1 1 | 4 12 | (-) 257 | 0.003725 |
| 6 2 2 2 | 1 1 1 1 | 13 11 | (+) 243 | 0.004333 |
| 6 2 2 2 | 2 1 1 1 | 14 11 | (+) 244 | -0.002955 |
| 6 2 2 2 | 1 2 1 1 | 13 12 | (+) 266 | 0.003553 |
| 6 2 2 2 | 1 2 1 1 | 13 12 | (-) 266 | -0.004245 |
| 6 2 2 2 | 2 2 1 1 | 14 12 | (+) 267 | -0.004080 |
| 6 2 2 2 | 2 2 1 1 | 14 12 | (-) 267 | 0.006283 |
| 7 2 3 2 | 1 1 1 1 | 16 11 | (+) 246 | 0.005156 |
| 7 2 3 2 | 1 1 1 1 | 16 11 | (-) 246 | -0.007820 |
| 7 2 3 2 | 2 1 1 1 | 17 11 | (+) 247 | -0.002776 |
| 7 2 3 2 | 3 2 1 1 | 18 12 | (-) 271 | 0.002983 |
| 1 2 5 2 | 1 1 1 1 | 19 11 | (+) 249 | 0.002709 |
| 1 2 5 2 | 1 1 1 1 | 19 11 | (-) 249 | -0.002959 |
| 1 2 5 2 | 3 1 1 1 | 21 11 | (-) 251 | 0.012045 |
| 1 2 5 2 | 5 1 1 1 | 23 11 | (-) 253 | 0.009970 |
| 1 2 5 2 | 1 2 1 1 | 19 12 | (-) 272 | 0.003678 |
| 1 2 5 2 | 2 2 1 1 | 20 12 | (-) 273 | 0.002909 |
| 1 2 5 2 | 3 2 1 1 | 21 12 | (-) 274 | 0.003458 |
| 1 2 5 2 | 4 2 1 1 | 22 12 | (-) 275 | -0.006570 |
| 1 2 5 2 | 5 2 1 1 | 23 12 | (-) 276 | 0.003942 |
| 5 3 1 3 | 2 2 1 1 | 2 14 | (+) 301 | -0.004514 |
| 5 3 1 3 | 4 2 1 1 | 4 14 | (+) 303 | -0.004333 |
| 5 3 1 3 | 5 2 1 1 | 5 14 | (+) 304 | -0.002955 |
| 5 3 1 3 | 1 2 2 1 | 7 14 | (+) 306 | 0.005156 |
| 5 3 1 3 | 1 2 2 1 | 7 14 | (-) 306 | -0.007820 |
| 5 3 1 3 | 2 2 2 1 | 8 14 | (+) 307 | -0.002776 |
| 5 3 1 3 | 4 2 2 1 | 10 14 | (+) 309 | 0.002709 |
| 5 3 1 3 | 4 2 2 1 | 10 14 | (-) 309 | -0.002959 |
| 5 3 1 3 | 6 2 2 1 | 12 14 | (+) 311 | -0.006095 |
| 5 3 1 3 | 6 2 2 1 | 12 14 | (-) 311 | 0.009970 |
| 6 3 2 3 | 1 2 1 1 | 13 14 | (+) 312 | -0.007912 |
| 6 3 2 3 | 1 2 1 1 | 13 14 | (-) 312 | -0.002824 |
| 6 3 2 3 | 2 2 1 1 | 14 14 | (-) 313 | 0.012045 |
| 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | -0.004345 |
| 7 3 3 3 | 3 2 1 1 | 18 14 | (-) 317 | 0.003725 |
| 5 5 1 5 | 4 1 1 1 | 4 15 | (+) 326 | 0.003553 |
| 5 5 1 5 | 4 1 1 1 | 4 15 | (-) 326 | -0.004245 |
| 5 5 1 5 | 5 1 1 1 | 5 15 | (+) 327 | -0.004080 |
| 5 5 1 5 | 5 1 1 1 | 5 15 | (-) 327 | 0.006283 |
| 5 5 1 5 | 3 1 2 1 | 9 15 | (+) 331 | -0.007947 |
| 5 5 1 5 | 3 1 2 1 | 9 15 | (-) 331 | 0.002909 |
| 5 5 1 5 | 4 1 2 1 | 10 15 | (+) 332 | 0.004348 |
| 5 5 1 5 | 4 1 2 1 | 10 15 | (-) 332 | 0.003458 |
| 5 5 1 5 | 5 1 2 1 | 11 15 | (-) 333 | 0.002983 |
| 5 5 1 5 | 6 1 2 1 | 12 15 | (-) 334 | 0.003678 |
| 5 5 1 5 | 6 2 1 1 | 6 16 | (+) 351 | -0.002931 |
| 5 5 1 5 | 1 4 1 1 | 1 18 | (-) 392 | 0.004496 |
| 5 5 1 5 | 2 4 1 1 | 2 18 | (-) 393 | -0.003235 |
| 5 5 1 5 | 3 4 1 1 | 3 18 | (-) 394 | 0.004496 |
| 6 5 2 5 | 1 1 1 1 | 13 15 | (-) 335 | -0.006570 |
| 6 5 2 5 | 2 1 1 1 | 14 15 | (-) 336 | 0.003942 |
| 1 5 5 5 | 5 3 1 1 | 23 17 | (-) 391 | -0.003235 |
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 461 | 0.004547 |
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 462 | 0.003896 |
| 6 2 1 1 | 3 1 1 1 | 3 1 | (-) 463 | -0.003382 |
| 6 2 1 1 | 1 1 2 1 | 4 1 | (-) 464 | -0.003797 |
| 6 2 1 1 | 2 1 2 1 | 5 1 | (-) 465 | -0.002516 |
| 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 506 | 0.005581 |
| 6 2 1 1 | 1 2 2 2 | 4 4 | (-) 509 | -0.005581 |
| 5 2 2 1 | 1 1 1 1 | 7 1 | (-) 467 | 0.009190 |
| 5 2 2 1 | 2 1 1 1 | 8 1 | (-) 468 | -0.002550 |
| 5 2 2 1 | 4 1 1 1 | 10 1 | (-) 470 | -0.009190 |
| 5 2 2 1 | 5 1 1 1 | 11 1 | (-) 471 | -0.005107 |
| 5 2 2 1 | 6 1 1 1 | 12 1 | (-) 472 | 0.003492 |
| 5 2 2 1 | 4 1 1 2 | 10 3 | (+) 500 | -0.002742 |
| 5 2 2 1 | 5 1 1 2 | 11 3 | (+) 501 | -0.003219 |
| 8 2 3 1 | 1 1 1 2 | 13 3 | (-) 503 | -0.002991 |
| 6 1 1 2 | 2 3 2 1 | 5 7 | (+) 555 | -0.003572 |
| 6 1 1 2 | 1 4 1 1 | 1 8 | (+) 566 | -0.003109 |
| 6 1 1 2 | 3 4 1 1 | 3 8 | (+) 568 | 0.003556 |
| 6 1 1 2 | 1 5 1 1 | 1 9 | (-) 581 | -0.002526 |
| 5 1 2 2 | 6 3 1 1 | 12 7 | (-) 562 | 0.002560 |
| 5 1 2 2 | 4 4 1 1 | 10 8 | (+) 575 | 0.003738 |
| 5 1 2 2 | 4 4 1 1 | 10 8 | (-) 575 | -0.004901 |
| 5 1 2 2 | 2 5 1 1 | 8 9 | (-) 588 | -0.007602 |
| 8 1 3 2 | 1 3 1 1 | 13 7 | (+) 563 | 0.003931 |
| 2 1 5 2 | 1 2 1 1 | 14 6 | (+) 549 | -0.006477 |
| 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | 0.004703 |
| 2 1 5 2 | 2 2 1 1 | 15 6 | (+) 550 | -0.002882 |
| 6 6 1 5 | 2 2 1 1 | 2 12 | (-) 627 | 0.007602 |
| 5 6 2 5 | 4 1 1 1 | 10 11 | (-) 620 | 0.002526 |
| 5 6 2 5 | 2 3 1 1 | 8 13 | (+) 648 | -0.003449 |
| 8 6 3 5 | 1 1 1 1 | 13 11 | (+) 623 | 0.007384 |
| 8 6 3 5 | 1 3 1 1 | 13 13 | (-) 653 | 0.003789 |
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 656 | 0.004547 |
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 657 | 0.003896 |
| 7 3 1 1 | 3 1 1 1 | 3 1 | (-) 658 | -0.003382 |
| 7 3 1 1 | 1 1 2 1 | 4 1 | (-) 659 | -0.003797 |
| 7 3 1 1 | 2 1 2 1 | 5 1 | (-) 660 | -0.009190 |
| 7 3 1 1 | 3 1 2 1 | 6 1 | (-) 661 | -0.002516 |
| 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 702 | -0.005581 |
| 5 3 3 1 | 1 1 1 1 | 8 1 | (-) 663 | -0.009190 |
| 5 3 3 1 | 2 1 1 1 | 9 1 | (-) 664 | -0.002550 |
| 5 3 3 1 | 4 1 1 1 | 11 1 | (-) 666 | -0.005107 |
| 5 3 3 1 | 5 1 1 1 | 12 1 | (-) 667 | 0.003492 |
| 5 3 3 1 | 3 1 1 2 | 10 3 | (+) 695 | -0.002742 |
| 5 3 3 1 | 4 1 1 2 | 11 3 | (+) 696 | -0.003219 |
| 5 3 3 1 | 6 1 1 2 | 13 3 | (-) 698 | -0.002991 |
| 3 3 5 1 | 1 1 1 2 | 14 3 | (-) 699 | -0.005581 |
| 7 1 1 3 | 3 3 1 1 | 3 8 | (+) 763 | -0.003572 |
| 7 1 1 3 | 1 4 1 1 | 1 9 | (+) 776 | 0.003556 |
| 7 1 1 3 | 3 5 2 1 | 6 10 | (-) 796 | 0.007602 |
| 8 1 2 3 | 1 1 1 1 | 7 6 | (-) 737 | 0.002526 |
| 5 1 3 3 | 5 2 1 1 | 12 7 | (+) 757 | -0.006477 |
| 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | 0.004703 |
| 5 1 3 3 | 6 2 1 1 | 13 7 | (+) 758 | -0.002882 |
| 5 1 3 3 | 3 3 1 1 | 10 8 | (-) 770 | 0.002560 |
| 5 1 3 3 | 4 3 1 1 | 11 8 | (+) 771 | 0.003931 |
| 5 1 3 3 | 1 4 1 1 | 8 9 | (+) 783 | 0.003738 |
| 5 1 3 3 | 1 4 1 1 | 8 9 | (-) 783 | -0.004901 |
| 3 1 5 3 | 1 1 1 1 | 14 6 | (-) 744 | 0.007602 |
| 3 1 5 3 | 1 3 1 1 | 14 8 | (+) 774 | -0.003109 |
| 3 1 5 3 | 1 4 1 1 | 14 9 | (-) 789 | 0.002526 |
| 3 1 5 3 | 2 4 1 1 | 15 9 | (+) 790 | -0.007384 |
| 5 7 3 5 | 2 3 1 1 | 9 13 | (+) 844 | -0.003449 |
| 5 7 3 5 | 6 3 1 1 | 13 13 | (-) 848 | 0.003789 |
| 6 4 3 1 | 1 1 1 2 | 6 2 | (+) 865 | -0.004333 |
| 4 3 5 2 | 1 2 1 1 | 9 4 | (+) 886 | -0.004333 |
| 8 2 1 3 | 1 1 2 1 | 2 5 | (+) 888 | 0.006095 |
| 8 2 1 3 | 1 2 1 1 | 1 6 | (+) 896 | -0.004348 |
| 7 2 2 3 | 1 1 1 1 | 3 5 | (+) 889 | 0.007912 |
| 6 2 3 3 | 2 2 1 1 | 7 6 | (+) 902 | 0.002931 |
| 4 2 5 3 | 1 1 1 1 | 9 5 | (+) 895 | 0.007947 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9725
Printed all single excitations greater than 0.199606
Printed all double excitations greater than 0.002510
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.0114 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5827 %
Double Excitation Contribution (+/-): 0.1085 % / 0.3087 %
||T1||/||T2|| : 15.4487
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 13 | | -0.692719 |
| 7 3 | 1 1 | 16 | | 0.692719 |
+-----------------------------------------------------------------------------+
| 6 1 2 1 | 1 2 1 2 | 13 7 | (-) 151 | 0.002606 |
| 6 1 2 1 | 2 2 1 2 | 14 7 | (-) 152 | -0.003178 |
| 6 1 2 1 | 3 2 1 2 | 15 7 | (-) 153 | -0.002606 |
| 7 1 3 1 | 1 2 1 2 | 16 7 | (-) 154 | 0.003178 |
| 5 2 1 2 | 5 1 2 1 | 11 11 | (+) 241 | 0.004629 |
| 5 2 1 2 | 1 2 1 1 | 1 12 | (-) 254 | -0.009534 |
| 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | 0.006424 |
| 5 2 1 2 | 4 2 1 1 | 4 12 | (-) 257 | -0.004120 |
| 6 2 2 2 | 1 1 1 1 | 13 11 | (+) 243 | -0.004581 |
| 6 2 2 2 | 2 1 1 1 | 14 11 | (+) 244 | 0.002924 |
| 6 2 2 2 | 1 2 1 1 | 13 12 | (+) 266 | -0.003847 |
| 6 2 2 2 | 1 2 1 1 | 13 12 | (-) 266 | 0.004271 |
| 6 2 2 2 | 2 2 1 1 | 14 12 | (+) 267 | 0.004373 |
| 6 2 2 2 | 2 2 1 1 | 14 12 | (-) 267 | -0.006156 |
| 7 2 3 2 | 1 1 1 1 | 16 11 | (+) 246 | -0.005724 |
| 7 2 3 2 | 1 1 1 1 | 16 11 | (-) 246 | 0.008269 |
| 7 2 3 2 | 2 1 1 1 | 17 11 | (+) 247 | 0.002773 |
| 7 2 3 2 | 3 2 1 1 | 18 12 | (-) 271 | -0.003405 |
| 1 2 5 2 | 1 1 1 1 | 19 11 | (+) 249 | -0.002749 |
| 1 2 5 2 | 1 1 1 1 | 19 11 | (-) 249 | 0.003101 |
| 1 2 5 2 | 3 1 1 1 | 21 11 | (-) 251 | -0.012383 |
| 1 2 5 2 | 5 1 1 1 | 23 11 | (-) 253 | -0.007840 |
| 1 2 5 2 | 1 2 1 1 | 19 12 | (-) 272 | -0.003756 |
| 1 2 5 2 | 2 2 1 1 | 20 12 | (-) 273 | -0.009333 |
| 1 2 5 2 | 3 2 1 1 | 21 12 | (-) 274 | 0.004955 |
| 1 2 5 2 | 4 2 1 1 | 22 12 | (-) 275 | 0.005764 |
| 1 2 5 2 | 5 2 1 1 | 23 12 | (-) 276 | -0.004440 |
| 5 3 1 3 | 2 2 1 1 | 2 14 | (+) 301 | -0.004629 |
| 5 3 1 3 | 4 2 1 1 | 4 14 | (+) 303 | -0.004581 |
| 5 3 1 3 | 5 2 1 1 | 5 14 | (+) 304 | -0.002924 |
| 5 3 1 3 | 1 2 2 1 | 7 14 | (+) 306 | 0.005724 |
| 5 3 1 3 | 1 2 2 1 | 7 14 | (-) 306 | -0.008269 |
| 5 3 1 3 | 2 2 2 1 | 8 14 | (+) 307 | -0.002773 |
| 5 3 1 3 | 4 2 2 1 | 10 14 | (+) 309 | 0.002749 |
| 5 3 1 3 | 4 2 2 1 | 10 14 | (-) 309 | -0.003101 |
| 5 3 1 3 | 6 2 2 1 | 12 14 | (+) 311 | -0.009155 |
| 5 3 1 3 | 6 2 2 1 | 12 14 | (-) 311 | 0.007840 |
| 6 3 2 3 | 1 2 1 1 | 13 14 | (+) 312 | 0.003936 |
| 6 3 2 3 | 1 2 1 1 | 13 14 | (-) 312 | 0.009534 |
| 6 3 2 3 | 2 2 1 1 | 14 14 | (-) 313 | 0.012383 |
| 7 3 3 3 | 2 1 1 1 | 17 13 | (-) 293 | -0.003355 |
| 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | -0.006424 |
| 7 3 3 3 | 3 2 1 1 | 18 14 | (-) 317 | 0.004120 |
| 5 5 1 5 | 4 1 1 1 | 4 15 | (+) 326 | 0.003847 |
| 5 5 1 5 | 4 1 1 1 | 4 15 | (-) 326 | -0.004271 |
| 5 5 1 5 | 5 1 1 1 | 5 15 | (+) 327 | -0.004373 |
| 5 5 1 5 | 5 1 1 1 | 5 15 | (-) 327 | 0.006156 |
| 5 5 1 5 | 3 1 2 1 | 9 15 | (+) 331 | -0.003628 |
| 5 5 1 5 | 3 1 2 1 | 9 15 | (-) 331 | 0.009333 |
| 5 5 1 5 | 4 1 2 1 | 10 15 | (+) 332 | -0.003855 |
| 5 5 1 5 | 4 1 2 1 | 10 15 | (-) 332 | -0.004955 |
| 5 5 1 5 | 5 1 2 1 | 11 15 | (-) 333 | 0.003405 |
| 5 5 1 5 | 6 1 2 1 | 12 15 | (-) 334 | 0.003756 |
| 5 5 1 5 | 6 2 1 1 | 6 16 | (-) 351 | 0.003355 |
| 5 5 1 5 | 1 4 1 1 | 1 18 | (-) 392 | -0.004402 |
| 5 5 1 5 | 2 4 1 1 | 2 18 | (-) 393 | -0.002903 |
| 5 5 1 5 | 3 4 1 1 | 3 18 | (-) 394 | 0.004402 |
| 6 5 2 5 | 1 1 1 1 | 13 15 | (-) 335 | -0.005764 |
| 6 5 2 5 | 2 1 1 1 | 14 15 | (-) 336 | 0.004440 |
| 1 5 5 5 | 5 3 1 1 | 23 17 | (-) 391 | 0.002903 |
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 461 | -0.004650 |
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 462 | -0.003979 |
| 6 2 1 1 | 3 1 1 1 | 3 1 | (-) 463 | 0.003518 |
| 6 2 1 1 | 1 1 2 1 | 4 1 | (-) 464 | 0.003829 |
| 6 2 1 1 | 2 1 2 1 | 5 1 | (-) 465 | 0.002703 |
| 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 506 | -0.005521 |
| 5 2 2 1 | 1 1 1 1 | 7 1 | (-) 467 | -0.009274 |
| 5 2 2 1 | 2 1 1 1 | 8 1 | (-) 468 | 0.002620 |
| 5 2 2 1 | 4 1 1 1 | 10 1 | (-) 470 | 0.006043 |
| 5 2 2 1 | 5 1 1 1 | 11 1 | (-) 471 | 0.005289 |
| 5 2 2 1 | 6 1 1 1 | 12 1 | (-) 472 | -0.003619 |
| 5 2 2 1 | 4 1 1 2 | 10 3 | (+) 500 | 0.002880 |
| 5 2 2 1 | 5 1 1 2 | 11 3 | (+) 501 | 0.003374 |
| 8 2 3 1 | 1 1 1 2 | 13 3 | (-) 503 | 0.003044 |
| 6 1 1 2 | 2 3 2 1 | 5 7 | (+) 555 | 0.003606 |
| 6 1 1 2 | 1 4 1 1 | 1 8 | (+) 566 | 0.003070 |
| 6 1 1 2 | 3 4 1 1 | 3 8 | (+) 568 | -0.003542 |
| 5 1 2 2 | 6 3 1 1 | 12 7 | (-) 562 | -0.002790 |
| 5 1 2 2 | 3 4 1 1 | 9 8 | (-) 574 | 0.004499 |
| 5 1 2 2 | 4 4 1 1 | 10 8 | (+) 575 | -0.003882 |
| 5 1 2 2 | 4 4 1 1 | 10 8 | (-) 575 | 0.005183 |
| 5 1 2 2 | 1 5 1 1 | 7 9 | (-) 587 | 0.003443 |
| 5 1 2 2 | 2 5 1 1 | 8 9 | (-) 588 | 0.007300 |
| 8 1 3 2 | 1 2 1 1 | 13 6 | (-) 548 | -0.003396 |
| 8 1 3 2 | 1 3 1 1 | 13 7 | (+) 563 | -0.003673 |
| 2 1 5 2 | 1 2 1 1 | 14 6 | (+) 549 | 0.006280 |
| 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | -0.005843 |
| 2 1 5 2 | 2 2 1 1 | 15 6 | (+) 550 | 0.003675 |
| 2 1 5 2 | 2 2 1 1 | 15 6 | (-) 550 | 0.002831 |
| 5 6 2 5 | 4 1 1 1 | 10 11 | (-) 620 | 0.002588 |
| 5 6 2 5 | 2 3 1 1 | 8 13 | (+) 648 | 0.003439 |
| 8 6 3 5 | 1 1 1 1 | 13 11 | (-) 623 | -0.003604 |
| 8 6 3 5 | 1 3 1 1 | 13 13 | (-) 653 | -0.003711 |
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 656 | 0.004650 |
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 657 | 0.003979 |
| 7 3 1 1 | 3 1 1 1 | 3 1 | (-) 658 | -0.003518 |
| 7 3 1 1 | 1 1 2 1 | 4 1 | (-) 659 | -0.003829 |
| 7 3 1 1 | 2 1 2 1 | 5 1 | (-) 660 | -0.006043 |
| 7 3 1 1 | 3 1 2 1 | 6 1 | (-) 661 | -0.002703 |
| 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 702 | -0.005521 |
| 5 3 3 1 | 1 1 1 1 | 8 1 | (-) 663 | -0.009274 |
| 5 3 3 1 | 2 1 1 1 | 9 1 | (-) 664 | -0.002620 |
| 5 3 3 1 | 4 1 1 1 | 11 1 | (-) 666 | -0.005289 |
| 5 3 3 1 | 5 1 1 1 | 12 1 | (-) 667 | 0.003619 |
| 5 3 3 1 | 3 1 1 2 | 10 3 | (+) 695 | -0.002880 |
| 5 3 3 1 | 4 1 1 2 | 11 3 | (+) 696 | -0.003374 |
| 5 3 3 1 | 6 1 1 2 | 13 3 | (-) 698 | -0.003044 |
| 7 1 1 3 | 3 2 2 1 | 6 7 | (-) 751 | 0.003396 |
| 7 1 1 3 | 3 3 1 1 | 3 8 | (+) 763 | -0.003606 |
| 7 1 1 3 | 1 3 2 1 | 4 8 | (+) 764 | -0.002676 |
| 7 1 1 3 | 1 4 1 1 | 1 9 | (+) 776 | 0.003542 |
| 7 1 1 3 | 2 4 1 1 | 2 9 | (-) 777 | -0.004499 |
| 7 1 1 3 | 3 5 2 1 | 6 10 | (-) 796 | 0.007300 |
| 8 1 2 3 | 1 1 1 1 | 7 6 | (-) 737 | -0.002588 |
| 5 1 3 3 | 4 1 1 1 | 11 6 | (-) 741 | -0.003604 |
| 5 1 3 3 | 5 2 1 1 | 12 7 | (+) 757 | -0.006280 |
| 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | 0.005843 |
| 5 1 3 3 | 6 2 1 1 | 13 7 | (+) 758 | -0.003675 |
| 5 1 3 3 | 6 2 1 1 | 13 7 | (-) 758 | -0.002831 |
| 5 1 3 3 | 3 3 1 1 | 10 8 | (-) 770 | 0.002790 |
| 5 1 3 3 | 4 3 1 1 | 11 8 | (+) 771 | 0.003673 |
| 5 1 3 3 | 1 4 1 1 | 8 9 | (+) 783 | 0.003882 |
| 5 1 3 3 | 1 4 1 1 | 8 9 | (-) 783 | -0.005183 |
| 3 1 5 3 | 1 3 1 1 | 14 8 | (+) 774 | -0.003070 |
| 3 1 5 3 | 2 4 1 1 | 15 9 | (-) 790 | 0.003443 |
| 5 7 3 5 | 2 3 1 1 | 9 13 | (+) 844 | -0.003439 |
| 5 7 3 5 | 6 3 1 1 | 13 13 | (-) 848 | 0.003711 |
| 6 4 3 1 | 1 1 1 2 | 6 2 | (+) 865 | -0.004409 |
| 6 4 3 1 | 1 1 1 2 | 6 2 | (-) 865 | -0.005029 |
| 6 4 3 1 | 2 1 1 2 | 7 2 | (+) 866 | -0.002775 |
| 6 4 3 1 | 2 1 1 2 | 7 2 | (-) 866 | -0.003009 |
| 7 3 2 2 | 1 1 1 1 | 3 3 | (+) 871 | -0.003321 |
| 7 3 2 2 | 1 1 1 1 | 3 3 | (-) 871 | -0.004351 |
| 4 3 5 2 | 1 2 1 1 | 9 4 | (+) 886 | 0.004409 |
| 4 3 5 2 | 1 2 1 1 | 9 4 | (-) 886 | 0.005029 |
| 8 2 1 3 | 1 1 1 1 | 1 5 | (+) 887 | 0.002775 |
| 8 2 1 3 | 1 1 1 1 | 1 5 | (-) 887 | 0.003009 |
| 8 2 1 3 | 1 1 2 1 | 2 5 | (+) 888 | -0.009155 |
| 8 2 1 3 | 1 2 1 1 | 1 6 | (+) 896 | -0.003855 |
| 7 2 2 3 | 1 1 1 1 | 3 5 | (+) 889 | 0.003936 |
| 6 2 3 3 | 1 1 1 1 | 6 5 | (+) 892 | 0.003321 |
| 6 2 3 3 | 1 1 1 1 | 6 5 | (-) 892 | 0.004351 |
| 4 2 5 3 | 1 1 1 1 | 9 5 | (+) 895 | -0.003628 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9814
Printed all single excitations greater than 0.199582
Printed all double excitations greater than 0.002584
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.1419 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3627 %
Double Excitation Contribution (+/-): 0.1831 % / 0.4542 %
||T1||/||T2|| : 12.4867
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 19 | | 0.361974 |
| 5 1 | 1 2 | 7 | | 0.898558 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 6 1 2 2 | 12 6 | (-) 127 | 0.016127 |
| 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | 0.024289 |
| 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | 0.024289 |
| 6 1 1 2 | 3 2 2 1 | 6 6 | (+) 541 | 0.017355 |
| 7 1 1 3 | 1 2 2 1 | 4 7 | (+) 749 | 0.017355 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9698
Printed all single excitations greater than 0.199362
Printed all double excitations greater than 0.015966
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 836
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 4
Start vector guessed from diagonal
... selected element no. 14
Start vector guessed from diagonal
... selected element no. 7
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5628704276 15.3164834659
2 0.9778661449 26.6090913751
3 1.0722475917 29.1773411854
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -108.049293683226438
@@ 6 2 -107.634297965916730
@@ 6 3 -107.539916519148619
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.3165 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9245 %
Double Excitation Contribution : 3.0755 %
||T1||/||T2|| : 5.6138
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 2 | 4 | | 0.973754 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 4 1 2 1 | 10 5 | 102 | -0.036963 |
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.088210 |
| 1 1 5 2 | 1 4 1 1 | 19 8 | 180 | -0.038743 |
| 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.067578 |
| 5 4 1 3 | 6 1 2 1 | 12 10 | 219 | -0.036863 |
| 5 6 1 5 | 5 2 1 1 | 5 12 | 258 | -0.042188 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9831
Printed all single excitations greater than 0.196900
Printed all double excitations greater than 0.035074
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.6091 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0279 %
Double Excitation Contribution : 2.9721 %
||T1||/||T2|| : 5.7137
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 1 | 14 | | 0.981259 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 5 4 2 1 | 11 8 | 172 | -0.035762 |
| 6 1 2 2 | 2 5 1 1 | 14 9 | 198 | 0.067817 |
| 1 1 5 2 | 3 3 1 1 | 21 7 | 159 | 0.067398 |
| 5 4 1 3 | 4 1 1 1 | 4 10 | 211 | -0.036362 |
| 5 6 1 5 | 5 2 1 1 | 5 12 | 258 | -0.038228 |
| 1 6 5 5 | 2 1 1 1 | 20 11 | 250 | -0.054726 |
| 5 5 2 5 | 6 4 1 1 | 12 18 | 566 | -0.035841 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9901
Printed all single excitations greater than 0.197006
Printed all double excitations greater than 0.034479
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.1773 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0351 %
Double Excitation Contribution : 2.9649 %
||T1||/||T2|| : 5.7208
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 | | 0.982094 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 5 3 1 1 | 23 7 | 161 | -0.035370 |
| 6 1 1 1 | 3 4 2 2 | 6 9 | 425 | 0.057090 |
| 5 1 2 1 | 5 4 1 2 | 11 9 | 430 | -0.055238 |
| 8 1 3 1 | 1 4 1 2 | 13 9 | 432 | -0.050031 |
| 2 1 5 1 | 2 4 1 2 | 15 9 | 434 | 0.066522 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9894
Printed all single excitations greater than 0.197013
Printed all double excitations greater than 0.034438
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1657
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 4
Start vector guessed from diagonal
... selected element no. 14
Start vector guessed from diagonal
... selected element no. 7
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4984925903 13.5646734004
2 0.9609341152 26.1483474098
3 1.0572808951 28.7700766535
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -108.113671520530232
@@ 6 2 -107.651229995602350
@@ 6 3 -107.554883215759801
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.5647 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2593 %
Double Excitation Contribution (+/-): 0.2070 % / 0.5337 %
||T1||/||T2|| : 11.5761
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 2 | 4 | | 0.982183 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | 0.021910 |
| 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.032388 |
| 5 4 1 3 | 6 1 2 1 | 12 10 | (-) 219 | -0.017922 |
| 5 6 1 5 | 5 2 1 1 | 5 12 | (-) 258 | -0.020121 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.021874 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9836
Printed all single excitations greater than 0.199258
Printed all double excitations greater than 0.017213
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.1483 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1710 %
Double Excitation Contribution (+/-): 0.2307 % / 0.5983 %
||T1||/||T2|| : 10.9375
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 1 | 14 | | 0.978746 |
+-----------------------------------------------------------------------------+
| 6 1 2 2 | 2 5 1 1 | 14 9 | (+) 198 | 0.022422 |
| 6 1 2 2 | 2 5 1 1 | 14 9 | (-) 198 | 0.032301 |
| 1 1 5 2 | 3 3 1 1 | 21 7 | (+) 159 | 0.025055 |
| 1 1 5 2 | 3 3 1 1 | 21 7 | (-) 159 | 0.031961 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9804
Printed all single excitations greater than 0.199169
Printed all double excitations greater than 0.018210
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.7701 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0965 %
Double Excitation Contribution (+/-): 0.2424 % / 0.6611 %
||T1||/||T2|| : 10.4728
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 | | 0.982165 |
+-----------------------------------------------------------------------------+
| 6 1 1 1 | 3 4 2 2 | 6 9 | (-) 425 | -0.028212 |
| 5 1 2 1 | 5 4 1 2 | 11 9 | (-) 430 | 0.029172 |
| 8 1 3 1 | 1 4 1 2 | 13 9 | (-) 432 | 0.024688 |
| 2 1 5 1 | 2 4 1 2 | 15 9 | (-) 434 | -0.023477 |
| 8 3 2 2 | 1 2 1 1 | 7 4 | (+) 651 | 0.023771 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.199094
Printed all double excitations greater than 0.019011
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 836
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 4
Start vector guessed from diagonal
... selected element no. 14
Start vector guessed from diagonal
... selected element no. 8
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5628704276 15.3164834659
2 0.9778661449 26.6090913751
3 1.0722475917 29.1773411854
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -108.049293683226438
@@ 7 2 -107.634297965916730
@@ 7 3 -107.539916519148633
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.3165 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9245 %
Double Excitation Contribution : 3.0755 %
||T1||/||T2|| : 5.6138
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 2 | 4 | | 0.973754 |
+-----------------------------------------------------------------------------+
| 5 4 1 2 | 4 1 2 1 | 10 5 | 102 | -0.036963 |
| 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.067578 |
| 5 1 1 3 | 6 5 2 1 | 12 10 | 219 | -0.038743 |
| 1 1 5 3 | 1 3 1 1 | 19 8 | 180 | -0.036863 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.088210 |
| 5 7 1 5 | 5 2 1 1 | 5 12 | 258 | -0.042188 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9831
Printed all single excitations greater than 0.196900
Printed all double excitations greater than 0.035074
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.6091 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0279 %
Double Excitation Contribution : 2.9721 %
||T1||/||T2|| : 5.7137
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 1 | 14 | | 0.981259 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 5 3 2 1 | 11 8 | 172 | -0.036362 |
| 5 1 1 3 | 4 5 1 1 | 4 10 | 211 | -0.035762 |
| 6 1 2 3 | 2 4 1 1 | 14 9 | 198 | 0.067398 |
| 1 1 5 3 | 3 2 1 1 | 21 7 | 159 | 0.067817 |
| 5 7 1 5 | 5 2 1 1 | 5 12 | 258 | -0.038228 |
| 1 7 5 5 | 2 1 1 1 | 20 11 | 250 | -0.054726 |
| 5 5 3 5 | 5 4 1 1 | 12 18 | 671 | -0.035841 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9901
Printed all single excitations greater than 0.197006
Printed all double excitations greater than 0.034479
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.1773 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0351 %
Double Excitation Contribution : 2.9649 %
||T1||/||T2|| : 5.7208
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 | | 0.982094 |
+-----------------------------------------------------------------------------+
| 7 1 3 3 | 2 4 1 1 | 17 9 | 201 | -0.035370 |
| 5 1 3 1 | 4 5 1 2 | 11 10 | 550 | 0.057090 |
| 7 2 1 2 | 1 1 1 1 | 1 11 | 555 | -0.050031 |
| 7 2 1 2 | 3 1 1 1 | 3 11 | 557 | -0.055238 |
| 7 2 1 2 | 2 1 2 1 | 5 11 | 559 | 0.066522 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9894
Printed all single excitations greater than 0.197013
Printed all double excitations greater than 0.034438
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1657
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 4
Start vector guessed from diagonal
... selected element no. 14
Start vector guessed from diagonal
... selected element no. 8
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4984925903 13.5646734004
2 0.9609341152 26.1483474098
3 1.0572808951 28.7700766535
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -108.113671520530232
@@ 7 2 -107.651229995602350
@@ 7 3 -107.554883215759787
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.5647 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2593 %
Double Excitation Contribution (+/-): 0.2070 % / 0.5337 %
||T1||/||T2|| : 11.5761
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 2 | 4 | | 0.982183 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.021874 |
| 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.032388 |
| 1 1 5 3 | 1 3 1 1 | 19 8 | (-) 180 | -0.017922 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | 0.021910 |
| 5 7 1 5 | 5 2 1 1 | 5 12 | (-) 258 | -0.020121 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9836
Printed all single excitations greater than 0.199258
Printed all double excitations greater than 0.017213
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.1483 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1710 %
Double Excitation Contribution (+/-): 0.2307 % / 0.5983 %
||T1||/||T2|| : 10.9375
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 1 | 14 | | 0.978746 |
+-----------------------------------------------------------------------------+
| 6 1 2 3 | 2 4 1 1 | 14 9 | (+) 198 | 0.025055 |
| 6 1 2 3 | 2 4 1 1 | 14 9 | (-) 198 | 0.031961 |
| 1 1 5 3 | 3 2 1 1 | 21 7 | (+) 159 | 0.022422 |
| 1 1 5 3 | 3 2 1 1 | 21 7 | (-) 159 | 0.032301 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9804
Printed all single excitations greater than 0.199169
Printed all double excitations greater than 0.018210
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.7701 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0965 %
Double Excitation Contribution (+/-): 0.2424 % / 0.6611 %
||T1||/||T2|| : 10.4728
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 | | 0.982165 |
+-----------------------------------------------------------------------------+
| 5 1 3 1 | 4 5 1 2 | 11 10 | (-) 550 | -0.028212 |
| 7 2 1 2 | 1 1 1 1 | 1 11 | (+) 555 | -0.023771 |
| 7 2 1 2 | 1 1 1 1 | 1 11 | (-) 555 | 0.024688 |
| 7 2 1 2 | 3 1 1 1 | 3 11 | (-) 557 | 0.029172 |
| 7 2 1 2 | 2 1 2 1 | 5 11 | (-) 559 | -0.023477 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.199094
Printed all double excitations greater than 0.019011
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 740
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 3
Start vector guessed from diagonal
... selected element no. 6
Start vector guessed from diagonal
... selected element no. 4
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6994894723 19.0340767829
2 0.7107842395 19.3414230317
3 1.4630948385 39.8128357851
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -107.912674638479899
@@ 8 2 -107.901379871316934
@@ 8 3 -107.149069272363064
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.0341 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5423 %
Double Excitation Contribution : 1.4577 %
||T1||/||T2|| : 8.2220
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 | | 0.692754 |
| 7 2 | 1 1 | 3 | | -0.692752 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 6 1 1 1 | 6 3 | 52 | 0.005126 |
| 5 3 1 2 | 1 1 2 1 | 7 3 | 53 | -0.006300 |
| 5 3 1 2 | 2 1 2 1 | 8 3 | 54 | -0.005126 |
| 5 3 1 2 | 3 1 2 1 | 9 3 | 55 | 0.006300 |
| 6 3 2 2 | 2 1 1 1 | 14 3 | 60 | 0.004973 |
| 7 3 3 2 | 1 1 1 1 | 16 3 | 62 | -0.004973 |
| 7 3 3 2 | 1 2 1 1 | 16 4 | 85 | 0.010116 |
| 7 3 3 2 | 2 2 1 1 | 17 4 | 86 | 0.006083 |
| 1 3 5 2 | 1 2 1 1 | 19 4 | 88 | 0.011193 |
| 1 3 5 2 | 3 2 1 1 | 21 4 | 90 | -0.015840 |
| 1 3 5 2 | 4 2 1 1 | 22 4 | 91 | 0.008761 |
| 5 2 1 3 | 2 1 1 1 | 2 5 | 94 | 0.007696 |
| 5 2 1 3 | 3 1 1 1 | 3 5 | 95 | -0.008503 |
| 5 2 1 3 | 4 1 1 1 | 4 5 | 96 | -0.006306 |
| 5 2 1 3 | 5 1 1 1 | 5 5 | 97 | 0.009819 |
| 5 2 1 3 | 1 2 1 1 | 1 6 | 116 | -0.009819 |
| 5 2 1 3 | 2 2 1 1 | 2 6 | 117 | -0.007696 |
| 5 2 1 3 | 3 2 1 1 | 3 6 | 118 | 0.008503 |
| 6 2 2 3 | 2 1 1 1 | 14 5 | 106 | -0.010116 |
| 6 2 2 3 | 3 1 1 1 | 15 5 | 107 | -0.006083 |
| 7 2 3 3 | 2 1 1 1 | 17 5 | 109 | 0.015839 |
| 1 2 5 3 | 1 1 1 1 | 19 5 | 111 | -0.011194 |
| 1 2 5 3 | 2 1 1 1 | 20 5 | 112 | -0.008761 |
| 1 2 5 3 | 5 1 1 1 | 23 5 | 115 | 0.006306 |
| 1 2 5 3 | 3 2 1 1 | 21 6 | 136 | 0.005725 |
| 1 2 5 3 | 4 2 1 1 | 22 6 | 137 | -0.008758 |
| 1 2 5 3 | 5 2 1 1 | 23 6 | 138 | -0.005725 |
| 5 8 1 5 | 1 1 1 1 | 1 7 | 139 | 0.008759 |
| 6 3 1 1 | 1 1 1 1 | 1 1 | 162 | -0.009465 |
| 6 3 1 1 | 2 1 1 1 | 2 1 | 163 | -0.008125 |
| 6 3 1 1 | 3 1 1 1 | 3 1 | 164 | 0.007290 |
| 6 3 1 1 | 1 1 2 1 | 4 1 | 165 | 0.007907 |
| 6 3 1 1 | 2 1 2 1 | 5 1 | 166 | 0.019245 |
| 6 3 1 1 | 2 2 1 2 | 2 4 | 208 | 0.011909 |
| 5 3 2 1 | 2 1 1 1 | 8 1 | 169 | 0.019245 |
| 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | 0.011032 |
| 5 3 2 1 | 6 1 1 1 | 12 1 | 173 | -0.007510 |
| 8 3 3 1 | 1 1 1 2 | 13 3 | 204 | 0.006255 |
| 2 3 5 1 | 1 1 1 2 | 14 3 | 205 | 0.011909 |
| 2 3 5 1 | 2 1 1 2 | 15 3 | 206 | 0.005397 |
| 6 1 1 3 | 1 3 2 1 | 4 8 | 270 | -0.008828 |
| 6 1 1 3 | 1 4 1 1 | 1 9 | 282 | 0.005118 |
| 5 1 2 3 | 2 1 1 1 | 8 6 | 244 | 0.006688 |
| 5 1 2 3 | 5 1 1 1 | 11 6 | 247 | 0.006688 |
| 5 1 2 3 | 6 2 1 1 | 12 7 | 263 | 0.005013 |
| 5 1 2 3 | 1 3 1 1 | 7 8 | 273 | -0.008828 |
| 5 1 2 3 | 2 4 1 1 | 8 9 | 289 | 0.015527 |
| 5 1 2 3 | 3 4 1 1 | 9 9 | 290 | -0.004863 |
| 6 7 1 5 | 2 2 1 1 | 2 12 | 328 | -0.015527 |
| 6 7 1 5 | 3 2 1 1 | 3 12 | 329 | 0.004863 |
| 5 7 2 5 | 4 1 1 1 | 10 11 | 321 | -0.005118 |
| 8 7 3 5 | 1 3 1 1 | 13 13 | 354 | -0.007685 |
| 7 2 1 1 | 1 1 1 1 | 1 1 | 357 | 0.009465 |
| 7 2 1 1 | 2 1 1 1 | 2 1 | 358 | 0.008125 |
| 7 2 1 1 | 3 1 1 1 | 3 1 | 359 | -0.007290 |
| 7 2 1 1 | 1 1 2 1 | 4 1 | 360 | -0.007907 |
| 7 2 1 1 | 1 2 1 2 | 1 4 | 402 | 0.011909 |
| 7 2 1 1 | 1 2 2 2 | 4 4 | 405 | -0.011909 |
| 8 2 2 1 | 1 1 1 1 | 7 1 | 363 | 0.019244 |
| 5 2 3 1 | 3 1 1 1 | 10 1 | 366 | -0.019244 |
| 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | -0.011032 |
| 5 2 3 1 | 5 1 1 1 | 12 1 | 368 | 0.007510 |
| 5 2 3 1 | 6 1 1 2 | 13 3 | 399 | -0.006255 |
| 3 2 5 1 | 1 1 1 2 | 14 3 | 400 | -0.005397 |
| 7 1 1 2 | 1 5 2 1 | 4 9 | 480 | -0.008827 |
| 8 1 2 2 | 1 2 1 1 | 7 6 | 438 | 0.005118 |
| 8 1 2 2 | 1 5 1 1 | 7 9 | 483 | 0.008827 |
| 5 1 3 2 | 1 3 1 1 | 8 7 | 454 | 0.006688 |
| 5 1 3 2 | 4 3 1 1 | 11 7 | 457 | -0.006688 |
| 5 1 3 2 | 3 4 1 1 | 10 8 | 471 | -0.005013 |
| 3 1 5 2 | 1 2 1 1 | 14 6 | 445 | 0.015527 |
| 3 1 5 2 | 2 2 1 1 | 15 6 | 446 | -0.004863 |
| 3 1 5 2 | 1 5 1 1 | 14 9 | 490 | 0.005118 |
| 7 4 1 3 | 3 1 2 1 | 6 10 | 497 | 0.015527 |
| 8 4 2 3 | 1 1 1 1 | 7 10 | 498 | -0.004863 |
| 5 6 3 5 | 6 3 1 1 | 13 13 | 549 | 0.007685 |
| 8 1 1 1 | 1 1 1 2 | 1 6 | 597 | -0.017235 |
| 8 1 1 1 | 1 1 2 2 | 2 6 | 598 | 0.005430 |
| 8 1 1 1 | 1 2 1 2 | 1 7 | 606 | -0.013496 |
| 8 1 1 1 | 1 4 1 2 | 1 9 | 624 | 0.015006 |
| 7 1 2 1 | 3 5 1 1 | 5 5 | 592 | 0.005075 |
| 7 1 2 1 | 1 1 1 2 | 3 6 | 599 | 0.006083 |
| 7 1 2 1 | 2 1 1 2 | 4 6 | 600 | -0.006281 |
| 7 1 2 1 | 1 2 1 2 | 3 7 | 608 | 0.008355 |
| 7 1 2 1 | 2 2 1 2 | 4 7 | 609 | 0.008761 |
| 7 1 2 1 | 1 3 1 2 | 3 8 | 617 | -0.008850 |
| 7 1 2 1 | 2 3 1 2 | 4 8 | 618 | 0.012503 |
| 7 1 2 1 | 1 4 1 2 | 3 9 | 626 | -0.011887 |
| 7 1 2 1 | 2 4 1 2 | 4 9 | 627 | 0.008959 |
| 6 1 3 1 | 1 5 1 1 | 6 5 | 593 | 0.004885 |
| 6 1 3 1 | 2 5 1 1 | 7 5 | 594 | 0.010116 |
| 6 1 3 1 | 1 1 1 2 | 6 6 | 602 | 0.023376 |
| 6 1 3 1 | 2 1 1 2 | 7 6 | 603 | 0.011004 |
| 6 1 3 1 | 3 1 1 2 | 8 6 | 604 | 0.018874 |
| 6 1 3 1 | 3 3 1 2 | 8 8 | 622 | 0.013616 |
| 4 1 5 1 | 1 1 1 2 | 9 6 | 605 | 0.006358 |
| 8 2 1 2 | 1 2 2 1 | 2 12 | 652 | -0.005075 |
| 7 2 2 2 | 1 2 1 1 | 3 12 | 653 | -0.004885 |
| 7 2 2 2 | 2 2 1 1 | 4 12 | 654 | 0.010116 |
| 6 2 3 2 | 2 2 1 1 | 7 12 | 657 | 0.017235 |
| 6 2 3 2 | 3 2 1 1 | 8 12 | 658 | -0.005429 |
| 4 2 5 2 | 1 2 1 1 | 9 12 | 659 | 0.006083 |
| 8 3 1 3 | 1 1 1 1 | 1 13 | 660 | 0.006281 |
| 8 3 1 3 | 1 2 1 1 | 1 14 | 669 | 0.008761 |
| 7 3 2 3 | 1 1 1 1 | 3 13 | 662 | -0.018874 |
| 7 3 2 3 | 2 1 1 1 | 4 13 | 663 | -0.006358 |
| 7 3 2 3 | 3 1 1 1 | 5 13 | 664 | -0.023376 |
| 6 3 3 3 | 1 1 1 1 | 6 13 | 665 | -0.011005 |
| 6 3 3 3 | 2 1 1 1 | 7 13 | 666 | 0.013495 |
| 4 3 5 3 | 1 1 1 1 | 9 13 | 668 | -0.008355 |
| 4 3 5 3 | 1 2 1 1 | 9 14 | 677 | 0.008850 |
| 8 5 1 5 | 1 1 1 1 | 1 15 | 678 | -0.012503 |
| 8 5 1 5 | 1 2 1 1 | 1 16 | 687 | -0.008959 |
| 7 5 2 5 | 3 1 1 1 | 5 15 | 682 | -0.015006 |
| 6 5 3 5 | 2 1 1 1 | 7 15 | 684 | -0.013616 |
| 4 5 5 5 | 1 1 1 1 | 9 15 | 686 | 0.011887 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9861
Printed all single excitations greater than 0.198537
Printed all double excitations greater than 0.004829
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.3414 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2001 %
Double Excitation Contribution : 1.7999 %
||T1||/||T2|| : 7.3863
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 | | 0.693569 |
| 7 2 | 1 1 | 3 | | 0.693570 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | 0.036461 |
| 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | 0.036459 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9822
Printed all single excitations greater than 0.198192
Printed all double excitations greater than 0.026832
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 39.8128 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4419 %
Double Excitation Contribution : 3.5581 %
||T1||/||T2|| : 5.2062
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 2 1 | 7 | | -0.685871 |
| 7 2 | 2 1 | 4 | | 0.686270 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 2 2 1 1 | 20 4 | 89 | 0.038447 |
| 7 2 3 3 | 1 1 1 1 | 16 5 | 108 | -0.038473 |
| 8 1 1 1 | 1 2 1 2 | 1 7 | 606 | 0.037815 |
| 6 1 3 1 | 1 1 1 2 | 6 6 | 602 | -0.042799 |
| 6 1 3 1 | 3 1 1 2 | 8 6 | 604 | -0.040720 |
| 7 3 2 3 | 1 1 1 1 | 3 13 | 662 | 0.040691 |
| 7 3 2 3 | 3 1 1 1 | 5 13 | 664 | 0.042773 |
| 6 3 3 3 | 2 1 1 1 | 7 13 | 666 | -0.037797 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.196410
Printed all double excitations greater than 0.037726
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1471
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 3
Start vector guessed from diagonal
... selected element no. 6
Start vector guessed from diagonal
... selected element no. 4
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6619090368 18.0114611112
2 0.6976360252 18.9836419209
3 1.4376023614 39.1191501981
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -107.950255074071535
@@ 8 2 -107.914528085610954
@@ 8 3 -107.174561749394044
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.0115 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5828 %
Double Excitation Contribution (+/-): 0.1085 % / 0.3087 %
||T1||/||T2|| : 15.4492
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 | | 0.692713 |
| 7 2 | 1 1 | 3 | | 0.692727 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 6 1 1 1 | 6 3 | (-) 52 | -0.002606 |
| 5 3 1 2 | 1 1 2 1 | 7 3 | (-) 53 | 0.003178 |
| 5 3 1 2 | 2 1 2 1 | 8 3 | (-) 54 | -0.002606 |
| 5 3 1 2 | 3 1 2 1 | 9 3 | (-) 55 | 0.003178 |
| 7 3 3 2 | 1 2 1 1 | 16 4 | (+) 85 | -0.004582 |
| 1 3 5 2 | 1 2 1 1 | 19 4 | (-) 88 | -0.005239 |
| 1 3 5 2 | 3 2 1 1 | 21 4 | (-) 90 | -0.006482 |
| 5 2 1 3 | 3 1 1 1 | 3 5 | (-) 95 | 0.003967 |
| 5 2 1 3 | 4 1 1 1 | 4 5 | (-) 96 | -0.003581 |
| 5 2 1 3 | 5 1 1 1 | 5 5 | (-) 97 | 0.004744 |
| 5 2 1 3 | 1 2 1 1 | 1 6 | (+) 116 | 0.003855 |
| 5 2 1 3 | 1 2 1 1 | 1 6 | (-) 116 | 0.004744 |
| 5 2 1 3 | 3 2 1 1 | 3 6 | (-) 118 | 0.003967 |
| 6 2 2 3 | 2 1 1 1 | 14 5 | (+) 106 | -0.004582 |
| 7 2 3 3 | 1 1 1 1 | 16 5 | (+) 108 | 0.009156 |
| 7 2 3 3 | 2 1 1 1 | 17 5 | (+) 109 | -0.003936 |
| 7 2 3 3 | 2 1 1 1 | 17 5 | (-) 109 | -0.006482 |
| 1 2 5 3 | 1 1 1 1 | 19 5 | (-) 111 | -0.005239 |
| 1 2 5 3 | 5 1 1 1 | 23 5 | (+) 115 | 0.003627 |
| 1 2 5 3 | 5 1 1 1 | 23 5 | (-) 115 | -0.003581 |
| 1 2 5 3 | 3 2 1 1 | 21 6 | (-) 136 | -0.002903 |
| 1 2 5 3 | 4 2 1 1 | 22 6 | (-) 137 | 0.004402 |
| 1 2 5 3 | 5 2 1 1 | 23 6 | (-) 138 | -0.002903 |
| 5 8 1 5 | 1 1 1 1 | 1 7 | (-) 139 | 0.004401 |
| 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 162 | 0.004650 |
| 6 3 1 1 | 2 1 1 1 | 2 1 | (-) 163 | 0.003979 |
| 6 3 1 1 | 3 1 1 1 | 3 1 | (-) 164 | -0.003518 |
| 6 3 1 1 | 1 1 2 1 | 4 1 | (-) 165 | -0.003830 |
| 6 3 1 1 | 2 1 2 1 | 5 1 | (-) 166 | -0.009274 |
| 6 3 1 1 | 3 1 2 1 | 6 1 | (-) 167 | -0.002702 |
| 5 3 2 1 | 2 1 1 1 | 8 1 | (-) 169 | -0.006043 |
| 5 3 2 1 | 3 1 1 1 | 9 1 | (-) 170 | -0.002621 |
| 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | -0.005286 |
| 5 3 2 1 | 6 1 1 1 | 12 1 | (-) 173 | 0.003618 |
| 5 3 2 1 | 4 1 1 2 | 10 3 | (+) 201 | -0.002879 |
| 5 3 2 1 | 5 1 1 2 | 11 3 | (+) 202 | -0.003374 |
| 8 3 3 1 | 1 1 1 2 | 13 3 | (-) 204 | -0.003044 |
| 2 3 5 1 | 1 1 1 2 | 14 3 | (-) 205 | -0.005519 |
| 6 1 1 3 | 2 2 2 1 | 5 7 | (+) 256 | -0.003607 |
| 6 1 1 3 | 1 3 1 1 | 1 8 | (+) 267 | -0.003070 |
| 6 1 1 3 | 3 3 1 1 | 3 8 | (+) 269 | 0.003542 |
| 6 1 1 3 | 1 4 1 1 | 1 9 | (-) 282 | 0.002589 |
| 6 1 1 3 | 2 4 1 1 | 2 9 | (-) 283 | 0.003605 |
| 5 1 2 3 | 5 1 1 1 | 11 6 | (-) 247 | 0.003396 |
| 5 1 2 3 | 6 2 1 1 | 12 7 | (-) 263 | 0.002789 |
| 5 1 2 3 | 1 3 1 1 | 7 8 | (-) 273 | -0.004499 |
| 5 1 2 3 | 4 3 1 1 | 10 8 | (+) 276 | 0.003882 |
| 5 1 2 3 | 4 3 1 1 | 10 8 | (-) 276 | -0.005183 |
| 5 1 2 3 | 2 4 1 1 | 8 9 | (+) 289 | -0.003321 |
| 8 1 3 3 | 1 2 1 1 | 13 7 | (+) 264 | 0.003673 |
| 2 1 5 3 | 1 1 1 1 | 14 6 | (+) 250 | -0.006281 |
| 2 1 5 3 | 1 1 1 1 | 14 6 | (-) 250 | 0.005845 |
| 2 1 5 3 | 2 1 1 1 | 15 6 | (+) 251 | -0.003674 |
| 2 1 5 3 | 2 1 1 1 | 15 6 | (-) 251 | -0.002831 |
| 6 7 1 5 | 2 2 1 1 | 2 12 | (-) 328 | 0.007300 |
| 5 7 2 5 | 3 3 1 1 | 9 13 | (+) 350 | -0.003439 |
| 8 7 3 5 | 1 3 1 1 | 13 13 | (-) 354 | 0.003711 |
| 2 7 5 5 | 1 1 1 1 | 14 11 | (-) 325 | 0.003442 |
| 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 357 | 0.004650 |
| 7 2 1 1 | 2 1 1 1 | 2 1 | (-) 358 | 0.003979 |
| 7 2 1 1 | 3 1 1 1 | 3 1 | (-) 359 | -0.003518 |
| 7 2 1 1 | 1 1 2 1 | 4 1 | (-) 360 | -0.003830 |
| 7 2 1 1 | 2 1 2 1 | 5 1 | (-) 361 | -0.002702 |
| 7 2 1 1 | 1 2 2 2 | 4 4 | (-) 405 | -0.005519 |
| 8 2 2 1 | 1 1 1 1 | 7 1 | (-) 363 | 0.006043 |
| 5 2 3 1 | 1 1 1 1 | 8 1 | (-) 364 | -0.002621 |
| 5 2 3 1 | 3 1 1 1 | 10 1 | (-) 366 | -0.009274 |
| 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | -0.005287 |
| 5 2 3 1 | 5 1 1 1 | 12 1 | (-) 368 | 0.003619 |
| 5 2 3 1 | 3 1 1 2 | 10 3 | (+) 396 | -0.002879 |
| 5 2 3 1 | 4 1 1 2 | 11 3 | (+) 397 | -0.003374 |
| 5 2 3 1 | 6 1 1 2 | 13 3 | (-) 399 | -0.003044 |
| 7 1 1 2 | 3 4 1 1 | 3 8 | (+) 464 | -0.003606 |
| 7 1 1 2 | 3 4 2 1 | 6 8 | (+) 467 | 0.002677 |
| 7 1 1 2 | 1 5 1 1 | 1 9 | (+) 477 | 0.003542 |
| 7 1 1 2 | 1 5 2 1 | 4 9 | (-) 480 | 0.004499 |
| 5 1 3 2 | 3 2 1 1 | 10 6 | (-) 441 | -0.003442 |
| 5 1 3 2 | 1 3 1 1 | 8 7 | (-) 454 | -0.003396 |
| 5 1 3 2 | 5 3 1 1 | 12 7 | (+) 458 | -0.006282 |
| 5 1 3 2 | 5 3 1 1 | 12 7 | (-) 458 | 0.005845 |
| 5 1 3 2 | 6 3 1 1 | 13 7 | (+) 459 | -0.003674 |
| 5 1 3 2 | 6 3 1 1 | 13 7 | (-) 459 | -0.002831 |
| 5 1 3 2 | 3 4 1 1 | 10 8 | (-) 471 | 0.002789 |
| 5 1 3 2 | 4 4 1 1 | 11 8 | (+) 472 | 0.003673 |
| 5 1 3 2 | 1 5 1 1 | 8 9 | (+) 484 | 0.003882 |
| 5 1 3 2 | 1 5 1 1 | 8 9 | (-) 484 | -0.005183 |
| 3 1 5 2 | 1 2 1 1 | 14 6 | (-) 445 | 0.007300 |
| 3 1 5 2 | 1 4 1 1 | 14 8 | (+) 475 | -0.003070 |
| 3 1 5 2 | 1 5 1 1 | 14 9 | (-) 490 | -0.002589 |
| 7 4 1 3 | 2 1 2 1 | 5 10 | (-) 496 | -0.003605 |
| 7 4 1 3 | 3 1 2 1 | 6 10 | (+) 497 | 0.003321 |
| 5 6 3 5 | 1 3 1 1 | 8 13 | (+) 544 | -0.003439 |
| 5 6 3 5 | 6 3 1 1 | 13 13 | (-) 549 | 0.003711 |
| 8 1 1 1 | 1 1 1 2 | 1 6 | (+) 597 | 0.005725 |
| 8 1 1 1 | 1 1 1 2 | 1 6 | (-) 597 | -0.008269 |
| 8 1 1 1 | 1 1 2 2 | 2 6 | (+) 598 | -0.002772 |
| 8 1 1 1 | 1 2 1 2 | 1 7 | (-) 606 | -0.006425 |
| 8 1 1 1 | 1 4 1 2 | 1 9 | (-) 624 | 0.007342 |
| 7 1 2 1 | 3 5 1 1 | 5 5 | (+) 592 | -0.004628 |
| 7 1 2 1 | 1 1 1 2 | 3 6 | (+) 599 | 0.002774 |
| 7 1 2 1 | 1 1 1 2 | 3 6 | (-) 599 | 0.003008 |
| 7 1 2 1 | 2 1 1 2 | 4 6 | (+) 600 | 0.002750 |
| 7 1 2 1 | 2 1 1 2 | 4 6 | (-) 600 | -0.003101 |
| 7 1 2 1 | 1 2 1 2 | 3 7 | (-) 608 | 0.004119 |
| 7 1 2 1 | 2 2 1 2 | 4 7 | (-) 609 | 0.004351 |
| 7 1 2 1 | 1 3 1 2 | 3 8 | (+) 617 | 0.003846 |
| 7 1 2 1 | 1 3 1 2 | 3 8 | (-) 617 | -0.004270 |
| 7 1 2 1 | 2 3 1 2 | 4 8 | (+) 618 | -0.004373 |
| 7 1 2 1 | 2 3 1 2 | 4 8 | (-) 618 | 0.006155 |
| 7 1 2 1 | 1 4 1 2 | 3 9 | (-) 626 | -0.005762 |
| 7 1 2 1 | 2 4 1 2 | 4 9 | (-) 627 | 0.004440 |
| 6 1 3 1 | 2 5 1 1 | 7 5 | (+) 594 | 0.004409 |
| 6 1 3 1 | 2 5 1 1 | 7 5 | (-) 594 | 0.005029 |
| 6 1 3 1 | 3 5 1 1 | 8 5 | (+) 595 | -0.002925 |
| 6 1 3 1 | 1 1 1 2 | 6 6 | (-) 602 | 0.011240 |
| 6 1 3 1 | 2 1 1 2 | 7 6 | (-) 603 | 0.004206 |
| 6 1 3 1 | 3 1 1 2 | 8 6 | (-) 604 | 0.008981 |
| 6 1 3 1 | 3 3 1 2 | 8 8 | (-) 622 | 0.005393 |
| 4 1 5 1 | 1 1 1 2 | 9 6 | (-) 605 | 0.003139 |
| 8 2 1 2 | 1 2 2 1 | 2 12 | (+) 652 | -0.004628 |
| 7 2 2 2 | 2 2 1 1 | 4 12 | (+) 654 | -0.004409 |
| 7 2 2 2 | 2 2 1 1 | 4 12 | (-) 654 | -0.005029 |
| 7 2 2 2 | 3 2 1 1 | 5 12 | (+) 655 | -0.002925 |
| 6 2 3 2 | 2 2 1 1 | 7 12 | (+) 657 | 0.005725 |
| 6 2 3 2 | 2 2 1 1 | 7 12 | (-) 657 | -0.008269 |
| 6 2 3 2 | 3 2 1 1 | 8 12 | (+) 658 | -0.002772 |
| 4 2 5 2 | 1 2 1 1 | 9 12 | (+) 659 | -0.002774 |
| 4 2 5 2 | 1 2 1 1 | 9 12 | (-) 659 | -0.003008 |
| 8 3 1 3 | 1 1 1 1 | 1 13 | (+) 660 | 0.002750 |
| 8 3 1 3 | 1 1 1 1 | 1 13 | (-) 660 | -0.003101 |
| 8 3 1 3 | 1 2 1 1 | 1 14 | (-) 669 | -0.004351 |
| 7 3 2 3 | 1 1 1 1 | 3 13 | (+) 662 | -0.009155 |
| 7 3 2 3 | 1 1 1 1 | 3 13 | (-) 662 | 0.008980 |
| 7 3 2 3 | 2 1 1 1 | 4 13 | (+) 663 | 0.003936 |
| 7 3 2 3 | 2 1 1 1 | 4 13 | (-) 663 | 0.003138 |
| 7 3 2 3 | 3 1 1 1 | 5 13 | (-) 664 | 0.011240 |
| 6 3 3 3 | 1 1 1 1 | 6 13 | (-) 665 | 0.004206 |
| 6 3 3 3 | 2 1 1 1 | 7 13 | (-) 666 | -0.006426 |
| 4 3 5 3 | 1 1 1 1 | 9 13 | (-) 668 | 0.004119 |
| 4 3 5 3 | 1 2 1 1 | 9 14 | (+) 677 | 0.003846 |
| 4 3 5 3 | 1 2 1 1 | 9 14 | (-) 677 | -0.004270 |
| 8 5 1 5 | 1 1 1 1 | 1 15 | (+) 678 | -0.004373 |
| 8 5 1 5 | 1 1 1 1 | 1 15 | (-) 678 | 0.006155 |
| 8 5 1 5 | 1 2 1 1 | 1 16 | (-) 687 | 0.004440 |
| 7 5 2 5 | 3 1 1 1 | 5 15 | (+) 682 | -0.003627 |
| 7 5 2 5 | 3 1 1 1 | 5 15 | (-) 682 | 0.007342 |
| 6 5 3 5 | 1 1 1 1 | 6 15 | (+) 683 | -0.003855 |
| 6 5 3 5 | 2 1 1 1 | 7 15 | (-) 684 | 0.005393 |
| 4 5 5 5 | 1 1 1 1 | 9 15 | (-) 686 | -0.005762 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9814
Printed all single excitations greater than 0.199582
Printed all double excitations greater than 0.002584
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.9836 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4364 %
Double Excitation Contribution (+/-): 0.1349 % / 0.4287 %
||T1||/||T2|| : 13.2824
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 | | -0.695731 |
| 7 2 | 1 1 | 3 | | 0.695731 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | 0.017982 |
| 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | -0.017982 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9842
Printed all single excitations greater than 0.199436
Printed all double excitations greater than 0.015015
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 39.1192 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9967 %
Double Excitation Contribution (+/-): 0.1902 % / 0.8132 %
||T1||/||T2|| : 9.9331
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 2 1 | 7 | | 0.691076 |
| 7 2 | 2 1 | 4 | | 0.691096 |
+-----------------------------------------------------------------------------+
| 6 1 3 1 | 3 1 1 2 | 8 6 | (-) 604 | 0.020622 |
| 7 3 2 3 | 1 1 1 1 | 3 13 | (-) 662 | 0.020615 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.198994
Printed all double excitations greater than 0.020033
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 20
Number of t2 amplitudes : 981
Total number of amplitudes in ccsd : 1001
Iter. 1: Coupled cluster RSTAR energy : -108.6121641108268676
Iter. 1: Coupled cluster CCSD energy : -108.6212352655712721
Iter. 2: Coupled cluster CCSD energy : -108.6254715412610210
Iter. 3: Coupled cluster CCSD energy : -108.6254123816507615
Iter. 4: Coupled cluster CCSD energy : -108.6254715020343014
Iter. 5: Coupled cluster CCSD energy : -108.6254751305056487
Iter. 6: Coupled cluster CCSD energy : -108.6254754607061273
Iter. 7: Coupled cluster CCSD energy : -108.6254756841938445
Iter. 8: Coupled cluster CCSD energy : -108.6254756710061713
Iter. 9: Coupled cluster CCSD energy : -108.6254756684739675
CCSD energy converged to within 0.10D-07 is -108.625475668474
Final 2-norm of the CC vector function: 1.12395061D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -108.3737804655
Total RSTAR energy: -108.6121641108
Total CCSD energy: -108.6254756685
+--------------------------------------------+
! 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: 1001
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.9166272839 24.9426971999
2 0.9777998392 26.6072871044
3 1.0936058661 29.7585293972
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -107.708848384559772
@@ 1 2 -107.647675829291899
@@ 1 3 -107.531869802357875
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 24.9427 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3352 %
Double Excitation Contribution : 4.6648 %
||T1||/||T2|| : 4.5207
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 6 | | 0.348478 |
| 5 5 | 1 1 | 15 | | 0.874791 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 1 2 | 15 6 | 111 | 0.052338 |
| 5 1 5 1 | 1 2 1 2 | 15 7 | 112 | -0.050929 |
| 5 5 5 5 | 1 1 1 1 | 15 15 | 120 | 0.051263 |
| 6 5 2 1 | 1 1 1 2 | 13 7 | 505 | 0.064602 |
| 7 5 3 1 | 1 1 1 2 | 16 7 | 547 | 0.064602 |
| 1 5 5 1 | 2 1 1 2 | 20 7 | 617 | -0.047362 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9514
Printed all single excitations greater than 0.195279
Printed all double excitations greater than 0.043196
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.6073 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5819 %
Double Excitation Contribution : 5.4181 %
||T1||/||T2|| : 4.1781
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 6 | | 0.883904 |
| 5 5 | 1 1 | 15 | | -0.373389 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 7 6 | 27 | -0.059182 |
| 6 5 2 1 | 1 1 1 2 | 13 7 | 505 | -0.059230 |
| 7 5 3 1 | 1 1 1 2 | 16 7 | 547 | -0.059230 |
| 1 6 5 2 | 1 1 1 1 | 19 13 | 604 | 0.085946 |
| 1 7 5 3 | 1 1 1 1 | 19 16 | 607 | 0.085946 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9726
Printed all single excitations greater than 0.194506
Printed all double excitations greater than 0.046554
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.7585 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2543 %
Double Excitation Contribution : 5.7457 %
||T1||/||T2|| : 4.0502
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 7 | | 0.917825 |
| 2 2 | 1 1 | 11 | | -0.218601 |
| 3 3 | 1 1 | 13 | | -0.218601 |
+-----------------------------------------------------------------------------+
| 6 2 5 1 | 1 1 1 2 | 11 3 | 268 | -0.058980 |
| 6 1 5 2 | 1 2 1 1 | 11 6 | 271 | 0.050415 |
| 7 3 5 1 | 1 1 1 2 | 11 3 | 359 | -0.058980 |
| 7 1 5 3 | 1 2 1 1 | 11 7 | 363 | 0.050415 |
| 1 6 5 2 | 2 1 1 1 | 20 13 | 623 | 0.078379 |
| 1 7 5 3 | 2 1 1 1 | 20 16 | 626 | 0.078379 |
| 6 6 1 1 | 2 1 2 2 | 5 4 | 710 | -0.049924 |
| 7 7 1 1 | 2 1 2 2 | 5 4 | 830 | -0.049924 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9835
Printed all single excitations greater than 0.194169
Printed all double excitations greater than 0.047940
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1982
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8252070281 22.4550254931
2 0.9576320629 26.0584939945
3 1.0137258818 27.5848844540
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -107.800268640421706
@@ 1 2 -107.667843605605242
@@ 1 3 -107.611749786645191
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.4550 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2781 %
Double Excitation Contribution (+/-): 0.1278 % / 0.5941 %
||T1||/||T2|| : 11.7271
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 6 | | 0.498305 |
| 1 1 | 2 2 | 7 | | -0.237260 |
| 5 5 | 1 1 | 15 | | 0.821456 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.021513 |
| 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | 0.021513 |
| 5 6 2 1 | 1 1 1 2 | 7 4 | (-) 721 | -0.020100 |
| 5 7 3 1 | 1 1 1 2 | 8 4 | (-) 848 | -0.020100 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9905
Printed all single excitations greater than 0.199277
Printed all double excitations greater than 0.016993
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.0585 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5503 %
Double Excitation Contribution (+/-): 0.3161 % / 1.1335 %
||T1||/||T2|| : 8.2451
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 6 | | 0.827847 |
| 1 1 | 2 2 | 7 | | 0.349896 |
| 5 5 | 1 1 | 15 | | -0.374577 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 1 2 | 15 6 | (-) 111 | 0.028182 |
| 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | -0.026093 |
| 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | -0.026093 |
| 1 6 5 2 | 1 1 1 1 | 19 13 | (-) 604 | -0.039270 |
| 1 7 5 3 | 1 1 1 1 | 19 16 | (-) 607 | -0.039270 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.198545
Printed all double excitations greater than 0.024080
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.5849 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4785 %
Double Excitation Contribution (+/-): 0.4218 % / 1.0998 %
||T1||/||T2|| : 8.0450
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 6 | | -0.225654 |
| 1 1 | 2 2 | 7 | | 0.710093 |
| 2 2 | 1 1 | 11 | | 0.376046 |
| 3 3 | 1 1 | 13 | | 0.376046 |
| 5 5 | 1 1 | 15 | | 0.373126 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.028599 |
| 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | 0.028599 |
| 1 6 5 2 | 2 1 1 1 | 20 13 | (-) 623 | -0.033270 |
| 1 7 5 3 | 2 1 1 1 | 20 16 | (-) 626 | -0.033270 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9905
Printed all single excitations greater than 0.198473
Printed all double excitations greater than 0.024670
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 844
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 0.6289125652 17.1135814462
2 0.9454224403 25.7262532635
3 1.1335240421 30.8447582203
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -107.996563103271924
@@ 2 2 -107.680053228182345
@@ 2 3 -107.491951626391739
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.1136 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1354 %
Double Excitation Contribution : 5.8646 %
||T1||/||T2|| : 4.0064
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 11 | | 0.960931 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.142121 |
| 5 5 2 1 | 2 6 1 1 | 8 6 | 434 | -0.049822 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.090918 |
| 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | 0.051528 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9783
Printed all single excitations greater than 0.194047
Printed all double excitations greater than 0.048434
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.7263 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4634 %
Double Excitation Contribution : 4.5366 %
||T1||/||T2|| : 4.5873
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 3 | | 0.972369 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 4 4 1 1 | 8 4 | 47 | -0.067372 |
| 6 5 5 5 | 2 2 1 1 | 12 16 | 207 | -0.045701 |
| 5 1 2 5 | 6 3 1 1 | 12 21 | 663 | 0.073097 |
| 2 1 5 5 | 2 3 1 1 | 15 21 | 666 | 0.076984 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9815
Printed all single excitations greater than 0.195411
Printed all double excitations greater than 0.042598
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.8448 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2062 %
Double Excitation Contribution : 3.7938 %
||T1||/||T2|| : 5.0358
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 5 | | 0.975167 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 3 1 2 | 2 8 | 93 | -0.046271 |
| 2 1 1 1 | 2 3 2 2 | 4 8 | 95 | 0.058200 |
| 1 1 2 1 | 4 2 1 2 | 8 7 | 86 | 0.062132 |
| 6 1 5 1 | 3 2 1 2 | 13 7 | 91 | -0.062613 |
| 6 5 5 5 | 1 2 1 1 | 11 16 | 206 | 0.051420 |
| 5 5 2 1 | 1 5 1 2 | 7 11 | 508 | 0.045035 |
| 8 5 3 1 | 1 6 1 1 | 13 6 | 439 | 0.051803 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9857
Printed all single excitations greater than 0.196170
Printed all double excitations greater than 0.038955
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1675
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 0.5262095904 14.3188913380
2 0.9178855949 24.9769375838
3 1.1077311364 30.1428975536
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.099266078121957
@@ 2 2 -107.707590073568028
@@ 2 3 -107.517744532084919
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.3189 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9584 %
Double Excitation Contribution (+/-): 0.1746 % / 0.8670 %
||T1||/||T2|| : 9.7471
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 11 | | 0.981150 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.025714 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.024795 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | -0.045532 |
| 5 5 2 1 | 5 6 1 1 | 11 6 | (-) 437 | 0.021715 |
| 2 5 5 1 | 1 6 1 1 | 14 6 | (-) 440 | 0.025086 |
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | -0.020520 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9836
Printed all single excitations greater than 0.198956
Printed all double excitations greater than 0.020412
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.9769 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7925 %
Double Excitation Contribution (+/-): 0.2231 % / 0.9844 %
||T1||/||T2|| : 9.0454
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 3 | | 0.983568 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 1 3 2 1 | 3 17 | (-) 211 | 0.022806 |
| 6 1 1 5 | 1 4 2 1 | 4 22 | (-) 670 | 0.022493 |
| 5 1 2 5 | 6 3 1 1 | 12 21 | (-) 663 | -0.037838 |
| 2 1 5 5 | 2 3 1 1 | 15 21 | (-) 666 | -0.037620 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.198789
Printed all double excitations greater than 0.021977
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.1429 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0817 %
Double Excitation Contribution (+/-): 0.1469 % / 0.7714 %
||T1||/||T2|| : 10.3874
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 5 | | 0.976511 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 3 1 2 | 2 8 | (-) 93 | 0.023874 |
| 2 1 1 1 | 2 3 2 2 | 4 8 | (-) 95 | -0.030434 |
| 1 1 2 1 | 4 2 1 2 | 8 7 | (-) 86 | -0.020021 |
| 6 1 5 1 | 3 2 1 2 | 13 7 | (-) 91 | 0.022925 |
| 6 5 5 5 | 1 2 1 1 | 11 16 | (-) 206 | 0.026440 |
| 8 5 3 1 | 1 6 1 1 | 13 6 | (-) 439 | 0.025006 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9784
Printed all single excitations greater than 0.199080
Printed all double excitations greater than 0.019165
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 844
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 0.6289125652 17.1135814462
2 0.9454224403 25.7262532635
3 1.1335240421 30.8447582203
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -107.996563103271924
@@ 3 2 -107.680053228182359
@@ 3 3 -107.491951626391739
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.1136 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1354 %
Double Excitation Contribution : 5.8646 %
||T1||/||T2|| : 4.0064
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 11 | | 0.960931 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.090918 |
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.142121 |
| 5 5 3 1 | 4 6 1 1 | 11 6 | 437 | -0.049822 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | 0.051528 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9783
Printed all single excitations greater than 0.194047
Printed all double excitations greater than 0.048434
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.7263 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4634 %
Double Excitation Contribution : 4.5366 %
||T1||/||T2|| : 4.5873
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 3 | | 0.972369 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 3 4 1 1 | 8 4 | 47 | -0.067372 |
| 7 5 5 5 | 2 2 1 1 | 12 16 | 207 | -0.045701 |
| 5 1 3 5 | 5 3 1 1 | 12 21 | 663 | 0.076984 |
| 3 1 5 5 | 2 3 1 1 | 15 21 | 666 | 0.073097 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9815
Printed all single excitations greater than 0.195411
Printed all double excitations greater than 0.042598
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.8448 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2062 %
Double Excitation Contribution : 3.7938 %
||T1||/||T2|| : 5.0358
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 6 | | 0.975167 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 4 1 2 | 2 9 | 106 | 0.062132 |
| 1 1 3 1 | 2 4 1 2 | 7 9 | 111 | -0.046271 |
| 1 1 3 1 | 4 4 1 2 | 9 9 | 113 | -0.062613 |
| 7 1 5 1 | 1 4 1 2 | 11 9 | 115 | 0.058200 |
| 7 5 5 5 | 1 2 1 1 | 11 16 | 206 | 0.051420 |
| 5 5 3 1 | 6 6 1 1 | 13 6 | 439 | 0.051803 |
| 3 5 5 1 | 2 6 1 2 | 15 12 | 531 | 0.045035 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9857
Printed all single excitations greater than 0.196170
Printed all double excitations greater than 0.038955
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1675
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 0.5262095904 14.3188913380
2 0.9178855949 24.9769375838
3 1.1077311364 30.1428975536
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.099266078121957
@@ 3 2 -107.707590073568028
@@ 3 3 -107.517744532084919
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.3189 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9584 %
Double Excitation Contribution (+/-): 0.1746 % / 0.8670 %
||T1||/||T2|| : 9.7471
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 11 | | 0.981150 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.045532 |
| 5 5 3 1 | 1 6 1 1 | 8 6 | (-) 434 | 0.021715 |
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.025714 |
| 3 5 5 1 | 1 6 1 1 | 14 6 | (-) 440 | 0.025086 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.024795 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.020520 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9836
Printed all single excitations greater than 0.198956
Printed all double excitations greater than 0.020412
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.9769 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7925 %
Double Excitation Contribution (+/-): 0.2231 % / 0.9844 %
||T1||/||T2|| : 9.0454
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 3 | | 0.983568 |
+-----------------------------------------------------------------------------+
| 4 5 2 5 | 1 3 1 1 | 5 17 | (-) 213 | 0.022806 |
| 7 1 1 5 | 1 4 2 1 | 4 22 | (-) 670 | 0.022493 |
| 5 1 3 5 | 5 3 1 1 | 12 21 | (-) 663 | -0.037620 |
| 3 1 5 5 | 2 3 1 1 | 15 21 | (-) 666 | -0.037838 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.198789
Printed all double excitations greater than 0.021977
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.1429 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0817 %
Double Excitation Contribution (+/-): 0.1469 % / 0.7714 %
||T1||/||T2|| : 10.3874
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 6 | | 0.976511 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 4 1 2 | 2 9 | (-) 106 | -0.020021 |
| 1 1 3 1 | 2 4 1 2 | 7 9 | (-) 111 | 0.023874 |
| 1 1 3 1 | 4 4 1 2 | 9 9 | (-) 113 | 0.022925 |
| 7 1 5 1 | 1 4 1 2 | 11 9 | (-) 115 | -0.030434 |
| 7 5 5 5 | 1 2 1 1 | 11 16 | (-) 206 | 0.026440 |
| 5 5 3 1 | 6 6 1 1 | 13 6 | (-) 439 | 0.025006 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9784
Printed all single excitations greater than 0.199080
Printed all double excitations greater than 0.019165
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 748
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 1.0984752404 29.8910318130
2 1.1014526084 29.9720501156
3 1.1137318265 30.3061846377
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -107.527000428025218
@@ 4 2 -107.524023060098116
@@ 4 3 -107.511743841974280
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 29.8910 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4088 %
Double Excitation Contribution : 3.5912 %
||T1||/||T2|| : 5.1813
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 | 5 | | 0.694273 |
| 3 2 | 1 1 | 3 | | 0.694273 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.018767 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.008721 |
| 3 2 1 1 | 1 1 2 1 | 3 1 | 3 | 0.008924 |
| 3 2 1 1 | 2 1 2 1 | 4 1 | 4 | 0.009168 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 14 | -0.008721 |
| 3 2 1 1 | 1 1 1 2 | 1 3 | 27 | 0.008924 |
| 3 2 1 1 | 2 1 2 2 | 4 3 | 30 | 0.010594 |
| 3 2 1 1 | 1 2 1 2 | 1 4 | 40 | 0.009168 |
| 3 2 1 1 | 1 2 2 2 | 3 4 | 42 | 0.010594 |
| 1 2 3 1 | 2 1 1 1 | 7 1 | 7 | -0.019534 |
| 1 2 3 1 | 5 1 1 1 | 10 1 | 10 | 0.015667 |
| 1 2 3 1 | 1 1 1 2 | 6 3 | 32 | -0.013791 |
| 1 2 3 1 | 2 1 1 2 | 7 3 | 33 | -0.008887 |
| 7 2 5 1 | 1 1 1 1 | 11 1 | 11 | 0.022201 |
| 7 2 5 1 | 2 1 1 1 | 12 1 | 12 | -0.011904 |
| 7 2 5 1 | 1 1 1 2 | 11 3 | 37 | 0.031827 |
| 7 2 5 1 | 2 1 1 2 | 12 3 | 38 | -0.011483 |
| 3 1 1 2 | 1 1 1 1 | 1 5 | 53 | 0.015667 |
| 3 1 1 2 | 1 3 2 1 | 3 7 | 81 | -0.013791 |
| 3 1 1 2 | 1 4 1 1 | 1 8 | 92 | 0.019534 |
| 3 1 1 2 | 1 4 2 1 | 3 8 | 94 | 0.008887 |
| 4 1 2 2 | 1 2 1 1 | 5 6 | 70 | -0.009950 |
| 4 1 2 2 | 1 3 1 1 | 5 7 | 83 | -0.011523 |
| 1 1 3 2 | 1 1 1 1 | 6 5 | 58 | -0.012904 |
| 1 1 3 2 | 1 2 1 1 | 6 6 | 71 | -0.011523 |
| 1 1 3 2 | 1 3 1 1 | 6 7 | 84 | -0.011189 |
| 1 1 3 2 | 2 3 1 1 | 7 7 | 85 | 0.008096 |
| 1 1 3 2 | 5 3 1 1 | 10 7 | 88 | -0.012904 |
| 1 1 3 2 | 1 4 1 1 | 6 8 | 97 | -0.008096 |
| 7 1 5 2 | 1 3 1 1 | 11 7 | 89 | -0.033353 |
| 3 6 1 5 | 1 1 1 1 | 1 11 | 131 | 0.022201 |
| 3 6 1 5 | 1 1 2 1 | 3 11 | 133 | 0.031827 |
| 3 6 1 5 | 1 2 1 1 | 1 12 | 144 | -0.011904 |
| 3 6 1 5 | 1 2 2 1 | 3 12 | 146 | -0.011483 |
| 1 6 3 5 | 1 1 1 1 | 6 11 | 136 | -0.033353 |
| 7 6 5 5 | 1 1 1 1 | 11 11 | 141 | 0.012178 |
| 4 1 1 1 | 1 2 1 2 | 1 7 | 212 | -0.012493 |
| 4 1 1 1 | 1 3 2 2 | 2 8 | 220 | -0.036974 |
| 4 1 1 1 | 1 4 1 2 | 1 9 | 226 | -0.009265 |
| 4 1 1 1 | 1 4 2 2 | 2 9 | 227 | -0.010264 |
| 3 1 2 1 | 2 2 1 2 | 4 7 | 215 | 0.019270 |
| 3 1 2 1 | 1 3 1 2 | 3 8 | 221 | -0.007857 |
| 3 1 2 1 | 2 3 1 2 | 4 8 | 222 | -0.035079 |
| 2 1 3 1 | 1 2 1 2 | 5 7 | 216 | -0.020857 |
| 2 1 3 1 | 2 2 1 2 | 6 7 | 217 | -0.007881 |
| 2 1 3 1 | 2 3 1 2 | 6 8 | 224 | 0.026036 |
| 8 1 5 1 | 1 1 1 2 | 7 6 | 211 | -0.009600 |
| 8 1 5 1 | 1 3 1 2 | 7 8 | 225 | -0.011117 |
| 2 2 3 2 | 1 2 1 1 | 5 12 | 251 | -0.009600 |
| 2 2 3 2 | 2 2 1 1 | 6 12 | 252 | 0.012493 |
| 4 3 1 3 | 1 1 2 1 | 2 13 | 255 | 0.019270 |
| 4 3 1 3 | 1 2 2 1 | 2 14 | 262 | -0.036974 |
| 3 3 2 3 | 1 1 1 1 | 3 13 | 256 | -0.020857 |
| 3 3 2 3 | 2 1 1 1 | 4 13 | 257 | 0.007881 |
| 3 3 2 3 | 1 2 1 1 | 3 14 | 263 | -0.007857 |
| 3 3 2 3 | 2 2 1 1 | 4 14 | 264 | 0.026036 |
| 2 3 3 3 | 1 2 1 1 | 5 14 | 265 | -0.011117 |
| 2 3 3 3 | 2 2 1 1 | 6 14 | 266 | -0.009265 |
| 8 3 5 3 | 1 1 1 1 | 7 13 | 260 | -0.035079 |
| 8 3 5 3 | 1 2 1 1 | 7 14 | 267 | 0.010264 |
| 7 6 1 1 | 1 1 2 2 | 4 4 | 358 | -0.014862 |
| 8 6 2 1 | 1 1 1 2 | 7 4 | 361 | 0.014306 |
| 5 6 3 1 | 1 1 1 2 | 8 4 | 362 | -0.013783 |
| 3 6 5 1 | 1 1 1 1 | 14 1 | 323 | 0.010432 |
| 3 6 5 1 | 1 1 1 2 | 14 4 | 368 | 0.032056 |
| 3 6 5 1 | 1 2 1 2 | 14 5 | 383 | -0.012418 |
| 7 5 1 2 | 1 2 2 1 | 4 8 | 418 | 0.014306 |
| 7 5 1 2 | 1 3 2 1 | 4 9 | 433 | -0.013783 |
| 3 5 5 2 | 1 2 1 1 | 14 8 | 428 | 0.012516 |
| 3 5 5 2 | 1 4 1 1 | 14 10 | 458 | -0.007688 |
| 3 5 5 2 | 1 5 1 1 | 14 11 | 473 | 0.008851 |
| 7 2 1 5 | 1 1 1 1 | 1 14 | 505 | 0.010432 |
| 7 2 1 5 | 1 1 2 1 | 4 14 | 508 | 0.032056 |
| 7 2 1 5 | 2 1 2 1 | 5 14 | 509 | -0.012418 |
| 8 2 2 5 | 1 1 1 1 | 7 14 | 511 | 0.012516 |
| 5 2 3 5 | 2 1 1 1 | 9 14 | 513 | -0.007688 |
| 5 2 3 5 | 3 1 1 1 | 10 14 | 514 | -0.008851 |
| 3 2 5 5 | 2 1 1 1 | 15 14 | 519 | 0.012653 |
| 3 2 5 5 | 1 2 1 1 | 14 15 | 533 | 0.012653 |
| 8 5 1 1 | 1 2 2 2 | 2 8 | 599 | 0.013711 |
| 8 5 1 1 | 1 4 1 2 | 1 10 | 616 | -0.026739 |
| 8 5 1 1 | 1 4 2 2 | 2 10 | 617 | 0.019747 |
| 7 5 2 1 | 1 2 1 2 | 3 8 | 600 | -0.011922 |
| 7 5 2 1 | 2 4 1 2 | 4 10 | 619 | -0.036066 |
| 7 5 2 1 | 3 4 1 2 | 5 10 | 620 | 0.024249 |
| 6 5 3 1 | 3 6 1 1 | 8 6 | 587 | 0.014371 |
| 6 5 3 1 | 1 1 1 2 | 6 7 | 594 | -0.016742 |
| 6 5 3 1 | 3 4 1 2 | 8 10 | 623 | 0.008584 |
| 4 5 5 1 | 1 6 1 1 | 9 6 | 588 | -0.009099 |
| 4 5 5 1 | 1 1 1 2 | 9 7 | 597 | -0.019655 |
| 4 5 5 1 | 1 6 1 2 | 9 12 | 642 | -0.008875 |
| 8 6 1 2 | 1 1 1 1 | 1 13 | 643 | 0.008312 |
| 7 6 2 2 | 3 2 1 1 | 5 14 | 656 | 0.014371 |
| 7 6 2 2 | 1 3 1 1 | 3 15 | 663 | -0.019655 |
| 6 6 3 2 | 1 2 1 1 | 6 14 | 657 | -0.009099 |
| 6 6 3 2 | 1 3 1 1 | 6 15 | 666 | -0.016742 |
| 6 6 3 2 | 3 3 1 1 | 8 15 | 668 | 0.013711 |
| 4 6 5 2 | 1 3 1 1 | 9 15 | 669 | -0.011922 |
| 8 7 1 3 | 1 3 1 1 | 1 18 | 688 | -0.026739 |
| 8 7 1 3 | 1 3 2 1 | 2 18 | 689 | 0.019747 |
| 7 7 2 3 | 3 3 1 1 | 5 18 | 692 | 0.008584 |
| 6 7 3 3 | 2 2 1 1 | 7 17 | 685 | -0.036066 |
| 6 7 3 3 | 3 2 1 1 | 8 17 | 686 | 0.024249 |
| 7 1 2 5 | 1 2 1 1 | 3 20 | 708 | -0.008875 |
| 7 1 2 5 | 2 2 1 1 | 4 20 | 709 | 0.008312 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9984
Printed all single excitations greater than 0.196376
Printed all double excitations greater than 0.007580
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 29.9721 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4540 %
Double Excitation Contribution : 3.5460 %
||T1||/||T2|| : 5.2154
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 | 5 | | -0.694451 |
| 3 2 | 1 1 | 3 | | 0.694451 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.008641 |
| 3 2 1 1 | 2 1 2 1 | 4 1 | 4 | 0.009405 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 14 | 0.008641 |
| 3 2 1 1 | 2 1 2 2 | 4 3 | 30 | 0.011168 |
| 3 2 1 1 | 1 2 1 2 | 1 4 | 40 | -0.009405 |
| 3 2 1 1 | 1 2 2 2 | 3 4 | 42 | -0.011168 |
| 1 2 3 1 | 2 1 1 1 | 7 1 | 7 | -0.020086 |
| 1 2 3 1 | 5 1 1 1 | 10 1 | 10 | 0.020086 |
| 1 2 3 1 | 1 1 1 2 | 6 3 | 32 | -0.013374 |
| 1 2 3 1 | 2 1 1 2 | 7 3 | 33 | -0.008908 |
| 1 2 3 1 | 5 1 1 2 | 10 3 | 36 | 0.008908 |
| 7 2 5 1 | 1 1 1 1 | 11 1 | 11 | 0.024637 |
| 7 2 5 1 | 2 1 1 1 | 12 1 | 12 | -0.013076 |
| 7 2 5 1 | 1 1 1 2 | 11 3 | 37 | 0.037260 |
| 7 2 5 1 | 2 1 1 2 | 12 3 | 38 | -0.012726 |
| 3 1 1 2 | 1 1 1 1 | 1 5 | 53 | -0.020086 |
| 3 1 1 2 | 1 1 2 1 | 3 5 | 55 | -0.008908 |
| 3 1 1 2 | 1 3 2 1 | 3 7 | 81 | 0.013374 |
| 3 1 1 2 | 1 4 1 1 | 1 8 | 92 | -0.020086 |
| 3 1 1 2 | 1 4 2 1 | 3 8 | 94 | -0.008908 |
| 1 1 3 2 | 1 1 1 1 | 6 5 | 58 | -0.014055 |
| 1 1 3 2 | 2 3 1 1 | 7 7 | 85 | -0.014055 |
| 1 1 3 2 | 5 3 1 1 | 10 7 | 88 | 0.014055 |
| 1 1 3 2 | 1 4 1 1 | 6 8 | 97 | -0.014055 |
| 7 1 5 2 | 1 3 1 1 | 11 7 | 89 | 0.033912 |
| 3 6 1 5 | 1 1 1 1 | 1 11 | 131 | -0.024637 |
| 3 6 1 5 | 1 1 2 1 | 3 11 | 133 | -0.037260 |
| 3 6 1 5 | 1 2 1 1 | 1 12 | 144 | 0.013076 |
| 3 6 1 5 | 1 2 2 1 | 3 12 | 146 | 0.012726 |
| 1 6 3 5 | 1 1 1 1 | 6 11 | 136 | -0.033912 |
| 4 1 1 1 | 1 2 1 2 | 1 7 | 212 | -0.012742 |
| 4 1 1 1 | 1 3 2 2 | 2 8 | 220 | -0.032107 |
| 4 1 1 1 | 1 4 1 2 | 1 9 | 226 | -0.009576 |
| 4 1 1 1 | 1 4 2 2 | 2 9 | 227 | -0.010507 |
| 3 1 2 1 | 2 2 1 1 | 4 2 | 180 | -0.012742 |
| 3 1 2 1 | 1 5 1 1 | 3 5 | 200 | -0.008184 |
| 3 1 2 1 | 2 2 1 2 | 4 7 | 215 | 0.019856 |
| 3 1 2 1 | 1 3 1 2 | 3 8 | 221 | -0.007959 |
| 3 1 2 1 | 2 3 1 2 | 4 8 | 222 | -0.032107 |
| 2 1 3 1 | 2 2 1 1 | 6 2 | 182 | 0.012742 |
| 2 1 3 1 | 1 5 1 1 | 5 5 | 202 | 0.008184 |
| 2 1 3 1 | 1 2 1 2 | 5 7 | 216 | -0.020763 |
| 2 1 3 1 | 2 2 1 2 | 6 7 | 217 | -0.008184 |
| 2 1 3 1 | 2 3 1 2 | 6 8 | 224 | 0.026493 |
| 8 1 5 1 | 1 1 1 2 | 7 6 | 211 | -0.008624 |
| 8 1 5 1 | 1 3 1 2 | 7 8 | 225 | -0.010904 |
| 2 2 3 2 | 1 2 1 1 | 5 12 | 251 | 0.008624 |
| 2 2 3 2 | 2 2 1 1 | 6 12 | 252 | -0.012742 |
| 4 3 1 3 | 1 1 2 1 | 2 13 | 255 | -0.019856 |
| 4 3 1 3 | 1 2 2 1 | 2 14 | 262 | 0.032107 |
| 3 3 2 3 | 1 1 1 1 | 3 13 | 256 | 0.020763 |
| 3 3 2 3 | 2 1 1 1 | 4 13 | 257 | -0.008184 |
| 3 3 2 3 | 1 2 1 1 | 3 14 | 263 | 0.007959 |
| 3 3 2 3 | 2 2 1 1 | 4 14 | 264 | -0.026493 |
| 2 3 3 3 | 1 2 1 1 | 5 14 | 265 | 0.010904 |
| 2 3 3 3 | 2 2 1 1 | 6 14 | 266 | 0.009576 |
| 8 3 5 3 | 1 1 1 1 | 7 13 | 260 | 0.032107 |
| 8 3 5 3 | 1 2 1 1 | 7 14 | 267 | -0.010507 |
| 2 5 3 5 | 1 5 1 1 | 5 19 | 300 | -0.010507 |
| 8 5 5 5 | 1 5 1 1 | 7 19 | 302 | 0.010507 |
| 8 6 2 1 | 1 1 1 2 | 7 4 | 361 | 0.013809 |
| 5 6 3 1 | 1 1 1 2 | 8 4 | 362 | -0.013648 |
| 3 6 5 1 | 1 1 1 1 | 14 1 | 323 | -0.012057 |
| 3 6 5 1 | 1 2 1 1 | 14 2 | 338 | 0.008171 |
| 3 6 5 1 | 1 1 1 2 | 14 4 | 368 | -0.036767 |
| 3 6 5 1 | 1 2 1 2 | 14 5 | 383 | 0.014116 |
| 7 5 1 2 | 1 2 2 1 | 4 8 | 418 | -0.013809 |
| 7 5 1 2 | 1 3 2 1 | 4 9 | 433 | 0.013648 |
| 3 5 5 2 | 1 1 1 1 | 14 7 | 413 | -0.009023 |
| 3 5 5 2 | 1 2 1 1 | 14 8 | 428 | -0.012330 |
| 3 5 5 2 | 1 4 1 1 | 14 10 | 458 | 0.007771 |
| 3 5 5 2 | 1 5 1 1 | 14 11 | 473 | -0.009023 |
| 7 2 1 5 | 1 1 1 1 | 1 14 | 505 | 0.012057 |
| 7 2 1 5 | 2 1 1 1 | 2 14 | 506 | -0.008171 |
| 7 2 1 5 | 1 1 2 1 | 4 14 | 508 | 0.036767 |
| 7 2 1 5 | 2 1 2 1 | 5 14 | 509 | -0.014116 |
| 8 2 2 5 | 1 1 1 1 | 7 14 | 511 | 0.012330 |
| 5 2 3 5 | 2 1 1 1 | 9 14 | 513 | -0.007771 |
| 5 2 3 5 | 3 1 1 1 | 10 14 | 514 | -0.009023 |
| 5 2 3 5 | 6 1 1 1 | 13 14 | 517 | 0.009023 |
| 3 2 5 5 | 2 1 1 1 | 15 14 | 519 | 0.013571 |
| 3 2 5 5 | 1 2 1 1 | 14 15 | 533 | -0.013571 |
| 8 5 1 1 | 1 2 2 2 | 2 8 | 599 | 0.013023 |
| 8 5 1 1 | 1 4 1 2 | 1 10 | 616 | -0.026952 |
| 8 5 1 1 | 1 4 2 2 | 2 10 | 617 | 0.018713 |
| 7 5 2 1 | 1 2 1 2 | 3 8 | 600 | -0.014959 |
| 7 5 2 1 | 2 4 1 2 | 4 10 | 619 | -0.030625 |
| 7 5 2 1 | 3 4 1 2 | 5 10 | 620 | 0.018713 |
| 6 5 3 1 | 3 6 1 1 | 8 6 | 587 | 0.015922 |
| 6 5 3 1 | 1 1 1 2 | 6 7 | 594 | -0.014839 |
| 6 5 3 1 | 3 4 1 2 | 8 10 | 623 | 0.009831 |
| 4 5 5 1 | 1 6 1 1 | 9 6 | 588 | -0.010038 |
| 4 5 5 1 | 1 1 1 2 | 9 7 | 597 | -0.011167 |
| 7 6 2 2 | 3 2 1 1 | 5 14 | 656 | -0.015922 |
| 7 6 2 2 | 1 3 1 1 | 3 15 | 663 | 0.011167 |
| 6 6 3 2 | 1 2 1 1 | 6 14 | 657 | 0.010038 |
| 6 6 3 2 | 1 3 1 1 | 6 15 | 666 | 0.014839 |
| 6 6 3 2 | 3 3 1 1 | 8 15 | 668 | -0.013023 |
| 4 6 5 2 | 1 3 1 1 | 9 15 | 669 | 0.014959 |
| 8 7 1 3 | 1 3 1 1 | 1 18 | 688 | 0.026952 |
| 8 7 1 3 | 1 3 2 1 | 2 18 | 689 | -0.018713 |
| 7 7 2 3 | 3 3 1 1 | 5 18 | 692 | -0.009831 |
| 6 7 3 3 | 2 2 1 1 | 7 17 | 685 | 0.030625 |
| 6 7 3 3 | 3 2 1 1 | 8 17 | 686 | -0.018713 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9984
Printed all single excitations greater than 0.196422
Printed all double excitations greater than 0.007532
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.3062 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5796 %
Double Excitation Contribution : 99.4204 %
||T1||/||T2|| : 0.0764
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 | 5 | | 0.020228 |
| 3 2 | 1 1 | 3 | | 0.020228 |
| 4 1 | 1 2 | 2 | | -0.059556 |
| 8 5 | 1 1 | 7 | | 0.037762 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 1 1 | 11 11 | 141 | -0.602644 |
| 7 6 1 1 | 1 1 2 2 | 4 4 | 358 | 0.755954 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9698
Printed all single excitations greater than 0.015226
Printed all double excitations greater than 0.199420
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1489
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 1.0757582843 29.2728719916
2 1.0852689729 29.5316709938
3 1.1023706864 29.9970322905
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -107.549717384157717
@@ 4 2 -107.540206695533413
@@ 4 3 -107.523104982036287
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 29.2729 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0869 %
Double Excitation Contribution (+/-): 0.1291 % / 0.7839 %
||T1||/||T2|| : 10.4173
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 | 5 | | 0.703818 |
| 3 2 | 1 1 | 3 | | 0.703818 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.004291 |
| 3 2 1 1 | 2 1 2 1 | 4 1 | (-) 4 | -0.004722 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 14 | -0.004291 |
| 3 2 1 1 | 2 1 2 2 | 4 3 | (-) 30 | -0.005337 |
| 3 2 1 1 | 1 2 1 2 | 1 4 | (-) 40 | 0.004722 |
| 3 2 1 1 | 1 2 2 2 | 3 4 | (-) 42 | 0.005337 |
| 4 2 2 1 | 1 1 1 2 | 5 3 | (-) 31 | -0.006254 |
| 1 2 3 1 | 2 1 1 1 | 7 1 | (-) 7 | 0.007673 |
| 1 2 3 1 | 5 1 1 1 | 10 1 | (+) 10 | 0.005266 |
| 1 2 3 1 | 5 1 1 1 | 10 1 | (-) 10 | -0.010293 |
| 1 2 3 1 | 1 1 1 2 | 6 3 | (-) 32 | -0.005637 |
| 1 2 3 1 | 5 1 1 2 | 10 3 | (-) 36 | -0.004634 |
| 7 2 5 1 | 1 1 1 1 | 11 1 | (+) 11 | 0.006058 |
| 7 2 5 1 | 1 1 1 1 | 11 1 | (-) 11 | -0.011441 |
| 7 2 5 1 | 2 1 1 1 | 12 1 | (-) 12 | 0.006336 |
| 7 2 5 1 | 1 1 1 2 | 11 3 | (-) 37 | -0.016730 |
| 7 2 5 1 | 2 1 1 2 | 12 3 | (-) 38 | 0.005940 |
| 3 1 1 2 | 1 1 1 1 | 1 5 | (+) 53 | 0.005266 |
| 3 1 1 2 | 1 1 1 1 | 1 5 | (-) 53 | 0.010293 |
| 3 1 1 2 | 1 1 2 1 | 3 5 | (-) 55 | 0.004634 |
| 3 1 1 2 | 1 2 2 1 | 3 6 | (-) 68 | 0.006254 |
| 3 1 1 2 | 1 3 2 1 | 3 7 | (-) 81 | 0.005637 |
| 3 1 1 2 | 1 4 1 1 | 1 8 | (-) 92 | 0.007673 |
| 1 1 3 2 | 1 1 1 1 | 6 5 | (-) 58 | -0.003969 |
| 1 1 3 2 | 2 3 1 1 | 7 7 | (-) 85 | -0.006897 |
| 1 1 3 2 | 5 3 1 1 | 10 7 | (-) 88 | 0.003969 |
| 1 1 3 2 | 1 4 1 1 | 6 8 | (+) 97 | -0.008080 |
| 1 1 3 2 | 1 4 1 1 | 6 8 | (-) 97 | -0.006897 |
| 7 1 5 2 | 1 2 1 1 | 11 6 | (+) 76 | -0.007961 |
| 7 1 5 2 | 1 3 1 1 | 11 7 | (+) 89 | -0.009375 |
| 7 1 5 2 | 1 3 1 1 | 11 7 | (-) 89 | 0.017154 |
| 3 6 1 5 | 1 1 1 1 | 1 11 | (+) 131 | 0.006058 |
| 3 6 1 5 | 1 1 1 1 | 1 11 | (-) 131 | 0.011441 |
| 3 6 1 5 | 1 1 2 1 | 3 11 | (-) 133 | 0.016730 |
| 3 6 1 5 | 1 2 1 1 | 1 12 | (-) 144 | -0.006336 |
| 3 6 1 5 | 1 2 2 1 | 3 12 | (-) 146 | -0.005940 |
| 4 6 2 5 | 1 1 1 1 | 5 11 | (+) 135 | -0.007961 |
| 1 6 3 5 | 1 1 1 1 | 6 11 | (+) 136 | -0.009375 |
| 1 6 3 5 | 1 1 1 1 | 6 11 | (-) 136 | -0.017154 |
| 4 1 1 1 | 1 2 1 2 | 1 7 | (-) 212 | 0.006520 |
| 4 1 1 1 | 1 3 2 2 | 2 8 | (-) 220 | 0.014399 |
| 4 1 1 1 | 1 4 1 2 | 1 9 | (-) 226 | 0.004780 |
| 4 1 1 1 | 1 4 2 2 | 2 9 | (-) 227 | 0.005228 |
| 3 1 2 1 | 2 2 1 2 | 4 7 | (+) 215 | 0.008447 |
| 3 1 2 1 | 2 2 1 2 | 4 7 | (-) 215 | -0.010160 |
| 3 1 2 1 | 1 3 1 2 | 3 8 | (-) 221 | 0.004576 |
| 3 1 2 1 | 2 3 1 2 | 4 8 | (-) 222 | 0.013267 |
| 2 1 3 1 | 2 1 1 2 | 6 6 | (+) 210 | -0.005482 |
| 2 1 3 1 | 1 2 1 2 | 5 7 | (+) 216 | -0.003882 |
| 2 1 3 1 | 1 2 1 2 | 5 7 | (-) 216 | 0.010815 |
| 2 1 3 1 | 2 2 1 2 | 6 7 | (-) 217 | 0.004095 |
| 2 1 3 1 | 2 3 1 2 | 6 8 | (+) 224 | 0.007346 |
| 2 1 3 1 | 2 3 1 2 | 6 8 | (-) 224 | -0.013536 |
| 8 1 5 1 | 1 1 1 2 | 7 6 | (-) 211 | 0.004635 |
| 8 1 5 1 | 1 3 1 2 | 7 8 | (+) 225 | -0.003944 |
| 8 1 5 1 | 1 3 1 2 | 7 8 | (-) 225 | 0.005813 |
| 3 2 2 2 | 2 2 1 1 | 4 12 | (+) 250 | -0.005482 |
| 2 2 3 2 | 1 2 1 1 | 5 12 | (-) 251 | 0.004635 |
| 2 2 3 2 | 2 2 1 1 | 6 12 | (-) 252 | -0.006520 |
| 4 3 1 3 | 1 1 2 1 | 2 13 | (+) 255 | 0.008447 |
| 4 3 1 3 | 1 1 2 1 | 2 13 | (-) 255 | -0.010160 |
| 4 3 1 3 | 1 2 2 1 | 2 14 | (-) 262 | 0.014399 |
| 3 3 2 3 | 1 1 1 1 | 3 13 | (+) 256 | -0.003882 |
| 3 3 2 3 | 1 1 1 1 | 3 13 | (-) 256 | 0.010815 |
| 3 3 2 3 | 2 1 1 1 | 4 13 | (-) 257 | -0.004095 |
| 3 3 2 3 | 1 2 1 1 | 3 14 | (-) 263 | 0.004576 |
| 3 3 2 3 | 2 2 1 1 | 4 14 | (+) 264 | 0.007346 |
| 3 3 2 3 | 2 2 1 1 | 4 14 | (-) 264 | -0.013536 |
| 2 3 3 3 | 1 2 1 1 | 5 14 | (+) 265 | -0.003944 |
| 2 3 3 3 | 1 2 1 1 | 5 14 | (-) 265 | 0.005813 |
| 2 3 3 3 | 2 2 1 1 | 6 14 | (-) 266 | 0.004780 |
| 8 3 5 3 | 1 1 1 1 | 7 13 | (-) 260 | 0.013267 |
| 8 3 5 3 | 1 2 1 1 | 7 14 | (-) 267 | -0.005228 |
| 8 6 2 1 | 1 1 1 2 | 7 4 | (-) 361 | 0.007689 |
| 5 6 3 1 | 1 1 1 2 | 8 4 | (-) 362 | -0.006870 |
| 3 6 5 1 | 1 1 1 1 | 14 1 | (-) 323 | 0.005854 |
| 3 6 5 1 | 1 2 1 1 | 14 2 | (-) 338 | -0.003949 |
| 3 6 5 1 | 1 1 1 2 | 14 4 | (-) 368 | 0.017442 |
| 3 6 5 1 | 1 2 1 2 | 14 5 | (-) 383 | -0.006723 |
| 7 5 1 2 | 1 2 2 1 | 4 8 | (-) 418 | -0.007689 |
| 7 5 1 2 | 1 3 2 1 | 4 9 | (-) 433 | 0.006870 |
| 3 5 5 2 | 1 1 1 1 | 14 7 | (-) 413 | 0.004574 |
| 3 5 5 2 | 1 2 1 1 | 14 8 | (-) 428 | 0.004517 |
| 3 5 5 2 | 1 4 1 1 | 14 10 | (-) 458 | -0.004321 |
| 7 2 1 5 | 1 1 1 1 | 1 14 | (-) 505 | -0.005854 |
| 7 2 1 5 | 2 1 1 1 | 2 14 | (-) 506 | 0.003949 |
| 7 2 1 5 | 1 1 2 1 | 4 14 | (-) 508 | -0.017442 |
| 7 2 1 5 | 2 1 2 1 | 5 14 | (-) 509 | 0.006723 |
| 8 2 2 5 | 1 1 1 1 | 7 14 | (-) 511 | -0.004517 |
| 5 2 3 5 | 2 1 1 1 | 9 14 | (-) 513 | 0.004321 |
| 5 2 3 5 | 6 1 1 1 | 13 14 | (-) 517 | -0.004574 |
| 3 2 5 5 | 2 1 1 1 | 15 14 | (-) 519 | -0.006515 |
| 3 2 5 5 | 1 2 1 1 | 14 15 | (-) 533 | 0.006515 |
| 8 5 1 1 | 1 2 2 2 | 2 8 | (-) 599 | -0.007188 |
| 8 5 1 1 | 1 4 1 2 | 1 10 | (-) 616 | 0.010702 |
| 8 5 1 1 | 1 4 2 2 | 2 10 | (-) 617 | -0.006351 |
| 7 5 2 1 | 1 2 1 2 | 3 8 | (-) 600 | 0.008244 |
| 7 5 2 1 | 2 4 1 2 | 4 10 | (-) 619 | 0.016398 |
| 7 5 2 1 | 3 4 1 2 | 5 10 | (-) 620 | -0.009424 |
| 6 5 3 1 | 3 6 1 1 | 8 6 | (-) 587 | -0.008844 |
| 6 5 3 1 | 3 4 1 2 | 8 10 | (-) 623 | -0.004834 |
| 4 5 5 1 | 1 6 1 1 | 9 6 | (-) 588 | 0.005443 |
| 4 5 5 1 | 1 1 1 2 | 9 7 | (+) 597 | 0.008308 |
| 4 5 5 1 | 1 1 1 2 | 9 7 | (-) 597 | 0.005764 |
| 4 5 5 1 | 1 2 1 2 | 9 8 | (-) 606 | -0.003851 |
| 4 5 5 1 | 1 6 1 2 | 9 12 | (-) 642 | 0.003968 |
| 7 6 2 2 | 3 2 1 1 | 5 14 | (-) 656 | -0.008844 |
| 7 6 2 2 | 1 3 1 1 | 3 15 | (-) 663 | 0.005764 |
| 6 6 3 2 | 1 2 1 1 | 6 14 | (-) 657 | 0.005443 |
| 6 6 3 2 | 3 3 1 1 | 8 15 | (-) 668 | -0.007188 |
| 4 6 5 2 | 1 3 1 1 | 9 15 | (-) 669 | 0.008244 |
| 8 7 1 3 | 1 3 1 1 | 1 18 | (-) 688 | 0.010702 |
| 8 7 1 3 | 1 3 2 1 | 2 18 | (-) 689 | -0.006351 |
| 7 7 2 3 | 3 3 1 1 | 5 18 | (-) 692 | -0.004834 |
| 6 7 3 3 | 1 1 1 1 | 6 16 | (-) 675 | -0.003851 |
| 6 7 3 3 | 2 2 1 1 | 7 17 | (+) 685 | -0.008308 |
| 6 7 3 3 | 2 2 1 1 | 7 17 | (-) 685 | 0.016398 |
| 6 7 3 3 | 3 2 1 1 | 8 17 | (-) 686 | -0.009424 |
| 7 1 2 5 | 1 2 1 1 | 3 20 | (-) 708 | 0.003968 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9994
Printed all single excitations greater than 0.199085
Printed all double excitations greater than 0.003822
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 29.5317 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4973 %
Double Excitation Contribution (+/-): 0.6661 % / 98.8366 %
||T1||/||T2|| : 0.0707
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 | 5 | | 0.049858 |
| 3 2 | 1 1 | 3 | | -0.049858 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 1 1 | 11 11 | (-) 141 | -0.595471 |
| 7 6 1 1 | 1 1 2 2 | 4 4 | (-) 358 | 0.756320 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9652
Printed all single excitations greater than 0.014104
Printed all double excitations greater than 0.199502
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.9970 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9262 %
Double Excitation Contribution (+/-): 0.1413 % / 0.9324 %
||T1||/||T2|| : 9.5985
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 | 5 | | -0.703296 |
| 3 2 | 1 1 | 3 | | 0.703296 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.009789 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.004431 |
| 3 2 1 1 | 1 1 2 1 | 3 1 | (-) 3 | -0.004927 |
| 3 2 1 1 | 2 1 2 1 | 4 1 | (-) 4 | -0.004856 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 14 | 0.004431 |
| 3 2 1 1 | 1 1 1 2 | 1 3 | (+) 27 | -0.006465 |
| 3 2 1 1 | 1 1 1 2 | 1 3 | (-) 27 | -0.004927 |
| 3 2 1 1 | 2 1 2 2 | 4 3 | (-) 30 | -0.005473 |
| 3 2 1 1 | 1 2 1 2 | 1 4 | (-) 40 | -0.004856 |
| 3 2 1 1 | 1 2 2 2 | 3 4 | (-) 42 | -0.005473 |
| 4 2 2 1 | 1 1 1 2 | 5 3 | (-) 31 | -0.006614 |
| 1 2 3 1 | 2 1 1 1 | 7 1 | (-) 7 | 0.007997 |
| 1 2 3 1 | 5 1 1 1 | 10 1 | (-) 10 | -0.007997 |
| 1 2 3 1 | 1 1 1 2 | 6 3 | (-) 32 | -0.005986 |
| 7 2 5 1 | 1 1 1 1 | 11 1 | (+) 11 | 0.006968 |
| 7 2 5 1 | 1 1 1 1 | 11 1 | (-) 11 | -0.012769 |
| 7 2 5 1 | 2 1 1 1 | 12 1 | (-) 12 | 0.006500 |
| 7 2 5 1 | 1 1 1 2 | 11 3 | (-) 37 | -0.017298 |
| 7 2 5 1 | 2 1 1 2 | 12 3 | (-) 38 | 0.005875 |
| 3 1 1 2 | 1 1 1 1 | 1 5 | (-) 53 | -0.007997 |
| 3 1 1 2 | 1 2 2 1 | 3 6 | (-) 68 | -0.006614 |
| 3 1 1 2 | 1 3 2 1 | 3 7 | (-) 81 | -0.005986 |
| 3 1 1 2 | 1 4 1 1 | 1 8 | (-) 92 | -0.007997 |
| 4 1 2 2 | 1 2 1 1 | 5 6 | (-) 70 | -0.005401 |
| 4 1 2 2 | 1 3 1 1 | 5 7 | (+) 83 | 0.005026 |
| 4 1 2 2 | 1 3 1 1 | 5 7 | (-) 83 | -0.006235 |
| 1 1 3 2 | 1 1 1 1 | 6 5 | (-) 58 | -0.004576 |
| 1 1 3 2 | 1 2 1 1 | 6 6 | (-) 71 | -0.006235 |
| 1 1 3 2 | 1 3 1 1 | 6 7 | (-) 84 | -0.005871 |
| 1 1 3 2 | 2 3 1 1 | 7 7 | (-) 85 | 0.004576 |
| 1 1 3 2 | 5 3 1 1 | 10 7 | (-) 88 | -0.004576 |
| 1 1 3 2 | 1 4 1 1 | 6 8 | (-) 97 | -0.004576 |
| 7 1 5 2 | 1 2 1 1 | 11 6 | (+) 76 | 0.008483 |
| 7 1 5 2 | 1 3 1 1 | 11 7 | (+) 89 | 0.011163 |
| 7 1 5 2 | 1 3 1 1 | 11 7 | (-) 89 | -0.018182 |
| 3 6 1 5 | 1 1 1 1 | 1 11 | (+) 131 | -0.006968 |
| 3 6 1 5 | 1 1 1 1 | 1 11 | (-) 131 | -0.012769 |
| 3 6 1 5 | 1 1 2 1 | 3 11 | (-) 133 | -0.017298 |
| 3 6 1 5 | 1 2 1 1 | 1 12 | (-) 144 | 0.006500 |
| 3 6 1 5 | 1 2 2 1 | 3 12 | (-) 146 | 0.005875 |
| 4 6 2 5 | 1 1 1 1 | 5 11 | (+) 135 | -0.008483 |
| 1 6 3 5 | 1 1 1 1 | 6 11 | (+) 136 | -0.011163 |
| 1 6 3 5 | 1 1 1 1 | 6 11 | (-) 136 | -0.018182 |
| 7 6 5 5 | 1 1 1 1 | 11 11 | (-) 141 | -0.012392 |
| 4 1 1 1 | 1 2 1 2 | 1 7 | (-) 212 | 0.006533 |
| 4 1 1 1 | 1 3 2 2 | 2 8 | (-) 220 | 0.016768 |
| 4 1 1 1 | 1 4 1 2 | 1 9 | (-) 226 | 0.004858 |
| 4 1 1 1 | 1 4 2 2 | 2 9 | (-) 227 | 0.005313 |
| 3 1 2 1 | 2 2 1 1 | 4 2 | (-) 180 | -0.006533 |
| 3 1 2 1 | 2 2 1 2 | 4 7 | (+) 215 | 0.008155 |
| 3 1 2 1 | 2 2 1 2 | 4 7 | (-) 215 | -0.009997 |
| 3 1 2 1 | 1 3 1 2 | 3 8 | (-) 221 | 0.004605 |
| 3 1 2 1 | 2 3 1 2 | 4 8 | (-) 222 | 0.014640 |
| 2 1 3 1 | 2 2 1 1 | 6 2 | (-) 182 | 0.006533 |
| 2 1 3 1 | 2 1 1 2 | 6 6 | (+) 210 | -0.005635 |
| 2 1 3 1 | 1 2 1 2 | 5 7 | (-) 216 | 0.010778 |
| 2 1 3 1 | 2 3 1 2 | 6 8 | (+) 224 | 0.006993 |
| 2 1 3 1 | 2 3 1 2 | 6 8 | (-) 224 | -0.013521 |
| 8 1 5 1 | 1 1 1 2 | 7 6 | (-) 211 | 0.005104 |
| 8 1 5 1 | 1 3 1 2 | 7 8 | (-) 225 | 0.005722 |
| 3 2 2 2 | 2 2 1 1 | 4 12 | (+) 250 | 0.005635 |
| 2 2 3 2 | 1 2 1 1 | 5 12 | (-) 251 | -0.005104 |
| 2 2 3 2 | 2 2 1 1 | 6 12 | (-) 252 | 0.006533 |
| 4 3 1 3 | 1 1 2 1 | 2 13 | (+) 255 | -0.008155 |
| 4 3 1 3 | 1 1 2 1 | 2 13 | (-) 255 | 0.009997 |
| 4 3 1 3 | 1 2 2 1 | 2 14 | (-) 262 | -0.016768 |
| 3 3 2 3 | 1 1 1 1 | 3 13 | (-) 256 | -0.010778 |
| 3 3 2 3 | 1 2 1 1 | 3 14 | (-) 263 | -0.004605 |
| 3 3 2 3 | 2 2 1 1 | 4 14 | (+) 264 | -0.006993 |
| 3 3 2 3 | 2 2 1 1 | 4 14 | (-) 264 | 0.013521 |
| 2 3 3 3 | 1 2 1 1 | 5 14 | (-) 265 | -0.005722 |
| 2 3 3 3 | 2 2 1 1 | 6 14 | (-) 266 | -0.004858 |
| 8 3 5 3 | 1 1 1 1 | 7 13 | (-) 260 | -0.014640 |
| 8 3 5 3 | 1 2 1 1 | 7 14 | (-) 267 | 0.005313 |
| 2 5 3 5 | 1 5 1 1 | 5 19 | (-) 300 | -0.005313 |
| 8 5 5 5 | 1 5 1 1 | 7 19 | (-) 302 | 0.005313 |
| 7 6 1 1 | 1 1 2 2 | 4 4 | (-) 358 | 0.013149 |
| 7 6 1 1 | 2 1 2 2 | 5 4 | (-) 359 | -0.004451 |
| 7 6 1 1 | 1 2 2 2 | 4 5 | (-) 373 | -0.004451 |
| 8 6 2 1 | 1 1 1 2 | 7 4 | (-) 361 | 0.007805 |
| 5 6 3 1 | 1 1 1 2 | 8 4 | (-) 362 | -0.007070 |
| 3 6 5 1 | 1 1 1 1 | 14 1 | (-) 323 | -0.005405 |
| 3 6 5 1 | 1 1 1 2 | 14 4 | (-) 368 | -0.017692 |
| 3 6 5 1 | 1 2 1 2 | 14 5 | (-) 383 | 0.006617 |
| 7 5 1 2 | 1 2 2 1 | 4 8 | (-) 418 | 0.007805 |
| 7 5 1 2 | 1 3 2 1 | 4 9 | (-) 433 | -0.007070 |
| 3 5 5 2 | 1 2 1 1 | 14 8 | (-) 428 | -0.004648 |
| 3 5 5 2 | 1 4 1 1 | 14 10 | (-) 458 | 0.004420 |
| 7 2 1 5 | 1 1 1 1 | 1 14 | (-) 505 | -0.005405 |
| 7 2 1 5 | 1 1 2 1 | 4 14 | (-) 508 | -0.017692 |
| 7 2 1 5 | 2 1 2 1 | 5 14 | (-) 509 | 0.006617 |
| 8 2 2 5 | 1 1 1 1 | 7 14 | (-) 511 | -0.004648 |
| 5 2 3 5 | 2 1 1 1 | 9 14 | (-) 513 | 0.004420 |
| 3 2 5 5 | 2 1 1 1 | 15 14 | (-) 519 | -0.006739 |
| 3 2 5 5 | 1 2 1 1 | 14 15 | (-) 533 | -0.006739 |
| 8 5 1 1 | 1 2 2 2 | 2 8 | (-) 599 | -0.007589 |
| 8 5 1 1 | 1 4 1 2 | 1 10 | (-) 616 | 0.010268 |
| 8 5 1 1 | 1 4 2 2 | 2 10 | (-) 617 | -0.006612 |
| 7 5 2 1 | 1 2 1 2 | 3 8 | (-) 600 | 0.006909 |
| 7 5 2 1 | 2 4 1 2 | 4 10 | (-) 619 | 0.018858 |
| 7 5 2 1 | 3 4 1 2 | 5 10 | (-) 620 | -0.012047 |
| 6 5 3 1 | 3 6 1 1 | 8 6 | (-) 587 | -0.008051 |
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.004232 |
| 4 5 5 1 | 1 6 1 1 | 9 6 | (-) 588 | 0.005102 |
| 4 5 5 1 | 1 1 1 2 | 9 7 | (+) 597 | 0.009791 |
| 4 5 5 1 | 1 1 1 2 | 9 7 | (-) 597 | 0.010324 |
| 4 5 5 1 | 1 6 1 2 | 9 12 | (-) 642 | 0.004625 |
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | 0.004232 |
| 7 6 2 2 | 3 2 1 1 | 5 14 | (-) 656 | 0.008051 |
| 7 6 2 2 | 1 3 1 1 | 3 15 | (-) 663 | -0.010324 |
| 6 6 3 2 | 1 2 1 1 | 6 14 | (-) 657 | -0.005102 |
| 6 6 3 2 | 3 3 1 1 | 8 15 | (-) 668 | 0.007589 |
| 4 6 5 2 | 1 3 1 1 | 9 15 | (-) 669 | -0.006909 |
| 8 7 1 3 | 1 3 1 1 | 1 18 | (-) 688 | -0.010268 |
| 8 7 1 3 | 1 3 2 1 | 2 18 | (-) 689 | 0.006612 |
| 6 7 3 3 | 2 2 1 1 | 7 17 | (+) 685 | 0.009791 |
| 6 7 3 3 | 2 2 1 1 | 7 17 | (-) 685 | -0.018858 |
| 6 7 3 3 | 3 2 1 1 | 8 17 | (-) 686 | 0.012047 |
| 7 1 2 5 | 1 2 1 1 | 3 20 | (-) 708 | -0.004625 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9994
Printed all single excitations greater than 0.198923
Printed all double excitations greater than 0.004145
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 936
Converging for 3 roots.
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7042240327 19.1629107234
2 0.8493015847 23.1106717327
3 0.8927710069 24.2935348808
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -107.921251635786206
@@ 5 2 -107.776174083727611
@@ 5 3 -107.732704661554635
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.1629 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8372 %
Double Excitation Contribution : 3.1628 %
||T1||/||T2|| : 5.5334
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 13 | | 0.688554 |
| 7 3 | 1 1 | 16 | | -0.688554 |
+-----------------------------------------------------------------------------+
| 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | 0.068166 |
| 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | -0.068166 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.196812
Printed all double excitations greater than 0.035568
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.1107 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1478 %
Double Excitation Contribution : 3.8522 %
||T1||/||T2|| : 4.9959
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 2 1 | 20 | | -0.212321 |
| 5 1 | 1 2 | 7 | | 0.627889 |
| 6 2 | 1 1 | 13 | | -0.505364 |
| 7 3 | 1 1 | 16 | | -0.505364 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 5 1 2 2 | 11 6 | 126 | 0.043040 |
| 1 1 5 1 | 2 1 1 2 | 20 6 | 135 | 0.050543 |
| 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | -0.056251 |
| 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | -0.056251 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9802
Printed all single excitations greater than 0.196110
Printed all double excitations greater than 0.039254
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.2935 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7030 %
Double Excitation Contribution : 4.2970 %
||T1||/||T2|| : 4.7193
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 19 | | 0.284582 |
| 5 1 | 1 2 | 7 | | 0.685371 |
| 6 2 | 1 1 | 13 | | 0.424840 |
| 7 3 | 1 1 | 16 | | 0.424840 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 5 1 2 2 | 11 6 | 126 | 0.052794 |
| 1 1 5 1 | 2 1 1 2 | 20 6 | 135 | 0.057707 |
| 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | 0.064829 |
| 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | 0.064829 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9624
Printed all single excitations greater than 0.195656
Printed all double excitations greater than 0.041458
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1849
Converging for 3 roots.
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6141853204 16.7128327284
2 0.6586845687 17.9237188715
3 0.8102701496 22.0485723550
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -108.011290348113988
@@ 5 2 -107.966791099796012
@@ 5 3 -107.815205518861220
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.7128 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4904 %
Double Excitation Contribution (+/-): 0.1263 % / 0.3833 %
||T1||/||T2|| : 13.9723
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 13 | | 0.685907 |
| 7 3 | 1 1 | 16 | | 0.685907 |
+-----------------------------------------------------------------------------+
| 6 1 2 1 | 1 2 1 2 | 13 7 | (-) 151 | -0.003058 |
| 6 1 2 1 | 2 2 1 2 | 14 7 | (-) 152 | 0.003191 |
| 6 1 2 1 | 3 2 1 2 | 15 7 | (-) 153 | -0.003058 |
| 7 1 3 1 | 1 1 1 2 | 16 6 | (-) 131 | 0.004158 |
| 7 1 3 1 | 3 1 1 2 | 18 6 | (-) 133 | 0.004158 |
| 7 1 3 1 | 1 2 1 2 | 16 7 | (-) 154 | 0.003191 |
| 5 2 1 2 | 5 1 2 1 | 11 11 | (+) 241 | -0.004223 |
| 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | -0.005305 |
| 5 2 1 2 | 4 2 1 1 | 4 12 | (-) 257 | 0.004756 |
| 6 2 2 2 | 1 1 1 1 | 13 11 | (+) 243 | 0.004469 |
| 6 2 2 2 | 1 2 1 1 | 13 12 | (+) 266 | 0.003376 |
| 6 2 2 2 | 1 2 1 1 | 13 12 | (-) 266 | -0.004399 |
| 6 2 2 2 | 2 2 1 1 | 14 12 | (+) 267 | -0.004895 |
| 6 2 2 2 | 2 2 1 1 | 14 12 | (-) 267 | 0.007899 |
| 7 2 3 2 | 1 1 1 1 | 16 11 | (+) 246 | 0.005154 |
| 7 2 3 2 | 1 1 1 1 | 16 11 | (-) 246 | -0.008711 |
| 1 2 5 2 | 1 1 1 1 | 19 11 | (+) 249 | 0.003072 |
| 1 2 5 2 | 1 1 1 1 | 19 11 | (-) 249 | -0.003415 |
| 1 2 5 2 | 3 1 1 1 | 21 11 | (-) 251 | 0.012407 |
| 1 2 5 2 | 5 1 1 1 | 23 11 | (-) 253 | 0.009607 |
| 1 2 5 2 | 1 2 1 1 | 19 12 | (-) 272 | 0.003528 |
| 1 2 5 2 | 3 2 1 1 | 21 12 | (-) 274 | 0.003046 |
| 1 2 5 2 | 4 2 1 1 | 22 12 | (-) 275 | -0.007478 |
| 1 2 5 2 | 5 2 1 1 | 23 12 | (-) 276 | 0.005000 |
| 5 3 1 3 | 2 2 1 1 | 2 14 | (+) 301 | -0.004223 |
| 5 3 1 3 | 4 2 1 1 | 4 14 | (+) 303 | -0.004469 |
| 5 3 1 3 | 1 2 2 1 | 7 14 | (+) 306 | 0.005154 |
| 5 3 1 3 | 1 2 2 1 | 7 14 | (-) 306 | -0.008711 |
| 5 3 1 3 | 4 2 2 1 | 10 14 | (+) 309 | 0.003072 |
| 5 3 1 3 | 4 2 2 1 | 10 14 | (-) 309 | -0.003415 |
| 5 3 1 3 | 6 2 2 1 | 12 14 | (+) 311 | -0.006080 |
| 5 3 1 3 | 6 2 2 1 | 12 14 | (-) 311 | 0.009607 |
| 6 3 2 3 | 1 2 1 1 | 13 14 | (+) 312 | -0.008665 |
| 6 3 2 3 | 2 2 1 1 | 14 14 | (-) 313 | 0.012407 |
| 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | -0.005305 |
| 7 3 3 3 | 3 2 1 1 | 18 14 | (-) 317 | 0.004756 |
| 5 5 1 5 | 4 1 1 1 | 4 15 | (+) 326 | 0.003376 |
| 5 5 1 5 | 4 1 1 1 | 4 15 | (-) 326 | -0.004399 |
| 5 5 1 5 | 5 1 1 1 | 5 15 | (+) 327 | -0.004895 |
| 5 5 1 5 | 5 1 1 1 | 5 15 | (-) 327 | 0.007899 |
| 5 5 1 5 | 3 1 2 1 | 9 15 | (+) 331 | -0.007646 |
| 5 5 1 5 | 4 1 2 1 | 10 15 | (+) 332 | 0.004563 |
| 5 5 1 5 | 4 1 2 1 | 10 15 | (-) 332 | 0.003046 |
| 5 5 1 5 | 6 1 2 1 | 12 15 | (-) 334 | 0.003528 |
| 5 5 1 5 | 6 2 1 1 | 6 16 | (+) 351 | -0.003128 |
| 5 5 1 5 | 3 3 1 1 | 3 17 | (-) 371 | 0.003246 |
| 5 5 1 5 | 5 3 1 1 | 5 17 | (-) 373 | 0.003246 |
| 5 5 1 5 | 1 4 1 1 | 1 18 | (-) 392 | 0.005053 |
| 5 5 1 5 | 2 4 1 1 | 2 18 | (-) 393 | -0.004058 |
| 5 5 1 5 | 3 4 1 1 | 3 18 | (-) 394 | 0.005053 |
| 6 5 2 5 | 1 1 1 1 | 13 15 | (-) 335 | -0.007478 |
| 6 5 2 5 | 2 1 1 1 | 14 15 | (-) 336 | 0.005000 |
| 1 5 5 5 | 5 3 1 1 | 23 17 | (-) 391 | -0.004058 |
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 461 | 0.004732 |
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 462 | 0.004372 |
| 6 2 1 1 | 3 1 1 1 | 3 1 | (-) 463 | -0.003880 |
| 6 2 1 1 | 1 1 2 1 | 4 1 | (-) 464 | -0.004330 |
| 6 2 1 1 | 2 2 2 1 | 5 2 | (-) 480 | -0.003431 |
| 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 506 | 0.007701 |
| 6 2 1 1 | 1 2 2 2 | 4 4 | (-) 509 | -0.007701 |
| 5 2 2 1 | 1 1 1 1 | 7 1 | (-) 467 | 0.010972 |
| 5 2 2 1 | 2 1 1 1 | 8 1 | (-) 468 | -0.002895 |
| 5 2 2 1 | 4 1 1 1 | 10 1 | (-) 470 | -0.010972 |
| 5 2 2 1 | 5 1 1 1 | 11 1 | (-) 471 | -0.006119 |
| 5 2 2 1 | 6 1 1 1 | 12 1 | (-) 472 | 0.004925 |
| 5 2 2 1 | 2 2 1 1 | 8 2 | (-) 483 | 0.003431 |
| 5 2 2 1 | 4 1 1 2 | 10 3 | (+) 500 | -0.002926 |
| 5 2 2 1 | 5 1 1 2 | 11 3 | (+) 501 | -0.003113 |
| 8 2 3 1 | 1 1 1 2 | 13 3 | (-) 503 | -0.004049 |
| 2 2 5 1 | 1 1 1 2 | 14 3 | (-) 504 | -0.004044 |
| 6 1 1 2 | 3 1 1 1 | 3 5 | (-) 523 | -0.003137 |
| 6 1 1 2 | 1 3 2 1 | 4 7 | (-) 554 | 0.002996 |
| 6 1 1 2 | 2 3 2 1 | 5 7 | (+) 555 | -0.003547 |
| 6 1 1 2 | 1 4 1 1 | 1 8 | (+) 566 | -0.003080 |
| 6 1 1 2 | 3 4 1 1 | 3 8 | (+) 568 | 0.003672 |
| 5 1 2 2 | 4 4 1 1 | 10 8 | (+) 575 | 0.003846 |
| 5 1 2 2 | 4 4 1 1 | 10 8 | (-) 575 | -0.006550 |
| 5 1 2 2 | 2 5 1 1 | 8 9 | (-) 588 | -0.009630 |
| 5 1 2 2 | 3 5 1 1 | 9 9 | (-) 589 | 0.003219 |
| 8 1 3 2 | 1 3 1 1 | 13 7 | (+) 563 | 0.004330 |
| 2 1 5 2 | 1 2 1 1 | 14 6 | (+) 549 | -0.005753 |
| 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | 0.008334 |
| 2 1 5 2 | 2 2 1 1 | 15 6 | (+) 550 | -0.003386 |
| 2 1 5 2 | 2 2 1 1 | 15 6 | (-) 550 | -0.004741 |
| 6 6 1 5 | 2 2 1 1 | 2 12 | (-) 627 | 0.009630 |
| 6 6 1 5 | 3 2 1 1 | 3 12 | (-) 628 | -0.003219 |
| 5 6 2 5 | 2 3 1 1 | 8 13 | (+) 648 | -0.003399 |
| 8 6 3 5 | 1 1 1 1 | 13 11 | (+) 623 | 0.007497 |
| 8 6 3 5 | 1 3 1 1 | 13 13 | (-) 653 | 0.005281 |
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 656 | 0.004732 |
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 657 | 0.004372 |
| 7 3 1 1 | 3 1 1 1 | 3 1 | (-) 658 | -0.003880 |
| 7 3 1 1 | 1 1 2 1 | 4 1 | (-) 659 | -0.004330 |
| 7 3 1 1 | 2 1 2 1 | 5 1 | (-) 660 | -0.010972 |
| 7 3 1 1 | 3 2 1 1 | 3 2 | (-) 673 | 0.003431 |
| 7 3 1 1 | 3 2 2 1 | 6 2 | (-) 676 | 0.003431 |
| 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 702 | -0.007701 |
| 5 3 3 1 | 1 1 1 1 | 8 1 | (-) 663 | -0.010972 |
| 5 3 3 1 | 2 1 1 1 | 9 1 | (-) 664 | -0.002895 |
| 5 3 3 1 | 4 1 1 1 | 11 1 | (-) 666 | -0.006119 |
| 5 3 3 1 | 5 1 1 1 | 12 1 | (-) 667 | 0.004925 |
| 5 3 3 1 | 3 1 1 2 | 10 3 | (+) 695 | -0.002926 |
| 5 3 3 1 | 4 1 1 2 | 11 3 | (+) 696 | -0.003113 |
| 5 3 3 1 | 6 1 1 2 | 13 3 | (-) 698 | -0.004049 |
| 3 3 5 1 | 1 1 1 2 | 14 3 | (-) 699 | -0.007701 |
| 3 3 5 1 | 2 1 1 2 | 15 3 | (-) 700 | -0.004044 |
| 7 4 1 2 | 3 1 1 1 | 3 5 | (-) 718 | -0.003137 |
| 7 1 1 3 | 2 3 1 1 | 2 8 | (-) 762 | 0.002996 |
| 7 1 1 3 | 3 3 1 1 | 3 8 | (+) 763 | -0.003547 |
| 7 1 1 3 | 1 4 1 1 | 1 9 | (+) 776 | 0.003672 |
| 7 1 1 3 | 3 5 2 1 | 6 10 | (-) 796 | 0.009630 |
| 8 1 2 3 | 1 5 1 1 | 7 10 | (-) 797 | -0.003219 |
| 5 1 3 3 | 5 2 1 1 | 12 7 | (+) 757 | -0.005753 |
| 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | 0.008334 |
| 5 1 3 3 | 6 2 1 1 | 13 7 | (+) 758 | -0.003386 |
| 5 1 3 3 | 6 2 1 1 | 13 7 | (-) 758 | -0.004741 |
| 5 1 3 3 | 4 3 1 1 | 11 8 | (+) 771 | 0.004330 |
| 5 1 3 3 | 1 4 1 1 | 8 9 | (+) 783 | 0.003846 |
| 5 1 3 3 | 1 4 1 1 | 8 9 | (-) 783 | -0.006550 |
| 3 1 5 3 | 1 1 1 1 | 14 6 | (-) 744 | 0.009630 |
| 3 1 5 3 | 2 1 1 1 | 15 6 | (-) 745 | -0.003219 |
| 3 1 5 3 | 1 3 1 1 | 14 8 | (+) 774 | -0.003080 |
| 3 1 5 3 | 2 4 1 1 | 15 9 | (+) 790 | -0.007497 |
| 5 7 3 5 | 2 3 1 1 | 9 13 | (+) 844 | -0.003399 |
| 5 7 3 5 | 6 3 1 1 | 13 13 | (-) 848 | 0.005281 |
| 6 4 3 1 | 1 1 1 2 | 6 2 | (+) 865 | -0.004469 |
| 4 3 5 2 | 1 2 1 1 | 9 4 | (+) 886 | -0.004469 |
| 8 2 1 3 | 1 1 2 1 | 2 5 | (+) 888 | 0.006080 |
| 8 2 1 3 | 1 2 1 1 | 1 6 | (+) 896 | -0.004563 |
| 7 2 2 3 | 1 1 1 1 | 3 5 | (+) 889 | 0.008665 |
| 6 2 3 3 | 2 2 1 1 | 7 6 | (+) 902 | 0.003128 |
| 4 2 5 3 | 1 1 1 1 | 9 5 | (+) 895 | 0.007646 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9722
Printed all single excitations greater than 0.199490
Printed all double excitations greater than 0.002856
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.9237 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4599 %
Double Excitation Contribution (+/-): 0.1015 % / 0.4386 %
||T1||/||T2|| : 13.5707
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 13 | | -0.692101 |
| 7 3 | 1 1 | 16 | | 0.692101 |
+-----------------------------------------------------------------------------+
| 6 1 2 1 | 1 2 1 2 | 13 7 | (-) 151 | 0.003254 |
| 6 1 2 1 | 2 2 1 2 | 14 7 | (-) 152 | -0.003218 |
| 6 1 2 1 | 3 2 1 2 | 15 7 | (-) 153 | -0.003254 |
| 7 1 3 1 | 1 1 1 2 | 16 6 | (-) 131 | -0.003366 |
| 7 1 3 1 | 3 1 1 2 | 18 6 | (-) 133 | 0.003366 |
| 7 1 3 1 | 1 2 1 2 | 16 7 | (-) 154 | 0.003218 |
| 5 2 1 2 | 5 1 2 1 | 11 11 | (+) 241 | 0.004401 |
| 5 2 1 2 | 1 2 1 1 | 1 12 | (-) 254 | -0.011122 |
| 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | 0.007745 |
| 5 2 1 2 | 4 2 1 1 | 4 12 | (-) 257 | -0.005285 |
| 6 2 2 2 | 1 1 1 1 | 13 11 | (+) 243 | -0.004579 |
| 6 2 2 2 | 1 2 1 1 | 13 12 | (+) 266 | -0.003766 |
| 6 2 2 2 | 1 2 1 1 | 13 12 | (-) 266 | 0.004022 |
| 6 2 2 2 | 2 2 1 1 | 14 12 | (+) 267 | 0.004809 |
| 6 2 2 2 | 2 2 1 1 | 14 12 | (-) 267 | -0.007740 |
| 7 2 3 2 | 1 1 1 1 | 16 11 | (+) 246 | -0.005451 |
| 7 2 3 2 | 1 1 1 1 | 16 11 | (-) 246 | 0.009761 |
| 7 2 3 2 | 3 2 1 1 | 18 12 | (-) 271 | -0.002965 |
| 1 2 5 2 | 1 1 1 1 | 19 11 | (+) 249 | -0.002997 |
| 1 2 5 2 | 1 1 1 1 | 19 11 | (-) 249 | 0.003615 |
| 1 2 5 2 | 3 1 1 1 | 21 11 | (-) 251 | -0.012623 |
| 1 2 5 2 | 5 1 1 1 | 23 11 | (-) 253 | -0.007281 |
| 1 2 5 2 | 1 2 1 1 | 19 12 | (-) 272 | -0.003464 |
| 1 2 5 2 | 2 2 1 1 | 20 12 | (-) 273 | -0.010097 |
| 1 2 5 2 | 3 2 1 1 | 21 12 | (-) 274 | 0.005566 |
| 1 2 5 2 | 4 2 1 1 | 22 12 | (-) 275 | 0.006473 |
| 1 2 5 2 | 5 2 1 1 | 23 12 | (-) 276 | -0.005432 |
| 5 3 1 3 | 2 2 1 1 | 2 14 | (+) 301 | -0.004401 |
| 5 3 1 3 | 4 2 1 1 | 4 14 | (+) 303 | -0.004579 |
| 5 3 1 3 | 1 2 2 1 | 7 14 | (+) 306 | 0.005451 |
| 5 3 1 3 | 1 2 2 1 | 7 14 | (-) 306 | -0.009761 |
| 5 3 1 3 | 4 2 2 1 | 10 14 | (+) 309 | 0.002997 |
| 5 3 1 3 | 4 2 2 1 | 10 14 | (-) 309 | -0.003615 |
| 5 3 1 3 | 6 2 2 1 | 12 14 | (+) 311 | -0.007536 |
| 5 3 1 3 | 6 2 2 1 | 12 14 | (-) 311 | 0.007281 |
| 6 3 2 3 | 1 2 1 1 | 13 14 | (+) 312 | 0.003167 |
| 6 3 2 3 | 1 2 1 1 | 13 14 | (-) 312 | 0.011122 |
| 6 3 2 3 | 2 2 1 1 | 14 14 | (-) 313 | 0.012623 |
| 7 3 3 3 | 2 1 1 1 | 17 13 | (-) 293 | -0.003815 |
| 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | -0.007745 |
| 7 3 3 3 | 3 2 1 1 | 18 14 | (-) 317 | 0.005285 |
| 5 5 1 5 | 4 1 1 1 | 4 15 | (+) 326 | 0.003766 |
| 5 5 1 5 | 4 1 1 1 | 4 15 | (-) 326 | -0.004022 |
| 5 5 1 5 | 5 1 1 1 | 5 15 | (+) 327 | -0.004809 |
| 5 5 1 5 | 5 1 1 1 | 5 15 | (-) 327 | 0.007740 |
| 5 5 1 5 | 3 1 2 1 | 9 15 | (+) 331 | -0.003864 |
| 5 5 1 5 | 3 1 2 1 | 9 15 | (-) 331 | 0.010097 |
| 5 5 1 5 | 4 1 2 1 | 10 15 | (+) 332 | -0.003453 |
| 5 5 1 5 | 4 1 2 1 | 10 15 | (-) 332 | -0.005566 |
| 5 5 1 5 | 5 1 2 1 | 11 15 | (-) 333 | 0.002965 |
| 5 5 1 5 | 6 1 2 1 | 12 15 | (-) 334 | 0.003464 |
| 5 5 1 5 | 6 2 1 1 | 6 16 | (-) 351 | 0.003815 |
| 5 5 1 5 | 3 3 1 1 | 3 17 | (-) 371 | -0.003113 |
| 5 5 1 5 | 5 3 1 1 | 5 17 | (-) 373 | 0.003113 |
| 5 5 1 5 | 1 4 1 1 | 1 18 | (-) 392 | -0.004795 |
| 5 5 1 5 | 2 4 1 1 | 2 18 | (-) 393 | -0.003732 |
| 5 5 1 5 | 3 4 1 1 | 3 18 | (-) 394 | 0.004795 |
| 6 5 2 5 | 1 1 1 1 | 13 15 | (-) 335 | -0.006473 |
| 6 5 2 5 | 2 1 1 1 | 14 15 | (-) 336 | 0.005432 |
| 1 5 5 5 | 5 3 1 1 | 23 17 | (-) 391 | 0.003732 |
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 461 | -0.004883 |
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 462 | -0.004462 |
| 6 2 1 1 | 3 1 1 1 | 3 1 | (-) 463 | 0.003984 |
| 6 2 1 1 | 1 1 2 1 | 4 1 | (-) 464 | 0.004278 |
| 6 2 1 1 | 2 2 2 1 | 5 2 | (-) 480 | 0.003399 |
| 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 506 | -0.007799 |
| 6 2 1 1 | 3 2 2 2 | 6 4 | (-) 511 | -0.003063 |
| 5 2 2 1 | 1 1 1 1 | 7 1 | (-) 467 | -0.011209 |
| 5 2 2 1 | 2 1 1 1 | 8 1 | (-) 468 | 0.002967 |
| 5 2 2 1 | 4 1 1 1 | 10 1 | (-) 470 | 0.006499 |
| 5 2 2 1 | 5 1 1 1 | 11 1 | (-) 471 | 0.006160 |
| 5 2 2 1 | 6 1 1 1 | 12 1 | (-) 472 | -0.005184 |
| 5 2 2 1 | 4 1 1 2 | 10 3 | (+) 500 | 0.003172 |
| 5 2 2 1 | 5 1 1 2 | 11 3 | (+) 501 | 0.003433 |
| 8 2 3 1 | 1 1 1 2 | 13 3 | (-) 503 | 0.004170 |
| 2 2 5 1 | 1 1 1 2 | 14 3 | (-) 504 | 0.004387 |
| 6 1 1 2 | 3 1 1 1 | 3 5 | (-) 523 | 0.003132 |
| 6 1 1 2 | 1 3 2 1 | 4 7 | (-) 554 | -0.003047 |
| 6 1 1 2 | 2 3 2 1 | 5 7 | (+) 555 | 0.003468 |
| 6 1 1 2 | 3 4 1 1 | 3 8 | (+) 568 | -0.003556 |
| 5 1 2 2 | 3 4 1 1 | 9 8 | (-) 574 | 0.005422 |
| 5 1 2 2 | 4 4 1 1 | 10 8 | (+) 575 | -0.003882 |
| 5 1 2 2 | 4 4 1 1 | 10 8 | (-) 575 | 0.006723 |
| 5 1 2 2 | 1 5 1 1 | 7 9 | (-) 587 | 0.003421 |
| 5 1 2 2 | 2 5 1 1 | 8 9 | (-) 588 | 0.009401 |
| 5 1 2 2 | 3 5 1 1 | 9 9 | (-) 589 | -0.003114 |
| 8 1 3 2 | 1 2 1 1 | 13 6 | (-) 548 | -0.004201 |
| 8 1 3 2 | 1 3 1 1 | 13 7 | (+) 563 | -0.003981 |
| 2 1 5 2 | 1 2 1 1 | 14 6 | (+) 549 | 0.005887 |
| 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | -0.009470 |
| 2 1 5 2 | 2 2 1 1 | 15 6 | (+) 550 | 0.003860 |
| 2 1 5 2 | 2 2 1 1 | 15 6 | (-) 550 | 0.005169 |
| 5 6 2 5 | 4 1 1 1 | 10 11 | (-) 620 | 0.003074 |
| 5 6 2 5 | 2 3 1 1 | 8 13 | (+) 648 | 0.003248 |
| 8 6 3 5 | 1 1 1 1 | 13 11 | (-) 623 | -0.003915 |
| 8 6 3 5 | 1 3 1 1 | 13 13 | (-) 653 | -0.005188 |
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 656 | 0.004883 |
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 657 | 0.004462 |
| 7 3 1 1 | 3 1 1 1 | 3 1 | (-) 658 | -0.003984 |
| 7 3 1 1 | 1 1 2 1 | 4 1 | (-) 659 | -0.004278 |
| 7 3 1 1 | 2 1 2 1 | 5 1 | (-) 660 | -0.006499 |
| 7 3 1 1 | 3 2 2 1 | 6 2 | (-) 676 | 0.003399 |
| 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 702 | -0.007799 |
| 7 3 1 1 | 3 2 2 2 | 6 4 | (-) 706 | 0.003063 |
| 5 3 3 1 | 1 1 1 1 | 8 1 | (-) 663 | -0.011209 |
| 5 3 3 1 | 2 1 1 1 | 9 1 | (-) 664 | -0.002967 |
| 5 3 3 1 | 4 1 1 1 | 11 1 | (-) 666 | -0.006160 |
| 5 3 3 1 | 5 1 1 1 | 12 1 | (-) 667 | 0.005184 |
| 5 3 3 1 | 3 1 1 2 | 10 3 | (+) 695 | -0.003172 |
| 5 3 3 1 | 4 1 1 2 | 11 3 | (+) 696 | -0.003433 |
| 5 3 3 1 | 6 1 1 2 | 13 3 | (-) 698 | -0.004170 |
| 3 3 5 1 | 2 1 1 2 | 15 3 | (-) 700 | -0.004387 |
| 7 4 1 2 | 3 1 1 1 | 3 5 | (-) 718 | -0.003132 |
| 7 1 1 3 | 3 2 2 1 | 6 7 | (-) 751 | 0.004201 |
| 7 1 1 3 | 2 3 1 1 | 2 8 | (-) 762 | 0.003047 |
| 7 1 1 3 | 3 3 1 1 | 3 8 | (+) 763 | -0.003468 |
| 7 1 1 3 | 1 4 1 1 | 1 9 | (+) 776 | 0.003556 |
| 7 1 1 3 | 2 4 1 1 | 2 9 | (-) 777 | -0.005422 |
| 7 1 1 3 | 3 5 2 1 | 6 10 | (-) 796 | 0.009401 |
| 8 1 2 3 | 1 1 1 1 | 7 6 | (-) 737 | -0.003074 |
| 8 1 2 3 | 1 5 1 1 | 7 10 | (-) 797 | -0.003114 |
| 5 1 3 3 | 4 1 1 1 | 11 6 | (-) 741 | -0.003915 |
| 5 1 3 3 | 5 2 1 1 | 12 7 | (+) 757 | -0.005887 |
| 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | 0.009470 |
| 5 1 3 3 | 6 2 1 1 | 13 7 | (+) 758 | -0.003860 |
| 5 1 3 3 | 6 2 1 1 | 13 7 | (-) 758 | -0.005169 |
| 5 1 3 3 | 4 3 1 1 | 11 8 | (+) 771 | 0.003981 |
| 5 1 3 3 | 1 4 1 1 | 8 9 | (+) 783 | 0.003882 |
| 5 1 3 3 | 1 4 1 1 | 8 9 | (-) 783 | -0.006723 |
| 3 1 5 3 | 2 4 1 1 | 15 9 | (-) 790 | 0.003421 |
| 5 7 3 5 | 2 3 1 1 | 9 13 | (+) 844 | -0.003248 |
| 5 7 3 5 | 6 3 1 1 | 13 13 | (-) 848 | 0.005188 |
| 6 4 3 1 | 1 1 1 2 | 6 2 | (+) 865 | -0.004550 |
| 6 4 3 1 | 1 1 1 2 | 6 2 | (-) 865 | -0.006680 |
| 6 4 3 1 | 2 1 1 2 | 7 2 | (+) 866 | -0.003124 |
| 6 4 3 1 | 2 1 1 2 | 7 2 | (-) 866 | -0.004951 |
| 7 3 2 2 | 1 1 1 1 | 3 3 | (+) 871 | -0.003304 |
| 7 3 2 2 | 1 1 1 1 | 3 3 | (-) 871 | -0.006508 |
| 6 3 3 2 | 3 1 1 1 | 8 3 | (-) 876 | -0.003154 |
| 4 3 5 2 | 1 2 1 1 | 9 4 | (+) 886 | 0.004550 |
| 4 3 5 2 | 1 2 1 1 | 9 4 | (-) 886 | 0.006680 |
| 8 2 1 3 | 1 1 1 1 | 1 5 | (+) 887 | 0.003124 |
| 8 2 1 3 | 1 1 1 1 | 1 5 | (-) 887 | 0.004951 |
| 8 2 1 3 | 1 1 2 1 | 2 5 | (+) 888 | -0.007536 |
| 8 2 1 3 | 1 2 1 1 | 1 6 | (+) 896 | -0.003453 |
| 7 2 2 3 | 1 1 1 1 | 3 5 | (+) 889 | 0.003167 |
| 6 2 3 3 | 1 1 1 1 | 6 5 | (+) 892 | 0.003304 |
| 6 2 3 3 | 1 1 1 1 | 6 5 | (-) 892 | 0.006508 |
| 4 2 5 3 | 1 1 1 1 | 9 5 | (+) 895 | -0.003864 |
| 4 2 5 3 | 1 1 1 1 | 9 5 | (-) 895 | 0.003154 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9811
Printed all single excitations greater than 0.199459
Printed all double excitations greater than 0.002940
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.0486 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0761 %
Double Excitation Contribution (+/-): 0.1630 % / 0.7609 %
||T1||/||T2|| : 10.3557
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 19 | | 0.366864 |
| 5 1 | 1 2 | 7 | | 0.895268 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 6 1 2 2 | 12 6 | (-) 127 | 0.020015 |
| 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | 0.026861 |
| 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | 0.026861 |
| 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | -0.021404 |
| 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.021404 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9689
Printed all single excitations greater than 0.199074
Printed all double excitations greater than 0.019224
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 836
Converging for 3 roots.
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5587126329 15.2033441170
2 0.9718824433 26.4462665714
3 1.0624484894 28.9106940476
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -108.066763035566851
@@ 6 2 -107.653593225179776
@@ 6 3 -107.563027179102932
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.2033 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3640 %
Double Excitation Contribution : 4.6360 %
||T1||/||T2|| : 4.5354
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 2 | 4 | | 0.965939 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.122062 |
| 1 1 5 2 | 1 4 1 1 | 19 8 | 180 | -0.045582 |
| 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.078479 |
| 5 6 1 5 | 5 2 1 1 | 5 12 | 258 | -0.046947 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9790
Printed all single excitations greater than 0.195309
Printed all double excitations greater than 0.043063
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.4463 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2034 %
Double Excitation Contribution : 4.7966 %
||T1||/||T2|| : 4.4551
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 1 | 14 | | 0.971551 |
+-----------------------------------------------------------------------------+
| 6 1 2 2 | 2 5 1 1 | 14 9 | 198 | 0.081224 |
| 1 1 5 2 | 3 3 1 1 | 21 7 | 159 | 0.077555 |
| 5 6 1 5 | 5 2 1 1 | 5 12 | 258 | -0.064791 |
| 1 6 5 5 | 2 1 1 1 | 20 11 | 250 | -0.058339 |
| 5 5 2 5 | 6 4 1 1 | 12 18 | 566 | -0.048530 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9831
Printed all single excitations greater than 0.195145
Printed all double excitations greater than 0.043802
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.9107 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1873 %
Double Excitation Contribution : 4.8127 %
||T1||/||T2|| : 4.4473
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 | | 0.971712 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 2 2 1 2 | 20 4 | 89 | 0.055182 |
| 6 1 1 1 | 3 4 2 2 | 6 9 | 425 | 0.066680 |
| 5 1 2 1 | 5 4 1 2 | 11 9 | 430 | -0.053997 |
| 8 1 3 1 | 1 4 1 2 | 13 9 | 432 | -0.046760 |
| 2 1 5 1 | 2 5 1 1 | 15 5 | 374 | 0.053426 |
| 2 1 5 1 | 2 4 1 2 | 15 9 | 434 | 0.084301 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.195128
Printed all double excitations greater than 0.043876
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1657
Converging for 3 roots.
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4962488936 13.5036193089
2 0.9547346825 25.9796522641
3 1.0482035658 28.5230699594
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -108.129226774824602
@@ 6 2 -107.670740985974291
@@ 6 3 -107.577272102669752
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.5036 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0298 %
Double Excitation Contribution (+/-): 0.1917 % / 0.7785 %
||T1||/||T2|| : 10.1029
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 2 | 4 | | 0.980722 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | 0.023533 |
| 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.042612 |
| 5 4 1 3 | 6 1 2 1 | 12 10 | (-) 219 | -0.020748 |
| 5 6 1 5 | 5 2 1 1 | 5 12 | (-) 258 | -0.022409 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.023407 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9827
Printed all single excitations greater than 0.199027
Printed all double excitations greater than 0.019700
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.9797 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7605 %
Double Excitation Contribution (+/-): 0.1709 % / 1.0686 %
||T1||/||T2|| : 8.9264
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 1 | 14 | | 0.977254 |
+-----------------------------------------------------------------------------+
| 6 1 2 2 | 2 5 1 1 | 14 9 | (-) 198 | 0.039548 |
| 1 1 5 2 | 3 3 1 1 | 21 7 | (-) 159 | 0.039819 |
| 5 1 2 1 | 5 5 1 1 | 11 5 | (-) 370 | 0.026719 |
| 5 5 2 5 | 6 4 1 1 | 12 18 | (-) 566 | 0.027880 |
| 5 4 3 1 | 4 1 1 2 | 11 2 | (-) 625 | 0.023179 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9799
Printed all single excitations greater than 0.198757
Printed all double excitations greater than 0.022266
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.5231 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6191 %
Double Excitation Contribution (+/-): 0.2273 % / 1.1536 %
||T1||/||T2|| : 8.4509
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 | | 0.981533 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 2 2 1 2 | 20 4 | (-) 89 | -0.024951 |
| 6 1 1 1 | 3 4 2 2 | 6 9 | (-) 425 | -0.034962 |
| 5 1 2 1 | 5 4 1 2 | 11 9 | (-) 430 | 0.029016 |
| 8 1 3 1 | 1 4 1 2 | 13 9 | (-) 432 | 0.023759 |
| 2 1 5 1 | 2 5 1 1 | 15 5 | (-) 374 | 0.031079 |
| 2 1 5 1 | 2 4 1 2 | 15 9 | (-) 434 | -0.029356 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9841
Printed all single excitations greater than 0.198614
Printed all double excitations greater than 0.023502
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 836
Converging for 3 roots.
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5587126329 15.2033441170
2 0.9718824433 26.4462665714
3 1.0624484894 28.9106940476
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -108.066763035566851
@@ 7 2 -107.653593225179776
@@ 7 3 -107.563027179102932
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.2033 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3640 %
Double Excitation Contribution : 4.6360 %
||T1||/||T2|| : 4.5354
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 2 | 4 | | 0.965939 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.078479 |
| 5 1 1 3 | 6 5 2 1 | 12 10 | 219 | -0.045582 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.122062 |
| 5 7 1 5 | 5 2 1 1 | 5 12 | 258 | -0.046947 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9790
Printed all single excitations greater than 0.195309
Printed all double excitations greater than 0.043063
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.4463 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2034 %
Double Excitation Contribution : 4.7966 %
||T1||/||T2|| : 4.4551
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 1 | 14 | | 0.971551 |
+-----------------------------------------------------------------------------+
| 6 1 2 3 | 2 4 1 1 | 14 9 | 198 | 0.077555 |
| 1 1 5 3 | 3 2 1 1 | 21 7 | 159 | 0.081224 |
| 5 7 1 5 | 5 2 1 1 | 5 12 | 258 | -0.064791 |
| 1 7 5 5 | 2 1 1 1 | 20 11 | 250 | -0.058339 |
| 5 5 3 5 | 5 4 1 1 | 12 18 | 671 | -0.048530 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9831
Printed all single excitations greater than 0.195145
Printed all double excitations greater than 0.043802
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.9107 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1873 %
Double Excitation Contribution : 4.8127 %
||T1||/||T2|| : 4.4473
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 | | 0.971712 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 2 2 1 2 | 20 4 | 89 | 0.055182 |
| 5 1 3 1 | 4 5 1 2 | 11 10 | 550 | 0.066680 |
| 3 1 5 1 | 2 5 1 1 | 15 5 | 479 | 0.053426 |
| 7 2 1 2 | 1 1 1 1 | 1 11 | 555 | -0.046760 |
| 7 2 1 2 | 3 1 1 1 | 3 11 | 557 | -0.053997 |
| 7 2 1 2 | 2 1 2 1 | 5 11 | 559 | 0.084301 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.195128
Printed all double excitations greater than 0.043876
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1657
Converging for 3 roots.
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4962488936 13.5036193089
2 0.9547346825 25.9796522641
3 1.0482035658 28.5230699594
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -108.129226774824602
@@ 7 2 -107.670740985974305
@@ 7 3 -107.577272102669752
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.5036 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0298 %
Double Excitation Contribution (+/-): 0.1917 % / 0.7785 %
||T1||/||T2|| : 10.1029
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 2 | 4 | | 0.980722 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.023407 |
| 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.042612 |
| 1 1 5 3 | 1 3 1 1 | 19 8 | (-) 180 | -0.020748 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | 0.023533 |
| 5 7 1 5 | 5 2 1 1 | 5 12 | (-) 258 | -0.022409 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9827
Printed all single excitations greater than 0.199027
Printed all double excitations greater than 0.019700
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.9797 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7605 %
Double Excitation Contribution (+/-): 0.1709 % / 1.0686 %
||T1||/||T2|| : 8.9264
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 1 | 14 | | 0.977254 |
+-----------------------------------------------------------------------------+
| 6 1 2 3 | 2 4 1 1 | 14 9 | (-) 198 | 0.039819 |
| 1 1 5 3 | 3 2 1 1 | 21 7 | (-) 159 | 0.039548 |
| 5 4 2 1 | 3 1 1 2 | 9 2 | (-) 323 | 0.023179 |
| 5 1 3 1 | 6 5 1 1 | 13 5 | (-) 477 | 0.026719 |
| 5 5 3 5 | 5 4 1 1 | 12 18 | (-) 671 | 0.027880 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9799
Printed all single excitations greater than 0.198757
Printed all double excitations greater than 0.022266
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.5231 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6191 %
Double Excitation Contribution (+/-): 0.2273 % / 1.1536 %
||T1||/||T2|| : 8.4509
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 | | 0.981533 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 2 2 1 2 | 20 4 | (-) 89 | -0.024951 |
| 5 1 3 1 | 4 5 1 2 | 11 10 | (-) 550 | -0.034962 |
| 3 1 5 1 | 2 5 1 1 | 15 5 | (-) 479 | 0.031079 |
| 7 2 1 2 | 1 1 1 1 | 1 11 | (-) 555 | 0.023759 |
| 7 2 1 2 | 3 1 1 1 | 3 11 | (-) 557 | 0.029016 |
| 7 2 1 2 | 2 1 2 1 | 5 11 | (-) 559 | -0.029356 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9841
Printed all single excitations greater than 0.198614
Printed all double excitations greater than 0.023502
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 740
Converging for 3 roots.
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6969762134 18.9656875270
2 0.7042240324 19.1629107154
3 1.2913777365 35.1401757479
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -107.928499455110838
@@ 8 2 -107.921251636079674
@@ 8 3 -107.334097931980338
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.9657 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0040 %
Double Excitation Contribution : 1.9960 %
||T1||/||T2|| : 7.0071
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 | | 0.690767 |
| 7 2 | 1 1 | 3 | | -0.690766 |
+-----------------------------------------------------------------------------+
| 1 4 5 1 | 4 1 1 2 | 22 2 | 45 | -0.006414 |
| 5 3 1 2 | 1 1 1 1 | 1 3 | 47 | 0.006414 |
| 5 3 1 2 | 6 1 1 1 | 6 3 | 52 | 0.006258 |
| 5 3 1 2 | 1 1 2 1 | 7 3 | 53 | -0.006159 |
| 5 3 1 2 | 2 1 2 1 | 8 3 | 54 | -0.006258 |
| 5 3 1 2 | 3 1 2 1 | 9 3 | 55 | 0.006159 |
| 7 3 3 2 | 1 2 1 1 | 16 4 | 85 | 0.012923 |
| 7 3 3 2 | 2 2 1 1 | 17 4 | 86 | 0.009925 |
| 7 3 3 2 | 3 2 1 1 | 18 4 | 87 | -0.006160 |
| 1 3 5 2 | 1 2 1 1 | 19 4 | 88 | 0.010857 |
| 1 3 5 2 | 3 2 1 1 | 21 4 | 90 | -0.017358 |
| 1 3 5 2 | 4 2 1 1 | 22 4 | 91 | 0.013063 |
| 5 2 1 3 | 2 1 1 1 | 2 5 | 94 | 0.010497 |
| 5 2 1 3 | 3 1 1 1 | 3 5 | 95 | -0.008631 |
| 5 2 1 3 | 4 1 1 1 | 4 5 | 96 | -0.007676 |
| 5 2 1 3 | 5 1 1 1 | 5 5 | 97 | 0.010360 |
| 5 2 1 3 | 1 2 1 1 | 1 6 | 116 | -0.010360 |
| 5 2 1 3 | 2 2 1 1 | 2 6 | 117 | -0.010497 |
| 5 2 1 3 | 3 2 1 1 | 3 6 | 118 | 0.008631 |
| 6 2 2 3 | 2 1 1 1 | 14 5 | 106 | -0.012923 |
| 6 2 2 3 | 3 1 1 1 | 15 5 | 107 | -0.009925 |
| 6 2 2 3 | 2 2 1 1 | 14 6 | 129 | -0.006061 |
| 7 2 3 3 | 2 1 1 1 | 17 5 | 109 | 0.017358 |
| 7 2 3 3 | 3 1 1 1 | 18 5 | 110 | 0.006160 |
| 7 2 3 3 | 1 2 1 1 | 16 6 | 131 | 0.006061 |
| 1 2 5 3 | 1 1 1 1 | 19 5 | 111 | -0.010857 |
| 1 2 5 3 | 2 1 1 1 | 20 5 | 112 | -0.013063 |
| 1 2 5 3 | 5 1 1 1 | 23 5 | 115 | 0.007676 |
| 1 2 5 3 | 3 2 1 1 | 21 6 | 136 | 0.007083 |
| 1 2 5 3 | 4 2 1 1 | 22 6 | 137 | -0.009210 |
| 1 2 5 3 | 5 2 1 1 | 23 6 | 138 | -0.007083 |
| 5 8 1 5 | 1 1 1 1 | 1 7 | 139 | 0.009210 |
| 6 3 1 1 | 1 1 1 1 | 1 1 | 162 | -0.009694 |
| 6 3 1 1 | 2 1 1 1 | 2 1 | 163 | -0.009066 |
| 6 3 1 1 | 3 1 1 1 | 3 1 | 164 | 0.008025 |
| 6 3 1 1 | 1 1 2 1 | 4 1 | 165 | 0.008226 |
| 6 3 1 1 | 2 1 2 1 | 5 1 | 166 | 0.021804 |
| 6 3 1 1 | 3 2 1 1 | 3 2 | 179 | -0.006116 |
| 6 3 1 1 | 3 2 2 1 | 6 2 | 182 | -0.006116 |
| 6 3 1 1 | 2 2 1 2 | 2 4 | 208 | 0.015477 |
| 6 3 1 1 | 3 2 2 2 | 6 4 | 212 | -0.006318 |
| 5 3 2 1 | 2 1 1 1 | 8 1 | 169 | 0.021804 |
| 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | 0.011995 |
| 5 3 2 1 | 6 1 1 1 | 12 1 | 173 | -0.010556 |
| 8 3 3 1 | 1 1 1 2 | 13 3 | 204 | 0.008233 |
| 2 3 5 1 | 1 1 1 2 | 14 3 | 205 | 0.015477 |
| 2 3 5 1 | 2 1 1 2 | 15 3 | 206 | 0.008340 |
| 6 4 1 2 | 3 1 1 1 | 3 5 | 224 | 0.007280 |
| 6 1 1 3 | 1 2 2 1 | 4 7 | 255 | 0.006247 |
| 6 1 1 3 | 1 3 2 1 | 4 8 | 270 | -0.010772 |
| 6 1 1 3 | 1 4 1 1 | 1 9 | 282 | 0.005690 |
| 5 1 2 3 | 2 1 1 1 | 8 6 | 244 | 0.008341 |
| 5 1 2 3 | 5 1 1 1 | 11 6 | 247 | 0.008341 |
| 5 1 2 3 | 1 3 1 1 | 7 8 | 273 | -0.010772 |
| 5 1 2 3 | 2 4 1 1 | 8 9 | 289 | 0.019368 |
| 5 1 2 3 | 3 4 1 1 | 9 9 | 290 | -0.006325 |
| 6 7 1 5 | 2 2 1 1 | 2 12 | 328 | -0.019368 |
| 6 7 1 5 | 3 2 1 1 | 3 12 | 329 | 0.006325 |
| 5 7 2 5 | 4 1 1 1 | 10 11 | 321 | -0.005690 |
| 8 7 3 5 | 1 3 1 1 | 13 13 | 354 | -0.011066 |
| 7 2 1 1 | 1 1 1 1 | 1 1 | 357 | 0.009694 |
| 7 2 1 1 | 2 1 1 1 | 2 1 | 358 | 0.009066 |
| 7 2 1 1 | 3 1 1 1 | 3 1 | 359 | -0.008025 |
| 7 2 1 1 | 1 1 2 1 | 4 1 | 360 | -0.008226 |
| 7 2 1 1 | 2 2 2 1 | 5 2 | 376 | -0.006116 |
| 7 2 1 1 | 1 2 1 2 | 1 4 | 402 | 0.015477 |
| 7 2 1 1 | 1 2 2 2 | 4 4 | 405 | -0.015477 |
| 7 2 1 1 | 3 2 2 2 | 6 4 | 407 | 0.006318 |
| 8 2 2 1 | 1 1 1 1 | 7 1 | 363 | 0.021804 |
| 5 2 3 1 | 3 1 1 1 | 10 1 | 366 | -0.021804 |
| 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | -0.011995 |
| 5 2 3 1 | 5 1 1 1 | 12 1 | 368 | 0.010556 |
| 5 2 3 1 | 1 2 1 1 | 8 2 | 379 | 0.006116 |
| 5 2 3 1 | 6 1 1 2 | 13 3 | 399 | -0.008233 |
| 3 2 5 1 | 1 1 1 2 | 14 3 | 400 | -0.008340 |
| 7 1 1 2 | 3 1 1 1 | 3 5 | 419 | -0.007280 |
| 7 1 1 2 | 2 4 1 1 | 2 8 | 463 | -0.006247 |
| 7 1 1 2 | 1 5 2 1 | 4 9 | 480 | -0.010772 |
| 8 1 2 2 | 1 2 1 1 | 7 6 | 438 | 0.005690 |
| 8 1 2 2 | 1 5 1 1 | 7 9 | 483 | 0.010772 |
| 5 1 3 2 | 1 3 1 1 | 8 7 | 454 | 0.008341 |
| 5 1 3 2 | 4 3 1 1 | 11 7 | 457 | -0.008341 |
| 3 1 5 2 | 1 2 1 1 | 14 6 | 445 | 0.019368 |
| 3 1 5 2 | 2 2 1 1 | 15 6 | 446 | -0.006325 |
| 3 1 5 2 | 1 5 1 1 | 14 9 | 490 | 0.005690 |
| 7 4 1 3 | 3 1 2 1 | 6 10 | 497 | 0.019368 |
| 8 4 2 3 | 1 1 1 1 | 7 10 | 498 | -0.006325 |
| 5 6 3 5 | 6 3 1 1 | 13 13 | 549 | 0.011066 |
| 8 1 1 1 | 1 1 1 2 | 1 6 | 597 | -0.020278 |
| 8 1 1 1 | 1 2 1 2 | 1 7 | 606 | -0.016285 |
| 8 1 1 1 | 1 4 1 2 | 1 9 | 624 | 0.016859 |
| 7 1 2 1 | 1 1 1 2 | 3 6 | 599 | 0.009925 |
| 7 1 2 1 | 2 1 1 2 | 4 6 | 600 | -0.007341 |
| 7 1 2 1 | 1 2 1 2 | 3 7 | 608 | 0.010522 |
| 7 1 2 1 | 2 2 1 2 | 4 7 | 609 | 0.013063 |
| 7 1 2 1 | 1 3 1 2 | 3 8 | 617 | -0.008032 |
| 7 1 2 1 | 2 3 1 2 | 4 8 | 618 | 0.015194 |
| 7 1 2 1 | 1 4 1 2 | 3 9 | 626 | -0.012998 |
| 7 1 2 1 | 2 4 1 2 | 4 9 | 627 | 0.010417 |
| 6 1 3 1 | 1 5 1 1 | 6 5 | 593 | 0.005699 |
| 6 1 3 1 | 2 5 1 1 | 7 5 | 594 | 0.012923 |
| 6 1 3 1 | 1 1 1 2 | 6 6 | 602 | 0.023380 |
| 6 1 3 1 | 2 1 1 2 | 7 6 | 603 | 0.015927 |
| 6 1 3 1 | 3 1 1 2 | 8 6 | 604 | 0.016109 |
| 6 1 3 1 | 3 3 1 2 | 8 8 | 622 | 0.014037 |
| 4 1 5 1 | 1 1 1 2 | 9 6 | 605 | 0.009426 |
| 7 2 2 2 | 1 2 1 1 | 3 12 | 653 | -0.005699 |
| 7 2 2 2 | 2 2 1 1 | 4 12 | 654 | 0.012923 |
| 6 2 3 2 | 2 2 1 1 | 7 12 | 657 | 0.020278 |
| 4 2 5 2 | 1 2 1 1 | 9 12 | 659 | 0.009925 |
| 8 3 1 3 | 1 1 1 1 | 1 13 | 660 | 0.007341 |
| 8 3 1 3 | 1 2 1 1 | 1 14 | 669 | 0.013063 |
| 7 3 2 3 | 1 1 1 1 | 3 13 | 662 | -0.016109 |
| 7 3 2 3 | 2 1 1 1 | 4 13 | 663 | -0.009426 |
| 7 3 2 3 | 3 1 1 1 | 5 13 | 664 | -0.023380 |
| 6 3 3 3 | 1 1 1 1 | 6 13 | 665 | -0.015927 |
| 6 3 3 3 | 2 1 1 1 | 7 13 | 666 | 0.016285 |
| 4 3 5 3 | 1 1 1 1 | 9 13 | 668 | -0.010522 |
| 4 3 5 3 | 1 2 1 1 | 9 14 | 677 | 0.008032 |
| 8 5 1 5 | 1 1 1 1 | 1 15 | 678 | -0.015194 |
| 8 5 1 5 | 1 2 1 1 | 1 16 | 687 | -0.010417 |
| 7 5 2 5 | 3 1 1 1 | 5 15 | 682 | -0.016859 |
| 6 5 3 5 | 2 1 1 1 | 7 15 | 684 | -0.014037 |
| 4 5 5 5 | 1 1 1 1 | 9 15 | 686 | 0.012998 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.197994
Printed all double excitations greater than 0.005651
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.1629 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8372 %
Double Excitation Contribution : 3.1628 %
||T1||/||T2|| : 5.5334
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 | | 0.688554 |
| 7 2 | 1 1 | 3 | | 0.688554 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | 0.068166 |
| 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | 0.068166 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.196812
Printed all double excitations greater than 0.035568
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 35.1402 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0704 %
Double Excitation Contribution : 99.9296 %
||T1||/||T2|| : 0.0265
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 2 1 | 7 | | 0.018212 |
| 7 2 | 2 1 | 4 | | -0.018212 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | 0.667417 |
| 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | -0.667417 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9442
Printed all single excitations greater than 0.005305
Printed all double excitations greater than 0.199930
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1471
Converging for 3 roots.
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6586824588 17.9236614585
2 0.6897784035 18.7698251570
3 1.1150814987 30.3429110877
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -107.966793209682905
@@ 8 2 -107.935697264987411
@@ 8 3 -107.510394169730361
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.9237 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4599 %
Double Excitation Contribution (+/-): 0.1015 % / 0.4385 %
||T1||/||T2|| : 13.5707
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 | | 0.692100 |
| 7 2 | 1 1 | 3 | | 0.692100 |
+-----------------------------------------------------------------------------+
| 1 4 5 1 | 4 1 1 2 | 22 2 | (-) 45 | 0.003370 |
| 5 3 1 2 | 1 1 1 1 | 1 3 | (-) 47 | 0.003370 |
| 5 3 1 2 | 6 1 1 1 | 6 3 | (-) 52 | -0.003253 |
| 5 3 1 2 | 1 1 2 1 | 7 3 | (-) 53 | 0.003218 |
| 5 3 1 2 | 2 1 2 1 | 8 3 | (-) 54 | -0.003253 |
| 5 3 1 2 | 3 1 2 1 | 9 3 | (-) 55 | 0.003218 |
| 7 3 3 2 | 1 2 1 1 | 16 4 | (+) 85 | -0.004581 |
| 1 3 5 2 | 1 2 1 1 | 19 4 | (-) 88 | -0.005051 |
| 1 3 5 2 | 2 2 1 1 | 20 4 | (-) 89 | 0.003367 |
| 1 3 5 2 | 3 2 1 1 | 21 4 | (-) 90 | -0.006652 |
| 5 2 1 3 | 3 1 1 1 | 3 5 | (-) 95 | 0.004015 |
| 5 2 1 3 | 4 1 1 1 | 4 5 | (-) 96 | -0.004876 |
| 5 2 1 3 | 5 1 1 1 | 5 5 | (-) 97 | 0.005013 |
| 5 2 1 3 | 1 2 1 1 | 1 6 | (+) 116 | 0.003455 |
| 5 2 1 3 | 1 2 1 1 | 1 6 | (-) 116 | 0.005013 |
| 5 2 1 3 | 3 2 1 1 | 3 6 | (-) 118 | 0.004015 |
| 6 2 2 3 | 2 1 1 1 | 14 5 | (+) 106 | -0.004581 |
| 6 2 2 3 | 2 2 1 1 | 14 6 | (-) 129 | 0.003115 |
| 7 2 3 3 | 1 1 1 1 | 16 5 | (+) 108 | 0.007536 |
| 7 2 3 3 | 1 1 1 1 | 16 5 | (-) 108 | 0.003367 |
| 7 2 3 3 | 2 1 1 1 | 17 5 | (+) 109 | -0.003168 |
| 7 2 3 3 | 2 1 1 1 | 17 5 | (-) 109 | -0.006652 |
| 7 2 3 3 | 1 2 1 1 | 16 6 | (-) 131 | 0.003115 |
| 1 2 5 3 | 1 1 1 1 | 19 5 | (-) 111 | -0.005051 |
| 1 2 5 3 | 5 1 1 1 | 23 5 | (+) 115 | 0.003864 |
| 1 2 5 3 | 5 1 1 1 | 23 5 | (-) 115 | -0.004876 |
| 1 2 5 3 | 3 2 1 1 | 21 6 | (-) 136 | -0.003733 |
| 1 2 5 3 | 4 2 1 1 | 22 6 | (-) 137 | 0.004795 |
| 1 2 5 3 | 5 2 1 1 | 23 6 | (-) 138 | -0.003733 |
| 5 8 1 5 | 1 1 1 1 | 1 7 | (-) 139 | 0.004795 |
| 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 162 | 0.004883 |
| 6 3 1 1 | 2 1 1 1 | 2 1 | (-) 163 | 0.004463 |
| 6 3 1 1 | 3 1 1 1 | 3 1 | (-) 164 | -0.003982 |
| 6 3 1 1 | 1 1 2 1 | 4 1 | (-) 165 | -0.004278 |
| 6 3 1 1 | 2 1 2 1 | 5 1 | (-) 166 | -0.011208 |
| 6 3 1 1 | 3 2 1 1 | 3 2 | (-) 179 | 0.003399 |
| 6 3 1 1 | 3 2 2 2 | 6 4 | (-) 212 | 0.003063 |
| 5 3 2 1 | 2 1 1 1 | 8 1 | (-) 169 | -0.006500 |
| 5 3 2 1 | 3 1 1 1 | 9 1 | (-) 170 | -0.002967 |
| 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | -0.006163 |
| 5 3 2 1 | 6 1 1 1 | 12 1 | (-) 173 | 0.005182 |
| 5 3 2 1 | 4 1 1 2 | 10 3 | (+) 201 | -0.003172 |
| 5 3 2 1 | 5 1 1 2 | 11 3 | (+) 202 | -0.003434 |
| 8 3 3 1 | 1 1 1 2 | 13 3 | (-) 204 | -0.004169 |
| 2 3 5 1 | 1 1 1 2 | 14 3 | (-) 205 | -0.007802 |
| 2 3 5 1 | 2 1 1 2 | 15 3 | (-) 206 | -0.004384 |
| 6 4 1 2 | 3 1 1 1 | 3 5 | (-) 224 | -0.003131 |
| 6 1 1 3 | 1 2 2 1 | 4 7 | (-) 255 | 0.003047 |
| 6 1 1 3 | 2 2 2 1 | 5 7 | (+) 256 | -0.003468 |
| 6 1 1 3 | 3 3 1 1 | 3 8 | (+) 269 | 0.003557 |
| 6 1 1 3 | 1 4 1 1 | 1 9 | (-) 282 | 0.003075 |
| 6 1 1 3 | 2 4 1 1 | 2 9 | (-) 283 | 0.003917 |
| 5 1 2 3 | 5 1 1 1 | 11 6 | (-) 247 | 0.004201 |
| 5 1 2 3 | 1 3 1 1 | 7 8 | (-) 273 | -0.005422 |
| 5 1 2 3 | 4 3 1 1 | 10 8 | (+) 276 | 0.003882 |
| 5 1 2 3 | 4 3 1 1 | 10 8 | (-) 276 | -0.006723 |
| 5 1 2 3 | 2 4 1 1 | 8 9 | (+) 289 | -0.003305 |
| 8 1 3 3 | 1 2 1 1 | 13 7 | (+) 264 | 0.003980 |
| 2 1 5 3 | 1 1 1 1 | 14 6 | (+) 250 | -0.005894 |
| 2 1 5 3 | 1 1 1 1 | 14 6 | (-) 250 | 0.009467 |
| 2 1 5 3 | 2 1 1 1 | 15 6 | (+) 251 | -0.003857 |
| 2 1 5 3 | 2 1 1 1 | 15 6 | (-) 251 | -0.005168 |
| 6 7 1 5 | 2 2 1 1 | 2 12 | (-) 328 | 0.009402 |
| 6 7 1 5 | 3 2 1 1 | 3 12 | (-) 329 | -0.003115 |
| 5 7 2 5 | 3 3 1 1 | 9 13 | (+) 350 | -0.003247 |
| 8 7 3 5 | 1 3 1 1 | 13 13 | (-) 354 | 0.005188 |
| 2 7 5 5 | 1 1 1 1 | 14 11 | (-) 325 | 0.003423 |
| 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 357 | 0.004883 |
| 7 2 1 1 | 2 1 1 1 | 2 1 | (-) 358 | 0.004463 |
| 7 2 1 1 | 3 1 1 1 | 3 1 | (-) 359 | -0.003982 |
| 7 2 1 1 | 1 1 2 1 | 4 1 | (-) 360 | -0.004278 |
| 7 2 1 1 | 1 2 2 2 | 4 4 | (-) 405 | -0.007802 |
| 7 2 1 1 | 3 2 2 2 | 6 4 | (-) 407 | 0.003063 |
| 8 2 2 1 | 1 1 1 1 | 7 1 | (-) 363 | 0.006500 |
| 5 2 3 1 | 1 1 1 1 | 8 1 | (-) 364 | -0.002967 |
| 5 2 3 1 | 3 1 1 1 | 10 1 | (-) 366 | -0.011208 |
| 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | -0.006163 |
| 5 2 3 1 | 5 1 1 1 | 12 1 | (-) 368 | 0.005182 |
| 5 2 3 1 | 1 2 1 1 | 8 2 | (-) 379 | 0.003399 |
| 5 2 3 1 | 3 1 1 2 | 10 3 | (+) 396 | -0.003172 |
| 5 2 3 1 | 4 1 1 2 | 11 3 | (+) 397 | -0.003434 |
| 5 2 3 1 | 6 1 1 2 | 13 3 | (-) 399 | -0.004169 |
| 3 2 5 1 | 1 1 1 2 | 14 3 | (-) 400 | -0.004384 |
| 7 1 1 2 | 3 1 1 1 | 3 5 | (-) 419 | -0.003131 |
| 7 1 1 2 | 2 4 1 1 | 2 8 | (-) 463 | 0.003047 |
| 7 1 1 2 | 3 4 1 1 | 3 8 | (+) 464 | -0.003468 |
| 7 1 1 2 | 1 5 1 1 | 1 9 | (+) 477 | 0.003557 |
| 7 1 1 2 | 1 5 2 1 | 4 9 | (-) 480 | 0.005422 |
| 5 1 3 2 | 3 2 1 1 | 10 6 | (-) 441 | -0.003423 |
| 5 1 3 2 | 1 3 1 1 | 8 7 | (-) 454 | -0.004201 |
| 5 1 3 2 | 5 3 1 1 | 12 7 | (+) 458 | -0.005895 |
| 5 1 3 2 | 5 3 1 1 | 12 7 | (-) 458 | 0.009467 |
| 5 1 3 2 | 6 3 1 1 | 13 7 | (+) 459 | -0.003857 |
| 5 1 3 2 | 6 3 1 1 | 13 7 | (-) 459 | -0.005168 |
| 5 1 3 2 | 4 4 1 1 | 11 8 | (+) 472 | 0.003980 |
| 5 1 3 2 | 1 5 1 1 | 8 9 | (+) 484 | 0.003882 |
| 5 1 3 2 | 1 5 1 1 | 8 9 | (-) 484 | -0.006723 |
| 3 1 5 2 | 1 2 1 1 | 14 6 | (-) 445 | 0.009402 |
| 3 1 5 2 | 2 2 1 1 | 15 6 | (-) 446 | -0.003115 |
| 3 1 5 2 | 1 5 1 1 | 14 9 | (-) 490 | -0.003075 |
| 7 4 1 3 | 2 1 2 1 | 5 10 | (-) 496 | -0.003917 |
| 7 4 1 3 | 3 1 2 1 | 6 10 | (+) 497 | 0.003305 |
| 5 6 3 5 | 1 3 1 1 | 8 13 | (+) 544 | -0.003247 |
| 5 6 3 5 | 6 3 1 1 | 13 13 | (-) 549 | 0.005188 |
| 8 1 1 1 | 1 1 1 2 | 1 6 | (+) 597 | 0.005457 |
| 8 1 1 1 | 1 1 1 2 | 1 6 | (-) 597 | -0.009755 |
| 8 1 1 1 | 1 2 1 2 | 1 7 | (-) 606 | -0.007738 |
| 8 1 1 1 | 1 4 1 2 | 1 9 | (-) 624 | 0.008376 |
| 7 1 2 1 | 3 5 1 1 | 5 5 | (+) 592 | -0.004401 |
| 7 1 2 1 | 1 1 1 2 | 3 6 | (+) 599 | 0.003124 |
| 7 1 2 1 | 1 1 1 2 | 3 6 | (-) 599 | 0.004953 |
| 7 1 2 1 | 2 1 1 2 | 4 6 | (+) 600 | 0.002997 |
| 7 1 2 1 | 2 1 1 2 | 4 6 | (-) 600 | -0.003617 |
| 7 1 2 1 | 1 2 1 2 | 3 7 | (-) 608 | 0.005285 |
| 7 1 2 1 | 2 2 1 2 | 4 7 | (-) 609 | 0.006507 |
| 7 1 2 1 | 1 3 1 2 | 3 8 | (+) 617 | 0.003764 |
| 7 1 2 1 | 1 3 1 2 | 3 8 | (-) 617 | -0.004024 |
| 7 1 2 1 | 2 3 1 2 | 4 8 | (+) 618 | -0.004806 |
| 7 1 2 1 | 2 3 1 2 | 4 8 | (-) 618 | 0.007741 |
| 7 1 2 1 | 1 4 1 2 | 3 9 | (-) 626 | -0.006476 |
| 7 1 2 1 | 2 4 1 2 | 4 9 | (-) 627 | 0.005432 |
| 6 1 3 1 | 2 5 1 1 | 7 5 | (+) 594 | 0.004551 |
| 6 1 3 1 | 2 5 1 1 | 7 5 | (-) 594 | 0.006680 |
| 6 1 3 1 | 1 1 1 2 | 6 6 | (-) 602 | 0.012008 |
| 6 1 3 1 | 2 1 1 2 | 7 6 | (-) 603 | 0.005973 |
| 6 1 3 1 | 3 1 1 2 | 8 6 | (-) 604 | 0.007895 |
| 6 1 3 1 | 3 3 1 2 | 8 8 | (-) 622 | 0.004686 |
| 4 1 5 1 | 1 1 1 2 | 9 6 | (-) 605 | 0.004566 |
| 8 2 1 2 | 1 2 2 1 | 2 12 | (+) 652 | -0.004401 |
| 7 2 2 2 | 2 2 1 1 | 4 12 | (+) 654 | -0.004551 |
| 7 2 2 2 | 2 2 1 1 | 4 12 | (-) 654 | -0.006680 |
| 6 2 3 2 | 2 2 1 1 | 7 12 | (+) 657 | 0.005457 |
| 6 2 3 2 | 2 2 1 1 | 7 12 | (-) 657 | -0.009755 |
| 4 2 5 2 | 1 2 1 1 | 9 12 | (+) 659 | -0.003124 |
| 4 2 5 2 | 1 2 1 1 | 9 12 | (-) 659 | -0.004953 |
| 8 3 1 3 | 1 1 1 1 | 1 13 | (+) 660 | 0.002997 |
| 8 3 1 3 | 1 1 1 1 | 1 13 | (-) 660 | -0.003617 |
| 8 3 1 3 | 1 2 1 1 | 1 14 | (-) 669 | -0.006507 |
| 7 3 2 3 | 1 1 1 1 | 3 13 | (+) 662 | -0.007536 |
| 7 3 2 3 | 1 1 1 1 | 3 13 | (-) 662 | 0.007895 |
| 7 3 2 3 | 2 1 1 1 | 4 13 | (+) 663 | 0.003168 |
| 7 3 2 3 | 2 1 1 1 | 4 13 | (-) 663 | 0.004566 |
| 7 3 2 3 | 3 1 1 1 | 5 13 | (-) 664 | 0.012008 |
| 6 3 3 3 | 1 1 1 1 | 6 13 | (-) 665 | 0.005973 |
| 6 3 3 3 | 2 1 1 1 | 7 13 | (-) 666 | -0.007738 |
| 4 3 5 3 | 1 1 1 1 | 9 13 | (-) 668 | 0.005285 |
| 4 3 5 3 | 1 2 1 1 | 9 14 | (+) 677 | 0.003764 |
| 4 3 5 3 | 1 2 1 1 | 9 14 | (-) 677 | -0.004024 |
| 8 5 1 5 | 1 1 1 1 | 1 15 | (+) 678 | -0.004806 |
| 8 5 1 5 | 1 1 1 1 | 1 15 | (-) 678 | 0.007741 |
| 8 5 1 5 | 1 2 1 1 | 1 16 | (-) 687 | 0.005432 |
| 7 5 2 5 | 3 1 1 1 | 5 15 | (+) 682 | -0.003864 |
| 7 5 2 5 | 3 1 1 1 | 5 15 | (-) 682 | 0.008376 |
| 6 5 3 5 | 1 1 1 1 | 6 15 | (+) 683 | -0.003455 |
| 6 5 3 5 | 2 1 1 1 | 7 15 | (-) 684 | 0.004686 |
| 4 5 5 5 | 1 1 1 1 | 9 15 | (-) 686 | -0.006476 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9811
Printed all single excitations greater than 0.199459
Printed all double excitations greater than 0.002940
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.7698 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0612 %
Double Excitation Contribution (+/-): 0.1284 % / 0.8104 %
||T1||/||T2|| : 10.2725
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 | | -0.694081 |
| 7 2 | 1 1 | 3 | | 0.694081 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | 0.035041 |
| 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | -0.035041 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9828
Printed all single excitations greater than 0.199059
Printed all double excitations greater than 0.019378
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.3429 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.8822 %
Double Excitation Contribution (+/-): 0.4833 % / 97.6345 %
||T1||/||T2|| : 0.1385
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 5 | 1 1 | 9 | | 0.102823 |
| 8 1 | 1 2 | 2 | | -0.090229 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | -0.678297 |
| 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | -0.678298 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9690
Printed all single excitations greater than 0.027439
Printed all double excitations greater than 0.198109
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 20
Number of t2 amplitudes : 981
Total number of amplitudes in ccsd : 1001
Iter. 1: Coupled cluster RSTAR energy : -108.6254756684739675
Iter. 1: Coupled cluster CC3 energy : -108.6309521307173895
Iter. 2: Coupled cluster CC3 energy : -108.6310799411115369
Iter. 3: Coupled cluster CC3 energy : -108.6311827521443121
Iter. 4: Coupled cluster CC3 energy : -108.6311830203788276
Iter. 5: Coupled cluster CC3 energy : -108.6311833308362083
Iter. 6: Coupled cluster CC3 energy : -108.6311833702009011
Iter. 7: Coupled cluster CC3 energy : -108.6311833878090169
Iter. 8: Coupled cluster CC3 energy : -108.6311833959804147
CC3 energy converged to within 0.10D-07 is -108.631183395980
Final 2-norm of the CC vector function: 2.24747860D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -108.3737804655
Total RSTAR energy: -108.6254756685
Total CC3 energy: -108.6311833960
+--------------------------------------------+
! 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: 1001
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= 1.093606
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.9163381411 24.9348292226
2 0.9778935760 26.6098378132
3 1.0718713756 29.1671038256
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -107.714845254921613
@@ 1 2 -107.653289819971647
@@ 1 3 -107.559312020361475
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 24.9348 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3459 %
Double Excitation Contribution : 5.6541 %
||T1||/||T2|| : 4.0849
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 6 | | 0.348528 |
| 5 5 | 1 1 | 15 | | 0.869191 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 1 2 | 15 6 | 111 | 0.054752 |
| 5 1 5 1 | 1 2 1 2 | 15 7 | 112 | -0.053924 |
| 5 5 5 5 | 1 1 1 1 | 15 15 | 120 | 0.056274 |
| 6 5 2 1 | 1 1 1 2 | 13 7 | 505 | 0.075023 |
| 7 5 3 1 | 1 1 1 2 | 16 7 | 547 | 0.075023 |
| 1 5 5 1 | 2 1 1 2 | 20 7 | 617 | -0.049826 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9486
Printed all single excitations greater than 0.194264
Printed all double excitations greater than 0.047557
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.6098 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0228 %
Double Excitation Contribution : 6.9772 %
||T1||/||T2|| : 3.6514
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 6 | | 0.877116 |
| 5 5 | 1 1 | 15 | | -0.367551 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 7 6 | 27 | -0.064831 |
| 6 5 2 1 | 1 1 1 2 | 13 7 | 505 | -0.072228 |
| 7 5 3 1 | 1 1 1 2 | 16 7 | 547 | -0.072228 |
| 1 6 5 2 | 1 1 1 1 | 19 13 | 604 | 0.097505 |
| 1 7 5 3 | 1 1 1 1 | 19 16 | 607 | 0.097505 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9685
Printed all single excitations greater than 0.192897
Printed all double excitations greater than 0.052829
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.1671 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 11.2945 %
Double Excitation Contribution : 88.7055 %
||T1||/||T2|| : 0.3568
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 6 | | -0.075739 |
| 1 1 | 2 2 | 7 | | -0.267096 |
| 2 2 | 1 1 | 11 | | 0.084707 |
| 3 3 | 1 1 | 13 | | 0.084707 |
| 5 5 | 1 1 | 15 | | 0.138181 |
+-----------------------------------------------------------------------------+
| 6 6 5 5 | 1 1 1 1 | 11 11 | 276 | 0.367801 |
| 7 7 5 5 | 1 1 1 1 | 11 11 | 367 | 0.367801 |
| 6 6 1 1 | 1 1 2 2 | 4 4 | 706 | -0.507231 |
| 7 7 1 1 | 1 1 2 2 | 4 4 | 826 | -0.507231 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9464
Printed all single excitations greater than 0.067215
Printed all double excitations greater than 0.188367
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= 1.071871
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.916341 24.934911
2 0.977897 26.609918
3 1.072287 29.178425
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= 1.072287
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.916341 24.934917
2 0.977897 26.609929
3 1.072281 29.178239
Converged root to diff. 0.000007 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -107.558902807629366
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 24.9349 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3531 %
Double Excitation Contribution : 5.6469 %
||T1||/||T2|| : 4.0876
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 6 | | 0.348571 |
| 5 5 | 1 1 | 15 | | 0.869212 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 1 2 | 15 6 | 111 | 0.054737 |
| 5 1 5 1 | 1 2 1 2 | 15 7 | 112 | -0.053901 |
| 5 5 5 5 | 1 1 1 1 | 15 15 | 120 | 0.056235 |
| 6 5 2 1 | 1 1 1 2 | 13 7 | 505 | 0.074955 |
| 7 5 3 1 | 1 1 1 2 | 16 7 | 547 | 0.074955 |
| 1 5 5 1 | 2 1 1 2 | 20 7 | 617 | -0.049804 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9486
Printed all single excitations greater than 0.194271
Printed all double excitations greater than 0.047527
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.6099 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0354 %
Double Excitation Contribution : 6.9646 %
||T1||/||T2|| : 3.6549
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 6 | | 0.877162 |
| 5 5 | 1 1 | 15 | | -0.367628 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 7 6 | 27 | -0.064787 |
| 6 5 2 1 | 1 1 1 2 | 13 7 | 505 | -0.072141 |
| 7 5 3 1 | 1 1 1 2 | 16 7 | 547 | -0.072141 |
| 1 6 5 2 | 1 1 1 1 | 19 13 | 604 | 0.097431 |
| 1 7 5 3 | 1 1 1 1 | 19 16 | 607 | 0.097431 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9686
Printed all single excitations greater than 0.192910
Printed all double excitations greater than 0.052781
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.1782 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 11.6659 %
Double Excitation Contribution : 88.3341 %
||T1||/||T2|| : 0.3634
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 6 | | -0.075637 |
| 1 1 | 2 2 | 7 | | -0.273418 |
| 2 2 | 1 1 | 11 | | 0.086242 |
| 3 3 | 1 1 | 13 | | 0.086242 |
| 5 5 | 1 1 | 15 | | 0.137377 |
+-----------------------------------------------------------------------------+
| 6 6 5 5 | 1 1 1 1 | 11 11 | 276 | 0.367083 |
| 7 7 5 5 | 1 1 1 1 | 11 11 | 367 | 0.367083 |
| 6 6 1 1 | 1 1 2 2 | 4 4 | 706 | -0.505861 |
| 7 7 1 1 | 1 1 2 2 | 4 4 | 826 | -0.505861 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9463
Printed all single excitations greater than 0.068311
Printed all double excitations greater than 0.187972
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.977897
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.916347 24.935072
2 0.977898 26.609962
Converged root to diff. -0.000001 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -107.653285257819803
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 24.9351 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3862 %
Double Excitation Contribution : 5.6138 %
||T1||/||T2|| : 4.1004
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 6 | | 0.348680 |
| 5 5 | 1 1 | 15 | | 0.869391 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 1 2 | 15 6 | 111 | 0.054673 |
| 5 1 5 1 | 1 2 1 2 | 15 7 | 112 | -0.053817 |
| 5 5 5 5 | 1 1 1 1 | 15 15 | 120 | 0.056067 |
| 6 5 2 1 | 1 1 1 2 | 13 7 | 505 | 0.074599 |
| 7 5 3 1 | 1 1 1 2 | 16 7 | 547 | 0.074599 |
| 1 5 5 1 | 2 1 1 2 | 20 7 | 617 | -0.049742 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9487
Printed all single excitations greater than 0.194305
Printed all double excitations greater than 0.047387
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.6100 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0923 %
Double Excitation Contribution : 6.9077 %
||T1||/||T2|| : 3.6710
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 6 | | 0.877387 |
| 5 5 | 1 1 | 15 | | -0.367853 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 7 6 | 27 | -0.064612 |
| 6 5 2 1 | 1 1 1 2 | 13 7 | 505 | -0.071686 |
| 7 5 3 1 | 1 1 1 2 | 16 7 | 547 | -0.071686 |
| 1 6 5 2 | 1 1 1 1 | 19 13 | 604 | 0.097066 |
| 1 7 5 3 | 1 1 1 1 | 19 16 | 607 | 0.097066 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9687
Printed all single excitations greater than 0.192969
Printed all double excitations greater than 0.052565
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.916347
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.916351 24.935182
Converged root to diff. -0.000004 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -107.714832272976352
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 24.9352 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4043 %
Double Excitation Contribution : 5.5957 %
||T1||/||T2|| : 4.1074
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 6 | | 0.348649 |
| 5 5 | 1 1 | 15 | | 0.869526 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 1 2 | 15 6 | 111 | 0.054622 |
| 5 1 5 1 | 1 2 1 2 | 15 7 | 112 | -0.053766 |
| 5 5 5 5 | 1 1 1 1 | 15 15 | 120 | 0.055965 |
| 6 5 2 1 | 1 1 1 2 | 13 7 | 505 | 0.074384 |
| 7 5 3 1 | 1 1 1 2 | 16 7 | 547 | 0.074384 |
| 1 5 5 1 | 2 1 1 2 | 20 7 | 617 | -0.049711 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9488
Printed all single excitations greater than 0.194324
Printed all double excitations greater than 0.047310
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1982
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= 1.013726
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8251994249 22.4548186021
2 0.9584984633 26.0820699492
3 1.0127950749 27.5595559079
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -107.805983971031978
@@ 1 2 -107.672684932692206
@@ 1 3 -107.618388321121529
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.4548 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1766 %
Double Excitation Contribution (+/-): 0.1441 % / 0.6793 %
||T1||/||T2|| : 10.9751
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 6 | | 0.500063 |
| 1 1 | 2 2 | 7 | | -0.238633 |
| 5 5 | 1 1 | 15 | | 0.819252 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.024055 |
| 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | 0.024055 |
| 5 6 2 1 | 1 1 1 2 | 7 4 | (-) 721 | -0.022552 |
| 5 7 3 1 | 1 1 1 2 | 8 4 | (-) 848 | -0.022552 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9901
Printed all single excitations greater than 0.199175
Printed all double excitations greater than 0.018148
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.0821 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2410 %
Double Excitation Contribution (+/-): 0.3891 % / 1.3699 %
||T1||/||T2|| : 7.4733
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 6 | | 0.825346 |
| 1 1 | 2 2 | 7 | | 0.350040 |
| 5 5 | 1 1 | 15 | | -0.375243 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 1 2 | 15 6 | (-) 111 | 0.031096 |
| 6 1 5 2 | 1 1 1 1 | 11 5 | (+) 270 | -0.026666 |
| 7 1 5 3 | 1 1 1 1 | 11 6 | (+) 362 | -0.026666 |
| 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | -0.031200 |
| 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | -0.031200 |
| 1 6 5 2 | 1 1 1 1 | 19 13 | (-) 604 | -0.044296 |
| 1 7 5 3 | 1 1 1 1 | 19 16 | (-) 607 | -0.044296 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9761
Printed all single excitations greater than 0.198233
Printed all double excitations greater than 0.026525
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.5596 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0534 %
Double Excitation Contribution (+/-): 0.5345 % / 1.4121 %
||T1||/||T2|| : 7.0973
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 6 | | -0.224146 |
| 1 1 | 2 2 | 7 | | 0.704498 |
| 2 2 | 1 1 | 11 | | 0.376694 |
| 3 3 | 1 1 | 13 | | 0.376694 |
| 5 5 | 1 1 | 15 | | 0.377744 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.035258 |
| 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | 0.035258 |
| 1 6 5 2 | 2 1 1 1 | 20 13 | (-) 623 | -0.038257 |
| 1 7 5 3 | 2 1 1 1 | 20 16 | (-) 626 | -0.038257 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9892
Printed all single excitations greater than 0.198044
Printed all double excitations greater than 0.027904
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= 1.012795
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.825199 22.454807
2 0.958497 26.082017
3 1.012793 27.559500
Converged root to diff. 0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -107.618390374947396
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.4548 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1766 %
Double Excitation Contribution (+/-): 0.1441 % / 0.6793 %
||T1||/||T2|| : 10.9751
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 6 | | 0.500061 |
| 1 1 | 2 2 | 7 | | -0.238632 |
| 5 5 | 1 1 | 15 | | 0.819254 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.024055 |
| 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | 0.024055 |
| 5 6 2 1 | 1 1 1 2 | 7 4 | (-) 721 | -0.022552 |
| 5 7 3 1 | 1 1 1 2 | 8 4 | (-) 848 | -0.022552 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9901
Printed all single excitations greater than 0.199175
Printed all double excitations greater than 0.018148
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.0820 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2410 %
Double Excitation Contribution (+/-): 0.3891 % / 1.3699 %
||T1||/||T2|| : 7.4733
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 6 | | 0.825352 |
| 1 1 | 2 2 | 7 | | 0.350026 |
| 5 5 | 1 1 | 15 | | -0.375248 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 1 2 | 15 6 | (-) 111 | 0.031097 |
| 6 1 5 2 | 1 1 1 1 | 11 5 | (+) 270 | -0.026666 |
| 7 1 5 3 | 1 1 1 1 | 11 6 | (+) 362 | -0.026666 |
| 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | -0.031201 |
| 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | -0.031201 |
| 1 6 5 2 | 1 1 1 1 | 19 13 | (-) 604 | -0.044297 |
| 1 7 5 3 | 1 1 1 1 | 19 16 | (-) 607 | -0.044297 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9761
Printed all single excitations greater than 0.198233
Printed all double excitations greater than 0.026526
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.5595 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0535 %
Double Excitation Contribution (+/-): 0.5345 % / 1.4121 %
||T1||/||T2|| : 7.0974
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 6 | | -0.224130 |
| 1 1 | 2 2 | 7 | | 0.704507 |
| 2 2 | 1 1 | 11 | | 0.376697 |
| 3 3 | 1 1 | 13 | | 0.376697 |
| 5 5 | 1 1 | 15 | | 0.377730 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.035257 |
| 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | 0.035257 |
| 1 6 5 2 | 2 1 1 1 | 20 13 | (-) 623 | -0.038257 |
| 1 7 5 3 | 2 1 1 1 | 20 16 | (-) 626 | -0.038257 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9892
Printed all single excitations greater than 0.198044
Printed all double excitations greater than 0.027904
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.958497
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.825203 22.454903
2 0.958485 26.081693
Converged root to diff. 0.000012 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -107.672698794946356
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.4549 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1780 %
Double Excitation Contribution (+/-): 0.1438 % / 0.6782 %
||T1||/||T2|| : 10.9842
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 6 | | 0.500042 |
| 1 1 | 2 2 | 7 | | -0.238590 |
| 5 5 | 1 1 | 15 | | 0.819288 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.024014 |
| 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | 0.024014 |
| 5 6 2 1 | 1 1 1 2 | 7 4 | (-) 721 | -0.022532 |
| 5 7 3 1 | 1 1 1 2 | 8 4 | (-) 848 | -0.022532 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9901
Printed all single excitations greater than 0.199176
Printed all double excitations greater than 0.018133
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.0817 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2466 %
Double Excitation Contribution (+/-): 0.3877 % / 1.3658 %
||T1||/||T2|| : 7.4854
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 6 | | 0.825414 |
| 1 1 | 2 2 | 7 | | 0.349953 |
| 5 5 | 1 1 | 15 | | -0.375277 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 1 2 | 15 6 | (-) 111 | 0.031043 |
| 6 1 5 2 | 1 1 1 1 | 11 5 | (+) 270 | -0.026604 |
| 7 1 5 3 | 1 1 1 1 | 11 6 | (+) 362 | -0.026604 |
| 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | -0.031110 |
| 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | -0.031110 |
| 1 6 5 2 | 1 1 1 1 | 19 13 | (-) 604 | -0.044211 |
| 1 7 5 3 | 1 1 1 1 | 19 16 | (-) 607 | -0.044211 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9761
Printed all single excitations greater than 0.198239
Printed all double excitations greater than 0.026484
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.825203
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.825219 22.455347
Converged root to diff. -0.000016 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -107.805964556797392
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.4553 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1819 %
Double Excitation Contribution (+/-): 0.1431 % / 0.6750 %
||T1||/||T2|| : 11.0110
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 6 | | 0.499985 |
| 1 1 | 2 2 | 7 | | -0.238529 |
| 5 5 | 1 1 | 15 | | 0.819369 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.023906 |
| 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | 0.023906 |
| 5 6 2 1 | 1 1 1 2 | 7 4 | (-) 721 | -0.022444 |
| 5 7 3 1 | 1 1 1 2 | 8 4 | (-) 848 | -0.022444 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9902
Printed all single excitations greater than 0.199180
Printed all double excitations greater than 0.018089
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 844
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= 1.133524
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6282916146 17.0966845221
2 0.9453946413 25.7254968135
3 1.1297891008 30.7431252968
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.002891781333517
@@ 2 2 -107.685788754714963
@@ 2 3 -107.501394295228337
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.0967 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8780 %
Double Excitation Contribution : 7.1220 %
||T1||/||T2|| : 3.6112
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 11 | | 0.954183 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.162315 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.105325 |
| 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | 0.059764 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9754
Printed all single excitations greater than 0.192746
Printed all double excitations greater than 0.053374
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.7255 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5646 %
Double Excitation Contribution : 5.4354 %
||T1||/||T2|| : 4.1711
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 3 | | 0.967531 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 4 4 1 1 | 8 4 | 47 | -0.072830 |
| 6 5 5 5 | 2 2 1 1 | 12 16 | 207 | -0.051730 |
| 6 5 1 1 | 1 6 1 1 | 1 6 | 427 | 0.051725 |
| 5 1 2 5 | 6 3 1 1 | 12 21 | 663 | 0.082211 |
| 2 1 5 5 | 2 3 1 1 | 15 21 | 666 | 0.087310 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9804
Printed all single excitations greater than 0.194489
Printed all double excitations greater than 0.046628
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.7431 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4038 %
Double Excitation Contribution : 4.5962 %
||T1||/||T2|| : 4.5560
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 5 | | 0.971319 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 3 1 2 | 2 8 | 93 | -0.050516 |
| 2 1 1 1 | 2 3 2 2 | 4 8 | 95 | 0.062730 |
| 1 1 2 1 | 4 2 1 2 | 8 7 | 86 | 0.066964 |
| 6 1 5 1 | 3 2 1 2 | 13 7 | 91 | -0.067260 |
| 6 5 5 5 | 1 2 1 1 | 11 16 | 206 | 0.059732 |
| 6 5 1 1 | 1 5 1 2 | 1 11 | 502 | -0.043649 |
| 5 5 2 1 | 1 5 1 2 | 7 11 | 508 | 0.047629 |
| 8 5 3 1 | 1 6 1 1 | 13 6 | 439 | 0.061043 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9851
Printed all single excitations greater than 0.195350
Printed all double excitations greater than 0.042877
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= 1.129789
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.628292 17.096699
2 0.945393 25.725457
3 1.129793 30.743239
Converged root to diff. -0.000004 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -107.501390111904229
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.0967 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8780 %
Double Excitation Contribution : 7.1220 %
||T1||/||T2|| : 3.6112
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 11 | | 0.954183 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.162315 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.105325 |
| 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | 0.059764 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9754
Printed all single excitations greater than 0.192746
Printed all double excitations greater than 0.053374
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.7255 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5646 %
Double Excitation Contribution : 5.4354 %
||T1||/||T2|| : 4.1711
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 3 | | 0.967531 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 4 4 1 1 | 8 4 | 47 | -0.072830 |
| 6 5 5 5 | 2 2 1 1 | 12 16 | 207 | -0.051730 |
| 6 5 1 1 | 1 6 1 1 | 1 6 | 427 | 0.051725 |
| 5 1 2 5 | 6 3 1 1 | 12 21 | 663 | 0.082211 |
| 2 1 5 5 | 2 3 1 1 | 15 21 | 666 | 0.087310 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9804
Printed all single excitations greater than 0.194489
Printed all double excitations greater than 0.046628
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.7432 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4039 %
Double Excitation Contribution : 4.5961 %
||T1||/||T2|| : 4.5560
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 5 | | 0.971319 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 3 1 2 | 2 8 | 93 | -0.050516 |
| 2 1 1 1 | 2 3 2 2 | 4 8 | 95 | 0.062730 |
| 1 1 2 1 | 4 2 1 2 | 8 7 | 86 | 0.066964 |
| 6 1 5 1 | 3 2 1 2 | 13 7 | 91 | -0.067260 |
| 6 5 5 5 | 1 2 1 1 | 11 16 | 206 | 0.059732 |
| 6 5 1 1 | 1 5 1 2 | 1 11 | 502 | -0.043649 |
| 5 5 2 1 | 1 5 1 2 | 7 11 | 508 | 0.047629 |
| 8 5 3 1 | 1 6 1 1 | 13 6 | 439 | 0.061043 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9851
Printed all single excitations greater than 0.195350
Printed all double excitations greater than 0.042877
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.945393
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.628364 17.098644
2 0.945395 25.725500
Converged root to diff. -0.000002 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -107.685788649066083
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.0986 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9535 %
Double Excitation Contribution : 7.0465 %
||T1||/||T2|| : 3.6320
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 11 | | 0.954597 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.161133 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.104441 |
| 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | 0.059329 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.192825
Printed all double excitations greater than 0.053091
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.7255 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6188 %
Double Excitation Contribution : 5.3812 %
||T1||/||T2|| : 4.1932
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 3 | | 0.967819 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 4 4 1 1 | 8 4 | 47 | -0.072512 |
| 6 5 5 5 | 2 2 1 1 | 12 16 | 207 | -0.051380 |
| 6 5 1 1 | 1 6 1 1 | 1 6 | 427 | 0.051127 |
| 5 1 2 5 | 6 3 1 1 | 12 21 | 663 | 0.081689 |
| 2 1 5 5 | 2 3 1 1 | 15 21 | 666 | 0.086709 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9805
Printed all single excitations greater than 0.194544
Printed all double excitations greater than 0.046395
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.628364
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.628485 17.101943
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.628485
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.628485 17.101943
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -108.002698543886609
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.1019 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0614 %
Double Excitation Contribution : 6.9386 %
||T1||/||T2|| : 3.6623
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 11 | | 0.955187 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.159434 |
| 5 5 2 1 | 2 6 1 1 | 8 6 | 434 | -0.052794 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.103191 |
| 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | 0.058688 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.192937
Printed all double excitations greater than 0.052682
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1675
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= 1.107731
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5266710688 14.3314488052
2 0.9181854057 24.9850958515
3 1.1046233145 30.0583294188
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.104512327188658
@@ 2 2 -107.712997990242556
@@ 2 3 -107.526560081457305
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.3314 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7833 %
Double Excitation Contribution (+/-): 0.2020 % / 1.0147 %
||T1||/||T2|| : 9.0107
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 11 | | 0.980009 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.028618 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.028383 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | -0.052186 |
| 5 5 2 1 | 5 6 1 1 | 11 6 | (-) 437 | 0.023217 |
| 2 5 5 1 | 1 6 1 1 | 14 6 | (-) 440 | 0.027135 |
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | -0.023670 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.198780
Printed all double excitations greater than 0.022060
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.9851 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5822 %
Double Excitation Contribution (+/-): 0.2643 % / 1.1535 %
||T1||/||T2|| : 8.3387
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 3 | | 0.981922 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 1 3 2 1 | 3 17 | (+) 211 | -0.023894 |
| 2 5 1 5 | 1 3 2 1 | 3 17 | (-) 211 | 0.024994 |
| 6 1 1 5 | 1 4 2 1 | 4 22 | (-) 670 | 0.023892 |
| 5 1 2 5 | 6 3 1 1 | 12 21 | (-) 663 | -0.042224 |
| 2 1 5 5 | 2 3 1 1 | 15 21 | (-) 666 | -0.042241 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9846
Printed all single excitations greater than 0.198577
Printed all double excitations greater than 0.023814
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.0583 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9082 %
Double Excitation Contribution (+/-): 0.1739 % / 0.9179 %
||T1||/||T2|| : 9.5179
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 5 | | 0.976044 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 3 1 2 | 2 8 | (-) 93 | 0.025933 |
| 2 1 1 1 | 2 3 2 2 | 4 8 | (-) 95 | -0.032881 |
| 1 1 2 1 | 4 2 1 2 | 8 7 | (-) 86 | -0.021759 |
| 6 1 5 1 | 3 2 1 2 | 13 7 | (-) 91 | 0.024893 |
| 6 5 5 5 | 1 2 1 1 | 11 16 | (-) 206 | 0.030780 |
| 8 5 3 1 | 1 6 1 1 | 13 6 | (-) 439 | 0.029254 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9784
Printed all single excitations greater than 0.198905
Printed all double excitations greater than 0.020898
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= 1.104623
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.526668 14.331378
2 0.918182 24.984991
3 1.104624 30.058354
Converged root to diff. -0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -107.526559160257463
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.3314 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7833 %
Double Excitation Contribution (+/-): 0.2020 % / 1.0147 %
||T1||/||T2|| : 9.0107
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 11 | | 0.980009 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.028618 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.028383 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | -0.052186 |
| 5 5 2 1 | 5 6 1 1 | 11 6 | (-) 437 | 0.023217 |
| 2 5 5 1 | 1 6 1 1 | 14 6 | (-) 440 | 0.027135 |
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | -0.023670 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.198780
Printed all double excitations greater than 0.022060
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.9850 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5822 %
Double Excitation Contribution (+/-): 0.2643 % / 1.1535 %
||T1||/||T2|| : 8.3387
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 3 | | 0.981922 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 1 3 2 1 | 3 17 | (+) 211 | -0.023894 |
| 2 5 1 5 | 1 3 2 1 | 3 17 | (-) 211 | 0.024994 |
| 6 1 1 5 | 1 4 2 1 | 4 22 | (-) 670 | 0.023892 |
| 5 1 2 5 | 6 3 1 1 | 12 21 | (-) 663 | -0.042224 |
| 2 1 5 5 | 2 3 1 1 | 15 21 | (-) 666 | -0.042241 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9846
Printed all single excitations greater than 0.198577
Printed all double excitations greater than 0.023814
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.0584 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9082 %
Double Excitation Contribution (+/-): 0.1739 % / 0.9179 %
||T1||/||T2|| : 9.5179
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 5 | | 0.976044 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 3 1 2 | 2 8 | (-) 93 | 0.025933 |
| 2 1 1 1 | 2 3 2 2 | 4 8 | (-) 95 | -0.032881 |
| 1 1 2 1 | 4 2 1 2 | 8 7 | (-) 86 | -0.021759 |
| 6 1 5 1 | 3 2 1 2 | 13 7 | (-) 91 | 0.024893 |
| 6 5 5 5 | 1 2 1 1 | 11 16 | (-) 206 | 0.030780 |
| 8 5 3 1 | 1 6 1 1 | 13 6 | (-) 439 | 0.029254 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9784
Printed all single excitations greater than 0.198905
Printed all double excitations greater than 0.020898
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.918182
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.526702 14.332288
2 0.918178 24.984886
Converged root to diff. 0.000004 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -107.713005702381238
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.3323 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7933 %
Double Excitation Contribution (+/-): 0.2004 % / 1.0063 %
||T1||/||T2|| : 9.0482
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 11 | | 0.980076 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.028436 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.028179 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | -0.051826 |
| 5 5 2 1 | 5 6 1 1 | 11 6 | (-) 437 | 0.023161 |
| 2 5 5 1 | 1 6 1 1 | 14 6 | (-) 440 | 0.027010 |
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | -0.023522 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.198790
Printed all double excitations greater than 0.021970
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.9849 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5944 %
Double Excitation Contribution (+/-): 0.2618 % / 1.1438 %
||T1||/||T2|| : 8.3752
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 3 | | 0.982007 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 1 3 2 1 | 3 17 | (+) 211 | -0.023753 |
| 2 5 1 5 | 1 3 2 1 | 3 17 | (-) 211 | 0.024882 |
| 6 1 1 5 | 1 4 2 1 | 4 22 | (-) 670 | 0.023810 |
| 5 1 2 5 | 6 3 1 1 | 12 21 | (-) 663 | -0.041973 |
| 2 1 5 5 | 2 3 1 1 | 15 21 | (-) 666 | -0.041979 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9847
Printed all single excitations greater than 0.198589
Printed all double excitations greater than 0.023712
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.526702
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.526780 14.334407
Converged root to diff. -0.000078 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -108.104403623675893
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.3344 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8109 %
Double Excitation Contribution (+/-): 0.1977 % / 0.9914 %
||T1||/||T2|| : 9.1158
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 11 | | 0.980197 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.028123 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.027824 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | -0.051161 |
| 5 5 2 1 | 5 6 1 1 | 11 6 | (-) 437 | 0.023047 |
| 2 5 5 1 | 1 6 1 1 | 14 6 | (-) 440 | 0.026816 |
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | -0.023216 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.198807
Printed all double excitations greater than 0.021809
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 844
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= 1.133524
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6282916146 17.0966845221
2 0.9453946413 25.7254968135
3 1.1297891008 30.7431252968
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.002891781333517
@@ 3 2 -107.685788754714949
@@ 3 3 -107.501394295228337
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.0967 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8780 %
Double Excitation Contribution : 7.1220 %
||T1||/||T2|| : 3.6112
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 11 | | 0.954183 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.105325 |
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.162315 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | 0.059764 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9754
Printed all single excitations greater than 0.192746
Printed all double excitations greater than 0.053374
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.7255 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5646 %
Double Excitation Contribution : 5.4354 %
||T1||/||T2|| : 4.1711
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 3 | | 0.967531 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 3 4 1 1 | 8 4 | 47 | -0.072830 |
| 7 5 5 5 | 2 2 1 1 | 12 16 | 207 | -0.051730 |
| 7 5 1 1 | 1 6 1 1 | 1 6 | 427 | 0.051725 |
| 5 1 3 5 | 5 3 1 1 | 12 21 | 663 | 0.087310 |
| 3 1 5 5 | 2 3 1 1 | 15 21 | 666 | 0.082211 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9804
Printed all single excitations greater than 0.194489
Printed all double excitations greater than 0.046628
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.7431 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4038 %
Double Excitation Contribution : 4.5962 %
||T1||/||T2|| : 4.5560
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 6 | | 0.971319 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 4 1 2 | 2 9 | 106 | 0.066964 |
| 1 1 3 1 | 2 4 1 2 | 7 9 | 111 | -0.050516 |
| 1 1 3 1 | 4 4 1 2 | 9 9 | 113 | -0.067260 |
| 7 1 5 1 | 1 4 1 2 | 11 9 | 115 | 0.062730 |
| 7 5 5 5 | 1 2 1 1 | 11 16 | 206 | 0.059732 |
| 5 5 3 1 | 6 6 1 1 | 13 6 | 439 | 0.061043 |
| 5 5 3 1 | 5 6 1 2 | 12 12 | 528 | -0.043649 |
| 3 5 5 1 | 2 6 1 2 | 15 12 | 531 | 0.047629 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9851
Printed all single excitations greater than 0.195350
Printed all double excitations greater than 0.042877
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= 1.129789
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.628292 17.096699
2 0.945393 25.725457
3 1.129793 30.743239
Converged root to diff. -0.000004 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -107.501390111904229
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.0967 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8780 %
Double Excitation Contribution : 7.1220 %
||T1||/||T2|| : 3.6112
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 11 | | 0.954183 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.105325 |
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.162315 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | 0.059764 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9754
Printed all single excitations greater than 0.192746
Printed all double excitations greater than 0.053374
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.7255 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5646 %
Double Excitation Contribution : 5.4354 %
||T1||/||T2|| : 4.1711
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 3 | | 0.967531 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 3 4 1 1 | 8 4 | 47 | -0.072830 |
| 7 5 5 5 | 2 2 1 1 | 12 16 | 207 | -0.051730 |
| 7 5 1 1 | 1 6 1 1 | 1 6 | 427 | 0.051725 |
| 5 1 3 5 | 5 3 1 1 | 12 21 | 663 | 0.087310 |
| 3 1 5 5 | 2 3 1 1 | 15 21 | 666 | 0.082211 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9804
Printed all single excitations greater than 0.194489
Printed all double excitations greater than 0.046628
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.7432 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4039 %
Double Excitation Contribution : 4.5961 %
||T1||/||T2|| : 4.5560
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 6 | | 0.971319 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 4 1 2 | 2 9 | 106 | 0.066964 |
| 1 1 3 1 | 2 4 1 2 | 7 9 | 111 | -0.050516 |
| 1 1 3 1 | 4 4 1 2 | 9 9 | 113 | -0.067260 |
| 7 1 5 1 | 1 4 1 2 | 11 9 | 115 | 0.062730 |
| 7 5 5 5 | 1 2 1 1 | 11 16 | 206 | 0.059732 |
| 5 5 3 1 | 6 6 1 1 | 13 6 | 439 | 0.061043 |
| 5 5 3 1 | 5 6 1 2 | 12 12 | 528 | -0.043649 |
| 3 5 5 1 | 2 6 1 2 | 15 12 | 531 | 0.047629 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9851
Printed all single excitations greater than 0.195350
Printed all double excitations greater than 0.042877
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.945393
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.628364 17.098644
2 0.945395 25.725500
Converged root to diff. -0.000002 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -107.685788649066069
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.0986 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9535 %
Double Excitation Contribution : 7.0465 %
||T1||/||T2|| : 3.6320
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 11 | | 0.954597 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.104441 |
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.161133 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | 0.059329 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.192825
Printed all double excitations greater than 0.053091
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.7255 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6188 %
Double Excitation Contribution : 5.3812 %
||T1||/||T2|| : 4.1932
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 3 | | 0.967819 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 3 4 1 1 | 8 4 | 47 | -0.072512 |
| 7 5 5 5 | 2 2 1 1 | 12 16 | 207 | -0.051380 |
| 7 5 1 1 | 1 6 1 1 | 1 6 | 427 | 0.051127 |
| 5 1 3 5 | 5 3 1 1 | 12 21 | 663 | 0.086709 |
| 3 1 5 5 | 2 3 1 1 | 15 21 | 666 | 0.081689 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9805
Printed all single excitations greater than 0.194544
Printed all double excitations greater than 0.046395
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.628364
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.628485 17.101943
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.628485
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.628485 17.101943
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -108.002698543886595
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.1019 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0614 %
Double Excitation Contribution : 6.9386 %
||T1||/||T2|| : 3.6623
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 11 | | 0.955187 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.103191 |
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.159434 |
| 5 5 3 1 | 4 6 1 1 | 11 6 | 437 | -0.052794 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | 0.058688 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.192937
Printed all double excitations greater than 0.052682
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1675
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= 1.107731
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5266710688 14.3314488052
2 0.9181854057 24.9850958515
3 1.1046233145 30.0583294188
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.104512327188658
@@ 3 2 -107.712997990242542
@@ 3 3 -107.526560081457305
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.3314 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7833 %
Double Excitation Contribution (+/-): 0.2020 % / 1.0147 %
||T1||/||T2|| : 9.0107
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 11 | | 0.980009 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.052186 |
| 5 5 3 1 | 1 6 1 1 | 8 6 | (-) 434 | 0.023217 |
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.028618 |
| 3 5 5 1 | 1 6 1 1 | 14 6 | (-) 440 | 0.027135 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.028383 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.023670 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.198780
Printed all double excitations greater than 0.022060
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.9851 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5822 %
Double Excitation Contribution (+/-): 0.2643 % / 1.1535 %
||T1||/||T2|| : 8.3387
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 3 | | 0.981922 |
+-----------------------------------------------------------------------------+
| 4 5 2 5 | 1 3 1 1 | 5 17 | (+) 213 | -0.023894 |
| 4 5 2 5 | 1 3 1 1 | 5 17 | (-) 213 | 0.024994 |
| 7 1 1 5 | 1 4 2 1 | 4 22 | (-) 670 | 0.023892 |
| 5 1 3 5 | 5 3 1 1 | 12 21 | (-) 663 | -0.042241 |
| 3 1 5 5 | 2 3 1 1 | 15 21 | (-) 666 | -0.042224 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9846
Printed all single excitations greater than 0.198577
Printed all double excitations greater than 0.023814
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.0583 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9082 %
Double Excitation Contribution (+/-): 0.1739 % / 0.9179 %
||T1||/||T2|| : 9.5179
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 6 | | 0.976044 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 4 1 2 | 2 9 | (-) 106 | -0.021759 |
| 1 1 3 1 | 2 4 1 2 | 7 9 | (-) 111 | 0.025933 |
| 1 1 3 1 | 4 4 1 2 | 9 9 | (-) 113 | 0.024893 |
| 7 1 5 1 | 1 4 1 2 | 11 9 | (-) 115 | -0.032881 |
| 7 5 5 5 | 1 2 1 1 | 11 16 | (-) 206 | 0.030780 |
| 5 5 3 1 | 6 6 1 1 | 13 6 | (-) 439 | 0.029254 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9784
Printed all single excitations greater than 0.198905
Printed all double excitations greater than 0.020898
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= 1.104623
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.526668 14.331378
2 0.918182 24.984991
3 1.104624 30.058354
Converged root to diff. -0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -107.526559160257477
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.3314 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7833 %
Double Excitation Contribution (+/-): 0.2020 % / 1.0147 %
||T1||/||T2|| : 9.0107
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 11 | | 0.980009 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.052186 |
| 5 5 3 1 | 1 6 1 1 | 8 6 | (-) 434 | 0.023217 |
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.028618 |
| 3 5 5 1 | 1 6 1 1 | 14 6 | (-) 440 | 0.027135 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.028383 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.023670 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.198780
Printed all double excitations greater than 0.022060
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.9850 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5822 %
Double Excitation Contribution (+/-): 0.2643 % / 1.1535 %
||T1||/||T2|| : 8.3387
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 3 | | 0.981922 |
+-----------------------------------------------------------------------------+
| 4 5 2 5 | 1 3 1 1 | 5 17 | (+) 213 | -0.023894 |
| 4 5 2 5 | 1 3 1 1 | 5 17 | (-) 213 | 0.024994 |
| 7 1 1 5 | 1 4 2 1 | 4 22 | (-) 670 | 0.023892 |
| 5 1 3 5 | 5 3 1 1 | 12 21 | (-) 663 | -0.042241 |
| 3 1 5 5 | 2 3 1 1 | 15 21 | (-) 666 | -0.042224 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9846
Printed all single excitations greater than 0.198577
Printed all double excitations greater than 0.023814
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.0584 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9082 %
Double Excitation Contribution (+/-): 0.1739 % / 0.9179 %
||T1||/||T2|| : 9.5179
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 6 | | 0.976044 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 4 1 2 | 2 9 | (-) 106 | -0.021759 |
| 1 1 3 1 | 2 4 1 2 | 7 9 | (-) 111 | 0.025933 |
| 1 1 3 1 | 4 4 1 2 | 9 9 | (-) 113 | 0.024893 |
| 7 1 5 1 | 1 4 1 2 | 11 9 | (-) 115 | -0.032881 |
| 7 5 5 5 | 1 2 1 1 | 11 16 | (-) 206 | 0.030780 |
| 5 5 3 1 | 6 6 1 1 | 13 6 | (-) 439 | 0.029254 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9784
Printed all single excitations greater than 0.198905
Printed all double excitations greater than 0.020898
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.918182
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.526702 14.332288
2 0.918178 24.984886
Converged root to diff. 0.000004 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -107.713005702381224
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.3323 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7933 %
Double Excitation Contribution (+/-): 0.2004 % / 1.0063 %
||T1||/||T2|| : 9.0482
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 11 | | 0.980076 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.051826 |
| 5 5 3 1 | 1 6 1 1 | 8 6 | (-) 434 | 0.023161 |
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.028436 |
| 3 5 5 1 | 1 6 1 1 | 14 6 | (-) 440 | 0.027010 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.028179 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.023522 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.198790
Printed all double excitations greater than 0.021970
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.9849 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5944 %
Double Excitation Contribution (+/-): 0.2618 % / 1.1438 %
||T1||/||T2|| : 8.3752
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 3 | | 0.982007 |
+-----------------------------------------------------------------------------+
| 4 5 2 5 | 1 3 1 1 | 5 17 | (+) 213 | -0.023753 |
| 4 5 2 5 | 1 3 1 1 | 5 17 | (-) 213 | 0.024882 |
| 7 1 1 5 | 1 4 2 1 | 4 22 | (-) 670 | 0.023810 |
| 5 1 3 5 | 5 3 1 1 | 12 21 | (-) 663 | -0.041979 |
| 3 1 5 5 | 2 3 1 1 | 15 21 | (-) 666 | -0.041973 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9847
Printed all single excitations greater than 0.198589
Printed all double excitations greater than 0.023712
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.526702
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.526780 14.334407
Converged root to diff. -0.000078 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -108.104403623675879
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.3344 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8109 %
Double Excitation Contribution (+/-): 0.1977 % / 0.9914 %
||T1||/||T2|| : 9.1158
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 11 | | 0.980197 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.051161 |
| 5 5 3 1 | 1 6 1 1 | 8 6 | (-) 434 | 0.023047 |
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.028123 |
| 3 5 5 1 | 1 6 1 1 | 14 6 | (-) 440 | 0.026816 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.027824 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.023216 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.198807
Printed all double excitations greater than 0.021809
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 748
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= 1.113732
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.0383569692 28.2551304349
2 1.0957282373 29.8162820558
3 1.0986872077 29.8967997361
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -107.592826426819656
@@ 4 2 -107.535455158648077
@@ 4 3 -107.532496188252310
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 28.2551 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3819 %
Double Excitation Contribution : 99.6181 %
||T1||/||T2|| : 0.0619
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 2 | | -0.051889 |
| 8 5 | 1 1 | 7 | | 0.032836 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 1 1 | 11 11 | 141 | -0.577750 |
| 7 6 1 1 | 1 1 2 2 | 4 4 | 358 | 0.777441 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9706
Printed all single excitations greater than 0.012359
Printed all double excitations greater than 0.199618
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 29.8163 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0031 %
Double Excitation Contribution : 3.9969 %
||T1||/||T2|| : 4.9010
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 | 5 | | 0.692813 |
| 3 2 | 1 1 | 3 | | 0.692813 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.019225 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.008972 |
| 3 2 1 1 | 1 1 2 1 | 3 1 | 3 | 0.010047 |
| 3 2 1 1 | 2 1 2 1 | 4 1 | 4 | 0.009099 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 14 | -0.008972 |
| 3 2 1 1 | 1 1 1 2 | 1 3 | 27 | 0.010047 |
| 3 2 1 1 | 2 1 2 2 | 4 3 | 30 | 0.010230 |
| 3 2 1 1 | 1 2 1 2 | 1 4 | 40 | 0.009099 |
| 3 2 1 1 | 1 2 2 2 | 3 4 | 42 | 0.010230 |
| 1 2 3 1 | 2 1 1 1 | 7 1 | 7 | -0.020166 |
| 1 2 3 1 | 5 1 1 1 | 10 1 | 10 | 0.015924 |
| 1 2 3 1 | 1 1 1 2 | 6 3 | 32 | -0.014641 |
| 1 2 3 1 | 2 1 1 2 | 7 3 | 33 | -0.008927 |
| 7 2 5 1 | 1 1 1 1 | 11 1 | 11 | 0.023397 |
| 7 2 5 1 | 2 1 1 1 | 12 1 | 12 | -0.012346 |
| 7 2 5 1 | 1 1 1 2 | 11 3 | 37 | 0.036703 |
| 7 2 5 1 | 2 1 1 2 | 12 3 | 38 | -0.012828 |
| 3 1 1 2 | 1 1 1 1 | 1 5 | 53 | 0.015924 |
| 3 1 1 2 | 1 3 2 1 | 3 7 | 81 | -0.014641 |
| 3 1 1 2 | 1 4 1 1 | 1 8 | 92 | 0.020166 |
| 3 1 1 2 | 1 4 2 1 | 3 8 | 94 | 0.008927 |
| 4 1 2 2 | 1 2 1 1 | 5 6 | 70 | -0.010577 |
| 4 1 2 2 | 1 3 1 1 | 5 7 | 83 | -0.012480 |
| 1 1 3 2 | 1 1 1 1 | 6 5 | 58 | -0.013334 |
| 1 1 3 2 | 1 2 1 1 | 6 6 | 71 | -0.012480 |
| 1 1 3 2 | 1 3 1 1 | 6 7 | 84 | -0.012091 |
| 1 1 3 2 | 2 3 1 1 | 7 7 | 85 | 0.008356 |
| 1 1 3 2 | 5 3 1 1 | 10 7 | 88 | -0.013334 |
| 1 1 3 2 | 1 4 1 1 | 6 8 | 97 | -0.008356 |
| 7 1 5 2 | 1 3 1 1 | 11 7 | 89 | -0.036815 |
| 3 6 1 5 | 1 1 1 1 | 1 11 | 131 | 0.023397 |
| 3 6 1 5 | 1 1 2 1 | 3 11 | 133 | 0.036703 |
| 3 6 1 5 | 1 2 1 1 | 1 12 | 144 | -0.012346 |
| 3 6 1 5 | 1 2 2 1 | 3 12 | 146 | -0.012828 |
| 1 6 3 5 | 1 1 1 1 | 6 11 | 136 | -0.036815 |
| 4 1 1 1 | 1 2 1 2 | 1 7 | 212 | -0.012896 |
| 4 1 1 1 | 1 3 2 2 | 2 8 | 220 | -0.038845 |
| 4 1 1 1 | 1 4 1 2 | 1 9 | 226 | -0.009544 |
| 4 1 1 1 | 1 4 2 2 | 2 9 | 227 | -0.010545 |
| 3 1 2 1 | 2 2 1 2 | 4 7 | 215 | 0.020726 |
| 3 1 2 1 | 2 3 1 2 | 4 8 | 222 | -0.037085 |
| 2 1 3 1 | 1 2 1 2 | 5 7 | 216 | -0.021792 |
| 2 1 3 1 | 2 2 1 2 | 6 7 | 217 | -0.008152 |
| 2 1 3 1 | 2 3 1 2 | 6 8 | 224 | 0.027791 |
| 8 1 5 1 | 1 1 1 2 | 7 6 | 211 | -0.009587 |
| 8 1 5 1 | 1 3 1 2 | 7 8 | 225 | -0.011269 |
| 2 2 3 2 | 1 2 1 1 | 5 12 | 251 | -0.009587 |
| 2 2 3 2 | 2 2 1 1 | 6 12 | 252 | 0.012896 |
| 4 3 1 3 | 1 1 2 1 | 2 13 | 255 | 0.020726 |
| 4 3 1 3 | 1 2 2 1 | 2 14 | 262 | -0.038845 |
| 3 3 2 3 | 1 1 1 1 | 3 13 | 256 | -0.021792 |
| 3 3 2 3 | 2 1 1 1 | 4 13 | 257 | 0.008152 |
| 3 3 2 3 | 2 2 1 1 | 4 14 | 264 | 0.027791 |
| 2 3 3 3 | 1 2 1 1 | 5 14 | 265 | -0.011269 |
| 2 3 3 3 | 2 2 1 1 | 6 14 | 266 | -0.009544 |
| 8 3 5 3 | 1 1 1 1 | 7 13 | 260 | -0.037085 |
| 8 3 5 3 | 1 2 1 1 | 7 14 | 267 | 0.010545 |
| 8 6 2 1 | 1 1 1 2 | 7 4 | 361 | 0.015991 |
| 5 6 3 1 | 1 1 1 2 | 8 4 | 362 | -0.014063 |
| 3 6 5 1 | 1 1 1 1 | 14 1 | 323 | 0.010953 |
| 3 6 5 1 | 1 1 1 2 | 14 4 | 368 | 0.036403 |
| 3 6 5 1 | 1 2 1 2 | 14 5 | 383 | -0.013756 |
| 7 5 1 2 | 1 2 2 1 | 4 8 | 418 | 0.015991 |
| 7 5 1 2 | 1 3 2 1 | 4 9 | 433 | -0.014063 |
| 3 5 5 2 | 1 2 1 1 | 14 8 | 428 | 0.012960 |
| 3 5 5 2 | 1 5 1 1 | 14 11 | 473 | 0.009070 |
| 7 2 1 5 | 1 1 1 1 | 1 14 | 505 | 0.010953 |
| 7 2 1 5 | 1 1 2 1 | 4 14 | 508 | 0.036403 |
| 7 2 1 5 | 2 1 2 1 | 5 14 | 509 | -0.013756 |
| 8 2 2 5 | 1 1 1 1 | 7 14 | 511 | 0.012960 |
| 5 2 3 5 | 3 1 1 1 | 10 14 | 514 | -0.009070 |
| 3 2 5 5 | 2 1 1 1 | 15 14 | 519 | 0.012490 |
| 3 2 5 5 | 1 2 1 1 | 14 15 | 533 | 0.012490 |
| 8 5 1 1 | 1 2 2 2 | 2 8 | 599 | 0.015329 |
| 8 5 1 1 | 1 4 1 2 | 1 10 | 616 | -0.027887 |
| 8 5 1 1 | 1 4 2 2 | 2 10 | 617 | 0.019659 |
| 7 5 2 1 | 1 2 1 2 | 3 8 | 600 | -0.012543 |
| 7 5 2 1 | 2 4 1 2 | 4 10 | 619 | -0.038119 |
| 7 5 2 1 | 3 4 1 2 | 5 10 | 620 | 0.024547 |
| 6 5 3 1 | 3 6 1 1 | 8 6 | 587 | 0.017276 |
| 6 5 3 1 | 1 1 1 2 | 6 7 | 594 | -0.016867 |
| 6 5 3 1 | 3 4 1 2 | 8 10 | 623 | 0.009037 |
| 4 5 5 1 | 1 6 1 1 | 9 6 | 588 | -0.009351 |
| 4 5 5 1 | 1 1 1 2 | 9 7 | 597 | -0.020603 |
| 4 5 5 1 | 1 6 1 2 | 9 12 | 642 | -0.008870 |
| 8 6 1 2 | 1 1 1 1 | 1 13 | 643 | 0.008282 |
| 7 6 2 2 | 3 2 1 1 | 5 14 | 656 | 0.017276 |
| 7 6 2 2 | 1 3 1 1 | 3 15 | 663 | -0.020603 |
| 6 6 3 2 | 1 2 1 1 | 6 14 | 657 | -0.009351 |
| 6 6 3 2 | 1 3 1 1 | 6 15 | 666 | -0.016867 |
| 6 6 3 2 | 3 3 1 1 | 8 15 | 668 | 0.015329 |
| 4 6 5 2 | 1 3 1 1 | 9 15 | 669 | -0.012543 |
| 8 7 1 3 | 1 3 1 1 | 1 18 | 688 | -0.027887 |
| 8 7 1 3 | 1 3 2 1 | 2 18 | 689 | 0.019659 |
| 7 7 2 3 | 3 3 1 1 | 5 18 | 692 | 0.009037 |
| 6 7 3 3 | 2 2 1 1 | 7 17 | 685 | -0.038119 |
| 6 7 3 3 | 3 2 1 1 | 8 17 | 686 | 0.024547 |
| 7 1 2 5 | 1 2 1 1 | 3 20 | 708 | -0.008870 |
| 7 1 2 5 | 2 2 1 1 | 4 20 | 709 | 0.008282 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9982
Printed all single excitations greater than 0.195962
Printed all double excitations greater than 0.007997
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.8968 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9339 %
Double Excitation Contribution : 4.0661 %
||T1||/||T2|| : 4.8574
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 | 5 | | -0.692577 |
| 3 2 | 1 1 | 3 | | 0.692577 |
+-----------------------------------------------------------------------------+
| 7 2 5 1 | 1 1 1 2 | 11 3 | 37 | 0.043266 |
| 3 6 1 5 | 1 1 2 1 | 3 11 | 133 | -0.043266 |
| 3 6 5 1 | 1 1 1 2 | 14 4 | 368 | -0.043465 |
| 7 2 1 5 | 1 1 2 1 | 4 14 | 508 | 0.043465 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9833
Printed all single excitations greater than 0.195892
Printed all double excitations greater than 0.040329
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= 1.098687
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.038675 28.263774
2 1.095743 29.816685
3 1.098703 29.897219
Converged root to diff. -0.000015 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -107.532480768123932
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 28.2638 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3821 %
Double Excitation Contribution : 99.6179 %
||T1||/||T2|| : 0.0619
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 2 | | -0.051898 |
| 8 5 | 1 1 | 7 | | 0.032848 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 1 1 | 11 11 | 141 | -0.577892 |
| 7 6 1 1 | 1 1 2 2 | 4 4 | 358 | 0.777312 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9705
Printed all single excitations greater than 0.012363
Printed all double excitations greater than 0.199618
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 29.8167 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0031 %
Double Excitation Contribution : 3.9969 %
||T1||/||T2|| : 4.9010
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 | 5 | | 0.692813 |
| 3 2 | 1 1 | 3 | | 0.692813 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.019225 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.008972 |
| 3 2 1 1 | 1 1 2 1 | 3 1 | 3 | 0.010046 |
| 3 2 1 1 | 2 1 2 1 | 4 1 | 4 | 0.009099 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 14 | -0.008972 |
| 3 2 1 1 | 1 1 1 2 | 1 3 | 27 | 0.010046 |
| 3 2 1 1 | 2 1 2 2 | 4 3 | 30 | 0.010230 |
| 3 2 1 1 | 1 2 1 2 | 1 4 | 40 | 0.009099 |
| 3 2 1 1 | 1 2 2 2 | 3 4 | 42 | 0.010230 |
| 1 2 3 1 | 2 1 1 1 | 7 1 | 7 | -0.020166 |
| 1 2 3 1 | 5 1 1 1 | 10 1 | 10 | 0.015924 |
| 1 2 3 1 | 1 1 1 2 | 6 3 | 32 | -0.014641 |
| 1 2 3 1 | 2 1 1 2 | 7 3 | 33 | -0.008927 |
| 7 2 5 1 | 1 1 1 1 | 11 1 | 11 | 0.023398 |
| 7 2 5 1 | 2 1 1 1 | 12 1 | 12 | -0.012346 |
| 7 2 5 1 | 1 1 1 2 | 11 3 | 37 | 0.036704 |
| 7 2 5 1 | 2 1 1 2 | 12 3 | 38 | -0.012829 |
| 3 1 1 2 | 1 1 1 1 | 1 5 | 53 | 0.015924 |
| 3 1 1 2 | 1 3 2 1 | 3 7 | 81 | -0.014641 |
| 3 1 1 2 | 1 4 1 1 | 1 8 | 92 | 0.020166 |
| 3 1 1 2 | 1 4 2 1 | 3 8 | 94 | 0.008927 |
| 4 1 2 2 | 1 2 1 1 | 5 6 | 70 | -0.010577 |
| 4 1 2 2 | 1 3 1 1 | 5 7 | 83 | -0.012480 |
| 1 1 3 2 | 1 1 1 1 | 6 5 | 58 | -0.013334 |
| 1 1 3 2 | 1 2 1 1 | 6 6 | 71 | -0.012480 |
| 1 1 3 2 | 1 3 1 1 | 6 7 | 84 | -0.012091 |
| 1 1 3 2 | 2 3 1 1 | 7 7 | 85 | 0.008356 |
| 1 1 3 2 | 5 3 1 1 | 10 7 | 88 | -0.013334 |
| 1 1 3 2 | 1 4 1 1 | 6 8 | 97 | -0.008356 |
| 7 1 5 2 | 1 3 1 1 | 11 7 | 89 | -0.036815 |
| 3 6 1 5 | 1 1 1 1 | 1 11 | 131 | 0.023398 |
| 3 6 1 5 | 1 1 2 1 | 3 11 | 133 | 0.036704 |
| 3 6 1 5 | 1 2 1 1 | 1 12 | 144 | -0.012346 |
| 3 6 1 5 | 1 2 2 1 | 3 12 | 146 | -0.012829 |
| 1 6 3 5 | 1 1 1 1 | 6 11 | 136 | -0.036815 |
| 4 1 1 1 | 1 2 1 2 | 1 7 | 212 | -0.012896 |
| 4 1 1 1 | 1 3 2 2 | 2 8 | 220 | -0.038845 |
| 4 1 1 1 | 1 4 1 2 | 1 9 | 226 | -0.009544 |
| 4 1 1 1 | 1 4 2 2 | 2 9 | 227 | -0.010545 |
| 3 1 2 1 | 2 2 1 2 | 4 7 | 215 | 0.020726 |
| 3 1 2 1 | 2 3 1 2 | 4 8 | 222 | -0.037085 |
| 2 1 3 1 | 1 2 1 2 | 5 7 | 216 | -0.021792 |
| 2 1 3 1 | 2 2 1 2 | 6 7 | 217 | -0.008152 |
| 2 1 3 1 | 2 3 1 2 | 6 8 | 224 | 0.027791 |
| 8 1 5 1 | 1 1 1 2 | 7 6 | 211 | -0.009587 |
| 8 1 5 1 | 1 3 1 2 | 7 8 | 225 | -0.011269 |
| 2 2 3 2 | 1 2 1 1 | 5 12 | 251 | -0.009587 |
| 2 2 3 2 | 2 2 1 1 | 6 12 | 252 | 0.012896 |
| 4 3 1 3 | 1 1 2 1 | 2 13 | 255 | 0.020726 |
| 4 3 1 3 | 1 2 2 1 | 2 14 | 262 | -0.038845 |
| 3 3 2 3 | 1 1 1 1 | 3 13 | 256 | -0.021792 |
| 3 3 2 3 | 2 1 1 1 | 4 13 | 257 | 0.008152 |
| 3 3 2 3 | 2 2 1 1 | 4 14 | 264 | 0.027791 |
| 2 3 3 3 | 1 2 1 1 | 5 14 | 265 | -0.011269 |
| 2 3 3 3 | 2 2 1 1 | 6 14 | 266 | -0.009544 |
| 8 3 5 3 | 1 1 1 1 | 7 13 | 260 | -0.037085 |
| 8 3 5 3 | 1 2 1 1 | 7 14 | 267 | 0.010545 |
| 8 6 2 1 | 1 1 1 2 | 7 4 | 361 | 0.015992 |
| 5 6 3 1 | 1 1 1 2 | 8 4 | 362 | -0.014063 |
| 3 6 5 1 | 1 1 1 1 | 14 1 | 323 | 0.010954 |
| 3 6 5 1 | 1 1 1 2 | 14 4 | 368 | 0.036400 |
| 3 6 5 1 | 1 2 1 2 | 14 5 | 383 | -0.013756 |
| 7 5 1 2 | 1 2 2 1 | 4 8 | 418 | 0.015992 |
| 7 5 1 2 | 1 3 2 1 | 4 9 | 433 | -0.014063 |
| 3 5 5 2 | 1 2 1 1 | 14 8 | 428 | 0.012960 |
| 3 5 5 2 | 1 5 1 1 | 14 11 | 473 | 0.009070 |
| 7 2 1 5 | 1 1 1 1 | 1 14 | 505 | 0.010954 |
| 7 2 1 5 | 1 1 2 1 | 4 14 | 508 | 0.036400 |
| 7 2 1 5 | 2 1 2 1 | 5 14 | 509 | -0.013756 |
| 8 2 2 5 | 1 1 1 1 | 7 14 | 511 | 0.012960 |
| 5 2 3 5 | 3 1 1 1 | 10 14 | 514 | -0.009070 |
| 3 2 5 5 | 2 1 1 1 | 15 14 | 519 | 0.012490 |
| 3 2 5 5 | 1 2 1 1 | 14 15 | 533 | 0.012490 |
| 8 5 1 1 | 1 2 2 2 | 2 8 | 599 | 0.015329 |
| 8 5 1 1 | 1 4 1 2 | 1 10 | 616 | -0.027887 |
| 8 5 1 1 | 1 4 2 2 | 2 10 | 617 | 0.019659 |
| 7 5 2 1 | 1 2 1 2 | 3 8 | 600 | -0.012543 |
| 7 5 2 1 | 2 4 1 2 | 4 10 | 619 | -0.038119 |
| 7 5 2 1 | 3 4 1 2 | 5 10 | 620 | 0.024547 |
| 6 5 3 1 | 3 6 1 1 | 8 6 | 587 | 0.017277 |
| 6 5 3 1 | 1 1 1 2 | 6 7 | 594 | -0.016867 |
| 6 5 3 1 | 3 4 1 2 | 8 10 | 623 | 0.009037 |
| 4 5 5 1 | 1 6 1 1 | 9 6 | 588 | -0.009351 |
| 4 5 5 1 | 1 1 1 2 | 9 7 | 597 | -0.020603 |
| 4 5 5 1 | 1 6 1 2 | 9 12 | 642 | -0.008870 |
| 8 6 1 2 | 1 1 1 1 | 1 13 | 643 | 0.008282 |
| 7 6 2 2 | 3 2 1 1 | 5 14 | 656 | 0.017277 |
| 7 6 2 2 | 1 3 1 1 | 3 15 | 663 | -0.020603 |
| 6 6 3 2 | 1 2 1 1 | 6 14 | 657 | -0.009351 |
| 6 6 3 2 | 1 3 1 1 | 6 15 | 666 | -0.016867 |
| 6 6 3 2 | 3 3 1 1 | 8 15 | 668 | 0.015329 |
| 4 6 5 2 | 1 3 1 1 | 9 15 | 669 | -0.012543 |
| 8 7 1 3 | 1 3 1 1 | 1 18 | 688 | -0.027887 |
| 8 7 1 3 | 1 3 2 1 | 2 18 | 689 | 0.019659 |
| 7 7 2 3 | 3 3 1 1 | 5 18 | 692 | 0.009037 |
| 6 7 3 3 | 2 2 1 1 | 7 17 | 685 | -0.038119 |
| 6 7 3 3 | 3 2 1 1 | 8 17 | 686 | 0.024547 |
| 7 1 2 5 | 1 2 1 1 | 3 20 | 708 | -0.008870 |
| 7 1 2 5 | 2 2 1 1 | 4 20 | 709 | 0.008282 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9982
Printed all single excitations greater than 0.195962
Printed all double excitations greater than 0.007997
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.8972 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9339 %
Double Excitation Contribution : 4.0661 %
||T1||/||T2|| : 4.8574
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 | 5 | | -0.692577 |
| 3 2 | 1 1 | 3 | | 0.692577 |
+-----------------------------------------------------------------------------+
| 7 2 5 1 | 1 1 1 2 | 11 3 | 37 | 0.043266 |
| 3 6 1 5 | 1 1 2 1 | 3 11 | 133 | -0.043266 |
| 3 6 5 1 | 1 1 1 2 | 14 4 | 368 | -0.043465 |
| 7 2 1 5 | 1 1 2 1 | 4 14 | 508 | 0.043465 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9833
Printed all single excitations greater than 0.195892
Printed all double excitations greater than 0.040329
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= 1.095743
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.038736 28.265453
2 1.095749 29.816848
Converged root to diff. -0.000006 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -107.535434359787146
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 28.2655 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3821 %
Double Excitation Contribution : 99.6179 %
||T1||/||T2|| : 0.0619
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 2 | | -0.051898 |
| 8 5 | 1 1 | 7 | | 0.032848 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 1 1 | 11 11 | 141 | -0.577892 |
| 7 6 1 1 | 1 1 2 2 | 4 4 | 358 | 0.777312 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9705
Printed all single excitations greater than 0.012364
Printed all double excitations greater than 0.199617
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 29.8168 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0052 %
Double Excitation Contribution : 3.9948 %
||T1||/||T2|| : 4.9023
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 | 5 | | 0.692820 |
| 3 2 | 1 1 | 3 | | 0.692820 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.019223 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.008969 |
| 3 2 1 1 | 1 1 2 1 | 3 1 | 3 | 0.010039 |
| 3 2 1 1 | 2 1 2 1 | 4 1 | 4 | 0.009098 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 14 | -0.008969 |
| 3 2 1 1 | 1 1 1 2 | 1 3 | 27 | 0.010039 |
| 3 2 1 1 | 2 1 2 2 | 4 3 | 30 | 0.010233 |
| 3 2 1 1 | 1 2 1 2 | 1 4 | 40 | 0.009098 |
| 3 2 1 1 | 1 2 2 2 | 3 4 | 42 | 0.010233 |
| 1 2 3 1 | 2 1 1 1 | 7 1 | 7 | -0.020164 |
| 1 2 3 1 | 5 1 1 1 | 10 1 | 10 | 0.015922 |
| 1 2 3 1 | 1 1 1 2 | 6 3 | 32 | -0.014639 |
| 1 2 3 1 | 2 1 1 2 | 7 3 | 33 | -0.008925 |
| 7 2 5 1 | 1 1 1 1 | 11 1 | 11 | 0.023389 |
| 7 2 5 1 | 2 1 1 1 | 12 1 | 12 | -0.012345 |
| 7 2 5 1 | 1 1 1 2 | 11 3 | 37 | 0.036681 |
| 7 2 5 1 | 2 1 1 2 | 12 3 | 38 | -0.012821 |
| 3 1 1 2 | 1 1 1 1 | 1 5 | 53 | 0.015922 |
| 3 1 1 2 | 1 3 2 1 | 3 7 | 81 | -0.014639 |
| 3 1 1 2 | 1 4 1 1 | 1 8 | 92 | 0.020164 |
| 3 1 1 2 | 1 4 2 1 | 3 8 | 94 | 0.008925 |
| 4 1 2 2 | 1 2 1 1 | 5 6 | 70 | -0.010573 |
| 4 1 2 2 | 1 3 1 1 | 5 7 | 83 | -0.012472 |
| 1 1 3 2 | 1 1 1 1 | 6 5 | 58 | -0.013331 |
| 1 1 3 2 | 1 2 1 1 | 6 6 | 71 | -0.012472 |
| 1 1 3 2 | 1 3 1 1 | 6 7 | 84 | -0.012085 |
| 1 1 3 2 | 2 3 1 1 | 7 7 | 85 | 0.008354 |
| 1 1 3 2 | 5 3 1 1 | 10 7 | 88 | -0.013331 |
| 1 1 3 2 | 1 4 1 1 | 6 8 | 97 | -0.008354 |
| 7 1 5 2 | 1 3 1 1 | 11 7 | 89 | -0.036804 |
| 3 6 1 5 | 1 1 1 1 | 1 11 | 131 | 0.023389 |
| 3 6 1 5 | 1 1 2 1 | 3 11 | 133 | 0.036681 |
| 3 6 1 5 | 1 2 1 1 | 1 12 | 144 | -0.012345 |
| 3 6 1 5 | 1 2 2 1 | 3 12 | 146 | -0.012821 |
| 1 6 3 5 | 1 1 1 1 | 6 11 | 136 | -0.036804 |
| 4 1 1 1 | 1 2 1 2 | 1 7 | 212 | -0.012895 |
| 4 1 1 1 | 1 3 2 2 | 2 8 | 220 | -0.038835 |
| 4 1 1 1 | 1 4 1 2 | 1 9 | 226 | -0.009544 |
| 4 1 1 1 | 1 4 2 2 | 2 9 | 227 | -0.010544 |
| 3 1 2 1 | 2 2 1 2 | 4 7 | 215 | 0.020719 |
| 3 1 2 1 | 2 3 1 2 | 4 8 | 222 | -0.037072 |
| 2 1 3 1 | 1 2 1 2 | 5 7 | 216 | -0.021785 |
| 2 1 3 1 | 2 2 1 2 | 6 7 | 217 | -0.008151 |
| 2 1 3 1 | 2 3 1 2 | 6 8 | 224 | 0.027784 |
| 8 1 5 1 | 1 1 1 2 | 7 6 | 211 | -0.009586 |
| 8 1 5 1 | 1 3 1 2 | 7 8 | 225 | -0.011267 |
| 2 2 3 2 | 1 2 1 1 | 5 12 | 251 | -0.009586 |
| 2 2 3 2 | 2 2 1 1 | 6 12 | 252 | 0.012895 |
| 4 3 1 3 | 1 1 2 1 | 2 13 | 255 | 0.020719 |
| 4 3 1 3 | 1 2 2 1 | 2 14 | 262 | -0.038835 |
| 3 3 2 3 | 1 1 1 1 | 3 13 | 256 | -0.021785 |
| 3 3 2 3 | 2 1 1 1 | 4 13 | 257 | 0.008151 |
| 3 3 2 3 | 2 2 1 1 | 4 14 | 264 | 0.027784 |
| 2 3 3 3 | 1 2 1 1 | 5 14 | 265 | -0.011267 |
| 2 3 3 3 | 2 2 1 1 | 6 14 | 266 | -0.009544 |
| 8 3 5 3 | 1 1 1 1 | 7 13 | 260 | -0.037072 |
| 8 3 5 3 | 1 2 1 1 | 7 14 | 267 | 0.010544 |
| 8 6 2 1 | 1 1 1 2 | 7 4 | 361 | 0.015986 |
| 5 6 3 1 | 1 1 1 2 | 8 4 | 362 | -0.014063 |
| 3 6 5 1 | 1 1 1 1 | 14 1 | 323 | 0.010951 |
| 3 6 5 1 | 1 1 1 2 | 14 4 | 368 | 0.036379 |
| 3 6 5 1 | 1 2 1 2 | 14 5 | 383 | -0.013749 |
| 7 5 1 2 | 1 2 2 1 | 4 8 | 418 | 0.015986 |
| 7 5 1 2 | 1 3 2 1 | 4 9 | 433 | -0.014063 |
| 3 5 5 2 | 1 2 1 1 | 14 8 | 428 | 0.012960 |
| 3 5 5 2 | 1 5 1 1 | 14 11 | 473 | 0.009069 |
| 7 2 1 5 | 1 1 1 1 | 1 14 | 505 | 0.010951 |
| 7 2 1 5 | 1 1 2 1 | 4 14 | 508 | 0.036379 |
| 7 2 1 5 | 2 1 2 1 | 5 14 | 509 | -0.013749 |
| 8 2 2 5 | 1 1 1 1 | 7 14 | 511 | 0.012960 |
| 5 2 3 5 | 3 1 1 1 | 10 14 | 514 | -0.009069 |
| 3 2 5 5 | 2 1 1 1 | 15 14 | 519 | 0.012493 |
| 3 2 5 5 | 1 2 1 1 | 14 15 | 533 | 0.012493 |
| 8 5 1 1 | 1 2 2 2 | 2 8 | 599 | 0.015322 |
| 8 5 1 1 | 1 4 1 2 | 1 10 | 616 | -0.027880 |
| 8 5 1 1 | 1 4 2 2 | 2 10 | 617 | 0.019660 |
| 7 5 2 1 | 1 2 1 2 | 3 8 | 600 | -0.012541 |
| 7 5 2 1 | 2 4 1 2 | 4 10 | 619 | -0.038110 |
| 7 5 2 1 | 3 4 1 2 | 5 10 | 620 | 0.024547 |
| 6 5 3 1 | 3 6 1 1 | 8 6 | 587 | 0.017266 |
| 6 5 3 1 | 1 1 1 2 | 6 7 | 594 | -0.016864 |
| 6 5 3 1 | 3 4 1 2 | 8 10 | 623 | 0.009035 |
| 4 5 5 1 | 1 6 1 1 | 9 6 | 588 | -0.009350 |
| 4 5 5 1 | 1 1 1 2 | 9 7 | 597 | -0.020599 |
| 4 5 5 1 | 1 6 1 2 | 9 12 | 642 | -0.008871 |
| 8 6 1 2 | 1 1 1 1 | 1 13 | 643 | 0.008282 |
| 7 6 2 2 | 3 2 1 1 | 5 14 | 656 | 0.017266 |
| 7 6 2 2 | 1 3 1 1 | 3 15 | 663 | -0.020599 |
| 6 6 3 2 | 1 2 1 1 | 6 14 | 657 | -0.009350 |
| 6 6 3 2 | 1 3 1 1 | 6 15 | 666 | -0.016864 |
| 6 6 3 2 | 3 3 1 1 | 8 15 | 668 | 0.015322 |
| 4 6 5 2 | 1 3 1 1 | 9 15 | 669 | -0.012541 |
| 8 7 1 3 | 1 3 1 1 | 1 18 | 688 | -0.027880 |
| 8 7 1 3 | 1 3 2 1 | 2 18 | 689 | 0.019660 |
| 7 7 2 3 | 3 3 1 1 | 5 18 | 692 | 0.009035 |
| 6 7 3 3 | 2 2 1 1 | 7 17 | 685 | -0.038110 |
| 6 7 3 3 | 3 2 1 1 | 8 17 | 686 | 0.024547 |
| 7 1 2 5 | 1 2 1 1 | 3 20 | 708 | -0.008871 |
| 7 1 2 5 | 2 2 1 1 | 4 20 | 709 | 0.008282 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9982
Printed all single excitations greater than 0.195964
Printed all double excitations greater than 0.007995
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.038736
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.039912 28.297441
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.039912
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.039888 28.296793
Converged root to diff. 0.000024 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -107.591295352003712
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 28.2968 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3839 %
Double Excitation Contribution : 99.6161 %
||T1||/||T2|| : 0.0621
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 2 | | -0.052000 |
| 8 5 | 1 1 | 7 | | 0.032941 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 1 1 | 11 11 | 141 | -0.578636 |
| 7 6 1 1 | 1 1 2 2 | 4 4 | 358 | 0.776682 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9705
Printed all single excitations greater than 0.012392
Printed all double excitations greater than 0.199616
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1489
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= 1.102371
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.0083120980 27.4375679034
2 1.0732415193 29.2043873322
3 1.0995590935 29.9205249540
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -107.622871297936143
@@ 4 2 -107.557941876664358
@@ 4 3 -107.531624302510522
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 27.4376 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0191 %
Double Excitation Contribution (+/-): 0.6509 % / 99.3300 %
||T1||/||T2|| : 0.0138
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 | 5 | | 0.009762 |
| 3 2 | 1 1 | 3 | | -0.009762 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 1 1 | 11 11 | (-) 141 | -0.571628 |
| 7 6 1 1 | 1 1 2 2 | 4 4 | (-) 358 | 0.778406 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9658
Printed all single excitations greater than 0.002763
Printed all double excitations greater than 0.199981
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 29.2044 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9507 %
Double Excitation Contribution (+/-): 0.1489 % / 0.9004 %
||T1||/||T2|| : 9.7109
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 | 5 | | 0.703335 |
| 3 2 | 1 1 | 3 | | 0.703335 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.004455 |
| 3 2 1 1 | 2 1 2 1 | 4 1 | (-) 4 | -0.004689 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 14 | -0.004455 |
| 3 2 1 1 | 2 1 2 2 | 4 3 | (-) 30 | -0.005214 |
| 3 2 1 1 | 1 2 1 2 | 1 4 | (-) 40 | 0.004689 |
| 3 2 1 1 | 1 2 2 2 | 3 4 | (-) 42 | 0.005214 |
| 4 2 2 1 | 1 1 1 2 | 5 3 | (-) 31 | -0.006855 |
| 1 2 3 1 | 2 1 1 1 | 7 1 | (-) 7 | 0.007840 |
| 1 2 3 1 | 5 1 1 1 | 10 1 | (+) 10 | 0.005353 |
| 1 2 3 1 | 5 1 1 1 | 10 1 | (-) 10 | -0.010578 |
| 1 2 3 1 | 1 1 1 2 | 6 3 | (-) 32 | -0.006217 |
| 1 2 3 1 | 5 1 1 2 | 10 3 | (-) 36 | -0.004631 |
| 7 2 5 1 | 1 1 1 1 | 11 1 | (+) 11 | 0.006386 |
| 7 2 5 1 | 1 1 1 1 | 11 1 | (-) 11 | -0.012005 |
| 7 2 5 1 | 2 1 1 1 | 12 1 | (-) 12 | 0.006517 |
| 7 2 5 1 | 1 1 1 2 | 11 3 | (-) 37 | -0.019164 |
| 7 2 5 1 | 2 1 1 2 | 12 3 | (-) 38 | 0.006599 |
| 3 1 1 2 | 1 1 1 1 | 1 5 | (+) 53 | 0.005353 |
| 3 1 1 2 | 1 1 1 1 | 1 5 | (-) 53 | 0.010578 |
| 3 1 1 2 | 1 1 2 1 | 3 5 | (-) 55 | 0.004631 |
| 3 1 1 2 | 1 2 2 1 | 3 6 | (-) 68 | 0.006855 |
| 3 1 1 2 | 1 3 2 1 | 3 7 | (-) 81 | 0.006217 |
| 3 1 1 2 | 1 4 1 1 | 1 8 | (-) 92 | 0.007840 |
| 1 1 3 2 | 2 3 1 1 | 7 7 | (-) 85 | -0.007152 |
| 1 1 3 2 | 1 4 1 1 | 6 8 | (+) 97 | -0.008338 |
| 1 1 3 2 | 1 4 1 1 | 6 8 | (-) 97 | -0.007152 |
| 7 1 5 2 | 1 2 1 1 | 11 6 | (+) 76 | -0.009214 |
| 7 1 5 2 | 1 3 1 1 | 11 7 | (+) 89 | -0.010633 |
| 7 1 5 2 | 1 3 1 1 | 11 7 | (-) 89 | 0.019026 |
| 3 6 1 5 | 1 1 1 1 | 1 11 | (+) 131 | 0.006386 |
| 3 6 1 5 | 1 1 1 1 | 1 11 | (-) 131 | 0.012005 |
| 3 6 1 5 | 1 1 2 1 | 3 11 | (-) 133 | 0.019164 |
| 3 6 1 5 | 1 2 1 1 | 1 12 | (-) 144 | -0.006517 |
| 3 6 1 5 | 1 2 2 1 | 3 12 | (-) 146 | -0.006599 |
| 4 6 2 5 | 1 1 1 1 | 5 11 | (+) 135 | -0.009214 |
| 1 6 3 5 | 1 1 1 1 | 6 11 | (+) 136 | -0.010633 |
| 1 6 3 5 | 1 1 1 1 | 6 11 | (-) 136 | -0.019026 |
| 4 1 1 1 | 1 2 1 2 | 1 7 | (-) 212 | 0.006725 |
| 4 1 1 1 | 1 3 2 2 | 2 8 | (-) 220 | 0.015394 |
| 4 1 1 1 | 1 4 1 2 | 1 9 | (-) 226 | 0.004932 |
| 4 1 1 1 | 1 4 2 2 | 2 9 | (-) 227 | 0.005357 |
| 3 1 2 1 | 2 2 1 2 | 4 7 | (+) 215 | 0.009312 |
| 3 1 2 1 | 2 2 1 2 | 4 7 | (-) 215 | -0.010833 |
| 3 1 2 1 | 1 3 1 2 | 3 8 | (-) 221 | 0.004458 |
| 3 1 2 1 | 2 3 1 2 | 4 8 | (-) 222 | 0.014045 |
| 2 1 3 1 | 2 1 1 2 | 6 6 | (+) 210 | -0.005751 |
| 2 1 3 1 | 1 2 1 2 | 5 7 | (-) 216 | 0.011368 |
| 2 1 3 1 | 2 2 1 2 | 6 7 | (-) 217 | 0.004224 |
| 2 1 3 1 | 2 3 1 2 | 6 8 | (+) 224 | 0.008005 |
| 2 1 3 1 | 2 3 1 2 | 6 8 | (-) 224 | -0.014420 |
| 8 1 5 1 | 1 1 1 2 | 7 6 | (-) 211 | 0.004699 |
| 8 1 5 1 | 1 3 1 2 | 7 8 | (+) 225 | -0.004106 |
| 8 1 5 1 | 1 3 1 2 | 7 8 | (-) 225 | 0.005907 |
| 3 2 2 2 | 2 2 1 1 | 4 12 | (+) 250 | -0.005751 |
| 2 2 3 2 | 1 2 1 1 | 5 12 | (-) 251 | 0.004699 |
| 2 2 3 2 | 2 2 1 1 | 6 12 | (-) 252 | -0.006725 |
| 4 3 1 3 | 1 1 2 1 | 2 13 | (+) 255 | 0.009312 |
| 4 3 1 3 | 1 1 2 1 | 2 13 | (-) 255 | -0.010833 |
| 4 3 1 3 | 1 2 2 1 | 2 14 | (-) 262 | 0.015394 |
| 3 3 2 3 | 1 1 1 1 | 3 13 | (-) 256 | 0.011368 |
| 3 3 2 3 | 2 1 1 1 | 4 13 | (-) 257 | -0.004224 |
| 3 3 2 3 | 1 2 1 1 | 3 14 | (-) 263 | 0.004458 |
| 3 3 2 3 | 2 2 1 1 | 4 14 | (+) 264 | 0.008005 |
| 3 3 2 3 | 2 2 1 1 | 4 14 | (-) 264 | -0.014420 |
| 2 3 3 3 | 1 2 1 1 | 5 14 | (+) 265 | -0.004106 |
| 2 3 3 3 | 1 2 1 1 | 5 14 | (-) 265 | 0.005907 |
| 2 3 3 3 | 2 2 1 1 | 6 14 | (-) 266 | 0.004932 |
| 8 3 5 3 | 1 1 1 1 | 7 13 | (-) 260 | 0.014045 |
| 8 3 5 3 | 1 2 1 1 | 7 14 | (-) 267 | -0.005357 |
| 8 6 2 1 | 1 1 1 2 | 7 4 | (-) 361 | 0.008742 |
| 5 6 3 1 | 1 1 1 2 | 8 4 | (-) 362 | -0.007061 |
| 3 6 5 1 | 1 1 1 1 | 14 1 | (-) 323 | 0.006064 |
| 3 6 5 1 | 1 1 1 2 | 14 4 | (-) 368 | 0.020100 |
| 3 6 5 1 | 1 2 1 2 | 14 5 | (-) 383 | -0.007417 |
| 7 5 1 2 | 1 2 2 1 | 4 8 | (-) 418 | -0.008742 |
| 7 5 1 2 | 1 3 2 1 | 4 9 | (-) 433 | 0.007061 |
| 3 5 5 2 | 1 1 1 1 | 14 7 | (-) 413 | 0.004648 |
| 3 5 5 2 | 1 2 1 1 | 14 8 | (-) 428 | 0.004966 |
| 3 5 5 2 | 1 4 1 1 | 14 10 | (-) 458 | -0.004449 |
| 7 2 1 5 | 1 1 1 1 | 1 14 | (-) 505 | -0.006064 |
| 7 2 1 5 | 1 1 2 1 | 4 14 | (-) 508 | -0.020100 |
| 7 2 1 5 | 2 1 2 1 | 5 14 | (-) 509 | 0.007417 |
| 8 2 2 5 | 1 1 1 1 | 7 14 | (-) 511 | -0.004966 |
| 5 2 3 5 | 2 1 1 1 | 9 14 | (-) 513 | 0.004449 |
| 5 2 3 5 | 6 1 1 1 | 13 14 | (-) 517 | -0.004648 |
| 3 2 5 5 | 2 1 1 1 | 15 14 | (-) 519 | -0.006397 |
| 3 2 5 5 | 1 2 1 1 | 14 15 | (-) 533 | 0.006397 |
| 8 5 1 1 | 1 2 2 2 | 2 8 | (-) 599 | -0.007913 |
| 8 5 1 1 | 1 4 1 2 | 1 10 | (-) 616 | 0.011014 |
| 8 5 1 1 | 1 4 2 2 | 2 10 | (-) 617 | -0.006384 |
| 7 5 2 1 | 1 2 1 2 | 3 8 | (-) 600 | 0.009103 |
| 7 5 2 1 | 2 4 1 2 | 4 10 | (-) 619 | 0.017493 |
| 7 5 2 1 | 3 4 1 2 | 5 10 | (-) 620 | -0.009560 |
| 6 5 3 1 | 3 6 1 1 | 8 6 | (-) 587 | -0.010356 |
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.004157 |
| 6 5 3 1 | 3 4 1 2 | 8 10 | (-) 623 | -0.005124 |
| 4 5 5 1 | 1 6 1 1 | 9 6 | (-) 588 | 0.005685 |
| 4 5 5 1 | 1 1 1 2 | 9 7 | (+) 597 | 0.008945 |
| 4 5 5 1 | 1 1 1 2 | 9 7 | (-) 597 | 0.006184 |
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | -0.004157 |
| 7 6 2 2 | 3 2 1 1 | 5 14 | (-) 656 | -0.010356 |
| 7 6 2 2 | 1 3 1 1 | 3 15 | (-) 663 | 0.006184 |
| 6 6 3 2 | 1 2 1 1 | 6 14 | (-) 657 | 0.005685 |
| 6 6 3 2 | 3 3 1 1 | 8 15 | (-) 668 | -0.007913 |
| 4 6 5 2 | 1 3 1 1 | 9 15 | (-) 669 | 0.009103 |
| 8 7 1 3 | 1 3 1 1 | 1 18 | (-) 688 | 0.011014 |
| 8 7 1 3 | 1 3 2 1 | 2 18 | (-) 689 | -0.006384 |
| 7 7 2 3 | 3 3 1 1 | 5 18 | (-) 692 | -0.005124 |
| 6 7 3 3 | 2 2 1 1 | 7 17 | (+) 685 | -0.008945 |
| 6 7 3 3 | 2 2 1 1 | 7 17 | (-) 685 | 0.017493 |
| 6 7 3 3 | 3 2 1 1 | 8 17 | (-) 686 | -0.009560 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9994
Printed all single excitations greater than 0.198948
Printed all double excitations greater than 0.004097
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.9205 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7916 %
Double Excitation Contribution (+/-): 0.1638 % / 1.0446 %
||T1||/||T2|| : 9.0417
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 | 5 | | -0.702818 |
| 3 2 | 1 1 | 3 | | 0.702818 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.010046 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.004559 |
| 3 2 1 1 | 1 1 2 1 | 3 1 | (-) 3 | -0.005486 |
| 3 2 1 1 | 2 1 2 1 | 4 1 | (-) 4 | -0.004785 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 14 | 0.004559 |
| 3 2 1 1 | 1 1 1 2 | 1 3 | (+) 27 | -0.006817 |
| 3 2 1 1 | 1 1 1 2 | 1 3 | (-) 27 | -0.005486 |
| 3 2 1 1 | 2 1 2 2 | 4 3 | (-) 30 | -0.005361 |
| 3 2 1 1 | 1 2 1 2 | 1 4 | (-) 40 | -0.004785 |
| 3 2 1 1 | 1 2 2 2 | 3 4 | (-) 42 | -0.005361 |
| 4 2 2 1 | 1 1 1 2 | 5 3 | (-) 31 | -0.007215 |
| 1 2 3 1 | 2 1 1 1 | 7 1 | (-) 7 | 0.008123 |
| 1 2 3 1 | 5 1 1 1 | 10 1 | (-) 10 | -0.008123 |
| 1 2 3 1 | 1 1 1 2 | 6 3 | (-) 32 | -0.006574 |
| 7 2 5 1 | 1 1 1 1 | 11 1 | (+) 11 | 0.007401 |
| 7 2 5 1 | 1 1 1 1 | 11 1 | (-) 11 | -0.013372 |
| 7 2 5 1 | 2 1 1 1 | 12 1 | (-) 12 | 0.006710 |
| 7 2 5 1 | 1 1 1 2 | 11 3 | (-) 37 | -0.020351 |
| 7 2 5 1 | 2 1 1 2 | 12 3 | (-) 38 | 0.006666 |
| 3 1 1 2 | 1 1 1 1 | 1 5 | (-) 53 | -0.008123 |
| 3 1 1 2 | 1 2 2 1 | 3 6 | (-) 68 | -0.007215 |
| 3 1 1 2 | 1 3 2 1 | 3 7 | (-) 81 | -0.006574 |
| 3 1 1 2 | 1 4 1 1 | 1 8 | (-) 92 | -0.008123 |
| 4 1 2 2 | 1 2 1 1 | 5 6 | (-) 70 | -0.005733 |
| 4 1 2 2 | 1 3 1 1 | 5 7 | (+) 83 | 0.005315 |
| 4 1 2 2 | 1 3 1 1 | 5 7 | (-) 83 | -0.006729 |
| 1 1 3 2 | 1 1 1 1 | 6 5 | (-) 58 | -0.004603 |
| 1 1 3 2 | 1 2 1 1 | 6 6 | (-) 71 | -0.006729 |
| 1 1 3 2 | 1 3 1 1 | 6 7 | (-) 84 | -0.006472 |
| 1 1 3 2 | 2 3 1 1 | 7 7 | (-) 85 | 0.004603 |
| 1 1 3 2 | 5 3 1 1 | 10 7 | (-) 88 | -0.004603 |
| 1 1 3 2 | 1 4 1 1 | 6 8 | (-) 97 | -0.004603 |
| 7 1 5 2 | 1 2 1 1 | 11 6 | (+) 76 | 0.009806 |
| 7 1 5 2 | 1 3 1 1 | 11 7 | (+) 89 | 0.012524 |
| 7 1 5 2 | 1 3 1 1 | 11 7 | (-) 89 | -0.020360 |
| 3 6 1 5 | 1 1 1 1 | 1 11 | (+) 131 | -0.007401 |
| 3 6 1 5 | 1 1 1 1 | 1 11 | (-) 131 | -0.013372 |
| 3 6 1 5 | 1 1 2 1 | 3 11 | (-) 133 | -0.020351 |
| 3 6 1 5 | 1 2 1 1 | 1 12 | (-) 144 | 0.006710 |
| 3 6 1 5 | 1 2 2 1 | 3 12 | (-) 146 | 0.006666 |
| 4 6 2 5 | 1 1 1 1 | 5 11 | (+) 135 | -0.009806 |
| 1 6 3 5 | 1 1 1 1 | 6 11 | (+) 136 | -0.012524 |
| 1 6 3 5 | 1 1 1 1 | 6 11 | (-) 136 | -0.020360 |
| 7 6 5 5 | 1 1 1 1 | 11 11 | (-) 141 | -0.006759 |
| 4 1 1 1 | 1 2 1 2 | 1 7 | (-) 212 | 0.006766 |
| 4 1 1 1 | 1 3 2 2 | 2 8 | (-) 220 | 0.017795 |
| 4 1 1 1 | 1 4 1 2 | 1 9 | (-) 226 | 0.005015 |
| 4 1 1 1 | 1 4 2 2 | 2 9 | (-) 227 | 0.005452 |
| 3 1 2 1 | 2 2 1 1 | 4 2 | (-) 180 | -0.006766 |
| 3 1 2 1 | 2 2 1 2 | 4 7 | (+) 215 | 0.009059 |
| 3 1 2 1 | 2 2 1 2 | 4 7 | (-) 215 | -0.010726 |
| 3 1 2 1 | 1 3 1 2 | 3 8 | (-) 221 | 0.004493 |
| 3 1 2 1 | 2 3 1 2 | 4 8 | (-) 222 | 0.015524 |
| 2 1 3 1 | 2 2 1 1 | 6 2 | (-) 182 | 0.006766 |
| 2 1 3 1 | 2 1 1 2 | 6 6 | (+) 210 | -0.005899 |
| 2 1 3 1 | 1 2 1 2 | 5 7 | (-) 216 | 0.011311 |
| 2 1 3 1 | 2 3 1 2 | 6 8 | (+) 224 | 0.007691 |
| 2 1 3 1 | 2 3 1 2 | 6 8 | (-) 224 | -0.014435 |
| 8 1 5 1 | 1 1 1 2 | 7 6 | (-) 211 | 0.005105 |
| 8 1 5 1 | 1 3 1 2 | 7 8 | (-) 225 | 0.005789 |
| 3 2 2 2 | 2 2 1 1 | 4 12 | (+) 250 | 0.005899 |
| 2 2 3 2 | 1 2 1 1 | 5 12 | (-) 251 | -0.005105 |
| 2 2 3 2 | 2 2 1 1 | 6 12 | (-) 252 | 0.006766 |
| 4 3 1 3 | 1 1 2 1 | 2 13 | (+) 255 | -0.009059 |
| 4 3 1 3 | 1 1 2 1 | 2 13 | (-) 255 | 0.010726 |
| 4 3 1 3 | 1 2 2 1 | 2 14 | (-) 262 | -0.017795 |
| 3 3 2 3 | 1 1 1 1 | 3 13 | (-) 256 | -0.011311 |
| 3 3 2 3 | 1 2 1 1 | 3 14 | (-) 263 | -0.004493 |
| 3 3 2 3 | 2 2 1 1 | 4 14 | (+) 264 | -0.007691 |
| 3 3 2 3 | 2 2 1 1 | 4 14 | (-) 264 | 0.014435 |
| 2 3 3 3 | 1 2 1 1 | 5 14 | (-) 265 | -0.005789 |
| 2 3 3 3 | 2 2 1 1 | 6 14 | (-) 266 | -0.005015 |
| 8 3 5 3 | 1 1 1 1 | 7 13 | (-) 260 | -0.015524 |
| 8 3 5 3 | 1 2 1 1 | 7 14 | (-) 267 | 0.005452 |
| 2 5 3 5 | 1 5 1 1 | 5 19 | (-) 300 | -0.005452 |
| 8 5 5 5 | 1 5 1 1 | 7 19 | (-) 302 | 0.005452 |
| 8 6 2 1 | 1 1 1 2 | 7 4 | (-) 361 | 0.009072 |
| 5 6 3 1 | 1 1 1 2 | 8 4 | (-) 362 | -0.007448 |
| 3 6 5 1 | 1 1 1 1 | 14 1 | (-) 323 | -0.005773 |
| 3 6 5 1 | 1 1 1 2 | 14 4 | (-) 368 | -0.020728 |
| 3 6 5 1 | 1 2 1 2 | 14 5 | (-) 383 | 0.007450 |
| 7 5 1 2 | 1 2 2 1 | 4 8 | (-) 418 | 0.009072 |
| 7 5 1 2 | 1 3 2 1 | 4 9 | (-) 433 | -0.007448 |
| 3 5 5 2 | 1 2 1 1 | 14 8 | (-) 428 | -0.005101 |
| 3 5 5 2 | 1 4 1 1 | 14 10 | (-) 458 | 0.004556 |
| 7 2 1 5 | 1 1 1 1 | 1 14 | (-) 505 | -0.005773 |
| 7 2 1 5 | 1 1 2 1 | 4 14 | (-) 508 | -0.020728 |
| 7 2 1 5 | 2 1 2 1 | 5 14 | (-) 509 | 0.007450 |
| 8 2 2 5 | 1 1 1 1 | 7 14 | (-) 511 | -0.005101 |
| 5 2 3 5 | 2 1 1 1 | 9 14 | (-) 513 | 0.004556 |
| 3 2 5 5 | 2 1 1 1 | 15 14 | (-) 519 | -0.006644 |
| 3 2 5 5 | 1 2 1 1 | 14 15 | (-) 533 | -0.006644 |
| 8 5 1 1 | 1 2 2 2 | 2 8 | (-) 599 | -0.008411 |
| 8 5 1 1 | 1 4 1 2 | 1 10 | (-) 616 | 0.010471 |
| 8 5 1 1 | 1 4 2 2 | 2 10 | (-) 617 | -0.006506 |
| 7 5 2 1 | 1 2 1 2 | 3 8 | (-) 600 | 0.007646 |
| 7 5 2 1 | 2 4 1 2 | 4 10 | (-) 619 | 0.020164 |
| 7 5 2 1 | 3 4 1 2 | 5 10 | (-) 620 | -0.012253 |
| 6 5 3 1 | 3 6 1 1 | 8 6 | (-) 587 | -0.009812 |
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.004998 |
| 6 5 3 1 | 3 4 1 2 | 8 10 | (-) 623 | -0.004405 |
| 4 5 5 1 | 1 6 1 1 | 9 6 | (-) 588 | 0.005234 |
| 4 5 5 1 | 1 1 1 2 | 9 7 | (+) 597 | 0.010470 |
| 4 5 5 1 | 1 1 1 2 | 9 7 | (-) 597 | 0.011093 |
| 4 5 5 1 | 1 6 1 2 | 9 12 | (-) 642 | 0.004671 |
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | 0.004998 |
| 7 6 2 2 | 3 2 1 1 | 5 14 | (-) 656 | 0.009812 |
| 7 6 2 2 | 1 3 1 1 | 3 15 | (-) 663 | -0.011093 |
| 6 6 3 2 | 1 2 1 1 | 6 14 | (-) 657 | -0.005234 |
| 6 6 3 2 | 3 3 1 1 | 8 15 | (-) 668 | 0.008411 |
| 4 6 5 2 | 1 3 1 1 | 9 15 | (-) 669 | -0.007646 |
| 8 7 1 3 | 1 3 1 1 | 1 18 | (-) 688 | -0.010471 |
| 8 7 1 3 | 1 3 2 1 | 2 18 | (-) 689 | 0.006506 |
| 7 7 2 3 | 3 3 1 1 | 5 18 | (-) 692 | 0.004405 |
| 6 7 3 3 | 2 2 1 1 | 7 17 | (+) 685 | 0.010470 |
| 6 7 3 3 | 2 2 1 1 | 7 17 | (-) 685 | -0.020164 |
| 6 7 3 3 | 3 2 1 1 | 8 17 | (-) 686 | 0.012253 |
| 7 1 2 5 | 1 2 1 1 | 3 20 | (-) 708 | -0.004671 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9994
Printed all single excitations greater than 0.198788
Printed all double excitations greater than 0.004397
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= 1.099559
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.008373 27.439222
2 1.073243 29.204419
3 1.099560 29.920557
Converged root to diff. -0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -107.531623123802916
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 27.4392 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0191 %
Double Excitation Contribution (+/-): 0.6509 % / 99.3300 %
||T1||/||T2|| : 0.0138
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 | 5 | | 0.009767 |
| 3 2 | 1 1 | 3 | | -0.009767 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 1 1 | 11 11 | (-) 141 | -0.571628 |
| 7 6 1 1 | 1 1 2 2 | 4 4 | (-) 358 | 0.778406 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9658
Printed all single excitations greater than 0.002765
Printed all double excitations greater than 0.199981
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 29.2044 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9507 %
Double Excitation Contribution (+/-): 0.1489 % / 0.9004 %
||T1||/||T2|| : 9.7109
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 | 5 | | 0.703335 |
| 3 2 | 1 1 | 3 | | 0.703335 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.004455 |
| 3 2 1 1 | 2 1 2 1 | 4 1 | (-) 4 | -0.004689 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 14 | -0.004455 |
| 3 2 1 1 | 2 1 2 2 | 4 3 | (-) 30 | -0.005214 |
| 3 2 1 1 | 1 2 1 2 | 1 4 | (-) 40 | 0.004689 |
| 3 2 1 1 | 1 2 2 2 | 3 4 | (-) 42 | 0.005214 |
| 4 2 2 1 | 1 1 1 2 | 5 3 | (-) 31 | -0.006855 |
| 1 2 3 1 | 2 1 1 1 | 7 1 | (-) 7 | 0.007840 |
| 1 2 3 1 | 5 1 1 1 | 10 1 | (+) 10 | 0.005353 |
| 1 2 3 1 | 5 1 1 1 | 10 1 | (-) 10 | -0.010578 |
| 1 2 3 1 | 1 1 1 2 | 6 3 | (-) 32 | -0.006217 |
| 1 2 3 1 | 5 1 1 2 | 10 3 | (-) 36 | -0.004631 |
| 7 2 5 1 | 1 1 1 1 | 11 1 | (+) 11 | 0.006386 |
| 7 2 5 1 | 1 1 1 1 | 11 1 | (-) 11 | -0.012005 |
| 7 2 5 1 | 2 1 1 1 | 12 1 | (-) 12 | 0.006517 |
| 7 2 5 1 | 1 1 1 2 | 11 3 | (-) 37 | -0.019164 |
| 7 2 5 1 | 2 1 1 2 | 12 3 | (-) 38 | 0.006599 |
| 3 1 1 2 | 1 1 1 1 | 1 5 | (+) 53 | 0.005353 |
| 3 1 1 2 | 1 1 1 1 | 1 5 | (-) 53 | 0.010578 |
| 3 1 1 2 | 1 1 2 1 | 3 5 | (-) 55 | 0.004631 |
| 3 1 1 2 | 1 2 2 1 | 3 6 | (-) 68 | 0.006855 |
| 3 1 1 2 | 1 3 2 1 | 3 7 | (-) 81 | 0.006217 |
| 3 1 1 2 | 1 4 1 1 | 1 8 | (-) 92 | 0.007840 |
| 1 1 3 2 | 2 3 1 1 | 7 7 | (-) 85 | -0.007152 |
| 1 1 3 2 | 1 4 1 1 | 6 8 | (+) 97 | -0.008338 |
| 1 1 3 2 | 1 4 1 1 | 6 8 | (-) 97 | -0.007152 |
| 7 1 5 2 | 1 2 1 1 | 11 6 | (+) 76 | -0.009214 |
| 7 1 5 2 | 1 3 1 1 | 11 7 | (+) 89 | -0.010633 |
| 7 1 5 2 | 1 3 1 1 | 11 7 | (-) 89 | 0.019026 |
| 3 6 1 5 | 1 1 1 1 | 1 11 | (+) 131 | 0.006386 |
| 3 6 1 5 | 1 1 1 1 | 1 11 | (-) 131 | 0.012005 |
| 3 6 1 5 | 1 1 2 1 | 3 11 | (-) 133 | 0.019164 |
| 3 6 1 5 | 1 2 1 1 | 1 12 | (-) 144 | -0.006517 |
| 3 6 1 5 | 1 2 2 1 | 3 12 | (-) 146 | -0.006599 |
| 4 6 2 5 | 1 1 1 1 | 5 11 | (+) 135 | -0.009214 |
| 1 6 3 5 | 1 1 1 1 | 6 11 | (+) 136 | -0.010633 |
| 1 6 3 5 | 1 1 1 1 | 6 11 | (-) 136 | -0.019026 |
| 4 1 1 1 | 1 2 1 2 | 1 7 | (-) 212 | 0.006725 |
| 4 1 1 1 | 1 3 2 2 | 2 8 | (-) 220 | 0.015394 |
| 4 1 1 1 | 1 4 1 2 | 1 9 | (-) 226 | 0.004932 |
| 4 1 1 1 | 1 4 2 2 | 2 9 | (-) 227 | 0.005357 |
| 3 1 2 1 | 2 2 1 2 | 4 7 | (+) 215 | 0.009312 |
| 3 1 2 1 | 2 2 1 2 | 4 7 | (-) 215 | -0.010833 |
| 3 1 2 1 | 1 3 1 2 | 3 8 | (-) 221 | 0.004458 |
| 3 1 2 1 | 2 3 1 2 | 4 8 | (-) 222 | 0.014045 |
| 2 1 3 1 | 2 1 1 2 | 6 6 | (+) 210 | -0.005751 |
| 2 1 3 1 | 1 2 1 2 | 5 7 | (-) 216 | 0.011368 |
| 2 1 3 1 | 2 2 1 2 | 6 7 | (-) 217 | 0.004224 |
| 2 1 3 1 | 2 3 1 2 | 6 8 | (+) 224 | 0.008005 |
| 2 1 3 1 | 2 3 1 2 | 6 8 | (-) 224 | -0.014420 |
| 8 1 5 1 | 1 1 1 2 | 7 6 | (-) 211 | 0.004699 |
| 8 1 5 1 | 1 3 1 2 | 7 8 | (+) 225 | -0.004106 |
| 8 1 5 1 | 1 3 1 2 | 7 8 | (-) 225 | 0.005907 |
| 3 2 2 2 | 2 2 1 1 | 4 12 | (+) 250 | -0.005751 |
| 2 2 3 2 | 1 2 1 1 | 5 12 | (-) 251 | 0.004699 |
| 2 2 3 2 | 2 2 1 1 | 6 12 | (-) 252 | -0.006725 |
| 4 3 1 3 | 1 1 2 1 | 2 13 | (+) 255 | 0.009312 |
| 4 3 1 3 | 1 1 2 1 | 2 13 | (-) 255 | -0.010833 |
| 4 3 1 3 | 1 2 2 1 | 2 14 | (-) 262 | 0.015394 |
| 3 3 2 3 | 1 1 1 1 | 3 13 | (-) 256 | 0.011368 |
| 3 3 2 3 | 2 1 1 1 | 4 13 | (-) 257 | -0.004224 |
| 3 3 2 3 | 1 2 1 1 | 3 14 | (-) 263 | 0.004458 |
| 3 3 2 3 | 2 2 1 1 | 4 14 | (+) 264 | 0.008005 |
| 3 3 2 3 | 2 2 1 1 | 4 14 | (-) 264 | -0.014420 |
| 2 3 3 3 | 1 2 1 1 | 5 14 | (+) 265 | -0.004106 |
| 2 3 3 3 | 1 2 1 1 | 5 14 | (-) 265 | 0.005907 |
| 2 3 3 3 | 2 2 1 1 | 6 14 | (-) 266 | 0.004932 |
| 8 3 5 3 | 1 1 1 1 | 7 13 | (-) 260 | 0.014045 |
| 8 3 5 3 | 1 2 1 1 | 7 14 | (-) 267 | -0.005357 |
| 8 6 2 1 | 1 1 1 2 | 7 4 | (-) 361 | 0.008742 |
| 5 6 3 1 | 1 1 1 2 | 8 4 | (-) 362 | -0.007061 |
| 3 6 5 1 | 1 1 1 1 | 14 1 | (-) 323 | 0.006064 |
| 3 6 5 1 | 1 1 1 2 | 14 4 | (-) 368 | 0.020100 |
| 3 6 5 1 | 1 2 1 2 | 14 5 | (-) 383 | -0.007417 |
| 7 5 1 2 | 1 2 2 1 | 4 8 | (-) 418 | -0.008742 |
| 7 5 1 2 | 1 3 2 1 | 4 9 | (-) 433 | 0.007061 |
| 3 5 5 2 | 1 1 1 1 | 14 7 | (-) 413 | 0.004648 |
| 3 5 5 2 | 1 2 1 1 | 14 8 | (-) 428 | 0.004966 |
| 3 5 5 2 | 1 4 1 1 | 14 10 | (-) 458 | -0.004449 |
| 7 2 1 5 | 1 1 1 1 | 1 14 | (-) 505 | -0.006064 |
| 7 2 1 5 | 1 1 2 1 | 4 14 | (-) 508 | -0.020100 |
| 7 2 1 5 | 2 1 2 1 | 5 14 | (-) 509 | 0.007417 |
| 8 2 2 5 | 1 1 1 1 | 7 14 | (-) 511 | -0.004966 |
| 5 2 3 5 | 2 1 1 1 | 9 14 | (-) 513 | 0.004449 |
| 5 2 3 5 | 6 1 1 1 | 13 14 | (-) 517 | -0.004648 |
| 3 2 5 5 | 2 1 1 1 | 15 14 | (-) 519 | -0.006397 |
| 3 2 5 5 | 1 2 1 1 | 14 15 | (-) 533 | 0.006397 |
| 8 5 1 1 | 1 2 2 2 | 2 8 | (-) 599 | -0.007913 |
| 8 5 1 1 | 1 4 1 2 | 1 10 | (-) 616 | 0.011014 |
| 8 5 1 1 | 1 4 2 2 | 2 10 | (-) 617 | -0.006384 |
| 7 5 2 1 | 1 2 1 2 | 3 8 | (-) 600 | 0.009103 |
| 7 5 2 1 | 2 4 1 2 | 4 10 | (-) 619 | 0.017493 |
| 7 5 2 1 | 3 4 1 2 | 5 10 | (-) 620 | -0.009560 |
| 6 5 3 1 | 3 6 1 1 | 8 6 | (-) 587 | -0.010356 |
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.004157 |
| 6 5 3 1 | 3 4 1 2 | 8 10 | (-) 623 | -0.005124 |
| 4 5 5 1 | 1 6 1 1 | 9 6 | (-) 588 | 0.005685 |
| 4 5 5 1 | 1 1 1 2 | 9 7 | (+) 597 | 0.008945 |
| 4 5 5 1 | 1 1 1 2 | 9 7 | (-) 597 | 0.006184 |
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | -0.004157 |
| 7 6 2 2 | 3 2 1 1 | 5 14 | (-) 656 | -0.010356 |
| 7 6 2 2 | 1 3 1 1 | 3 15 | (-) 663 | 0.006184 |
| 6 6 3 2 | 1 2 1 1 | 6 14 | (-) 657 | 0.005685 |
| 6 6 3 2 | 3 3 1 1 | 8 15 | (-) 668 | -0.007913 |
| 4 6 5 2 | 1 3 1 1 | 9 15 | (-) 669 | 0.009103 |
| 8 7 1 3 | 1 3 1 1 | 1 18 | (-) 688 | 0.011014 |
| 8 7 1 3 | 1 3 2 1 | 2 18 | (-) 689 | -0.006384 |
| 7 7 2 3 | 3 3 1 1 | 5 18 | (-) 692 | -0.005124 |
| 6 7 3 3 | 2 2 1 1 | 7 17 | (+) 685 | -0.008945 |
| 6 7 3 3 | 2 2 1 1 | 7 17 | (-) 685 | 0.017493 |
| 6 7 3 3 | 3 2 1 1 | 8 17 | (-) 686 | -0.009560 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9994
Printed all single excitations greater than 0.198948
Printed all double excitations greater than 0.004097
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.9206 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7916 %
Double Excitation Contribution (+/-): 0.1638 % / 1.0446 %
||T1||/||T2|| : 9.0417
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 | 5 | | -0.702818 |
| 3 2 | 1 1 | 3 | | 0.702818 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.010046 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.004559 |
| 3 2 1 1 | 1 1 2 1 | 3 1 | (-) 3 | -0.005486 |
| 3 2 1 1 | 2 1 2 1 | 4 1 | (-) 4 | -0.004785 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 14 | 0.004559 |
| 3 2 1 1 | 1 1 1 2 | 1 3 | (+) 27 | -0.006817 |
| 3 2 1 1 | 1 1 1 2 | 1 3 | (-) 27 | -0.005486 |
| 3 2 1 1 | 2 1 2 2 | 4 3 | (-) 30 | -0.005361 |
| 3 2 1 1 | 1 2 1 2 | 1 4 | (-) 40 | -0.004785 |
| 3 2 1 1 | 1 2 2 2 | 3 4 | (-) 42 | -0.005361 |
| 4 2 2 1 | 1 1 1 2 | 5 3 | (-) 31 | -0.007215 |
| 1 2 3 1 | 2 1 1 1 | 7 1 | (-) 7 | 0.008123 |
| 1 2 3 1 | 5 1 1 1 | 10 1 | (-) 10 | -0.008123 |
| 1 2 3 1 | 1 1 1 2 | 6 3 | (-) 32 | -0.006574 |
| 7 2 5 1 | 1 1 1 1 | 11 1 | (+) 11 | 0.007401 |
| 7 2 5 1 | 1 1 1 1 | 11 1 | (-) 11 | -0.013372 |
| 7 2 5 1 | 2 1 1 1 | 12 1 | (-) 12 | 0.006710 |
| 7 2 5 1 | 1 1 1 2 | 11 3 | (-) 37 | -0.020351 |
| 7 2 5 1 | 2 1 1 2 | 12 3 | (-) 38 | 0.006666 |
| 3 1 1 2 | 1 1 1 1 | 1 5 | (-) 53 | -0.008123 |
| 3 1 1 2 | 1 2 2 1 | 3 6 | (-) 68 | -0.007215 |
| 3 1 1 2 | 1 3 2 1 | 3 7 | (-) 81 | -0.006574 |
| 3 1 1 2 | 1 4 1 1 | 1 8 | (-) 92 | -0.008123 |
| 4 1 2 2 | 1 2 1 1 | 5 6 | (-) 70 | -0.005733 |
| 4 1 2 2 | 1 3 1 1 | 5 7 | (+) 83 | 0.005315 |
| 4 1 2 2 | 1 3 1 1 | 5 7 | (-) 83 | -0.006729 |
| 1 1 3 2 | 1 1 1 1 | 6 5 | (-) 58 | -0.004603 |
| 1 1 3 2 | 1 2 1 1 | 6 6 | (-) 71 | -0.006729 |
| 1 1 3 2 | 1 3 1 1 | 6 7 | (-) 84 | -0.006472 |
| 1 1 3 2 | 2 3 1 1 | 7 7 | (-) 85 | 0.004603 |
| 1 1 3 2 | 5 3 1 1 | 10 7 | (-) 88 | -0.004603 |
| 1 1 3 2 | 1 4 1 1 | 6 8 | (-) 97 | -0.004603 |
| 7 1 5 2 | 1 2 1 1 | 11 6 | (+) 76 | 0.009806 |
| 7 1 5 2 | 1 3 1 1 | 11 7 | (+) 89 | 0.012524 |
| 7 1 5 2 | 1 3 1 1 | 11 7 | (-) 89 | -0.020360 |
| 3 6 1 5 | 1 1 1 1 | 1 11 | (+) 131 | -0.007401 |
| 3 6 1 5 | 1 1 1 1 | 1 11 | (-) 131 | -0.013372 |
| 3 6 1 5 | 1 1 2 1 | 3 11 | (-) 133 | -0.020351 |
| 3 6 1 5 | 1 2 1 1 | 1 12 | (-) 144 | 0.006710 |
| 3 6 1 5 | 1 2 2 1 | 3 12 | (-) 146 | 0.006666 |
| 4 6 2 5 | 1 1 1 1 | 5 11 | (+) 135 | -0.009806 |
| 1 6 3 5 | 1 1 1 1 | 6 11 | (+) 136 | -0.012524 |
| 1 6 3 5 | 1 1 1 1 | 6 11 | (-) 136 | -0.020360 |
| 7 6 5 5 | 1 1 1 1 | 11 11 | (-) 141 | -0.006760 |
| 4 1 1 1 | 1 2 1 2 | 1 7 | (-) 212 | 0.006766 |
| 4 1 1 1 | 1 3 2 2 | 2 8 | (-) 220 | 0.017795 |
| 4 1 1 1 | 1 4 1 2 | 1 9 | (-) 226 | 0.005015 |
| 4 1 1 1 | 1 4 2 2 | 2 9 | (-) 227 | 0.005452 |
| 3 1 2 1 | 2 2 1 1 | 4 2 | (-) 180 | -0.006766 |
| 3 1 2 1 | 2 2 1 2 | 4 7 | (+) 215 | 0.009059 |
| 3 1 2 1 | 2 2 1 2 | 4 7 | (-) 215 | -0.010726 |
| 3 1 2 1 | 1 3 1 2 | 3 8 | (-) 221 | 0.004493 |
| 3 1 2 1 | 2 3 1 2 | 4 8 | (-) 222 | 0.015524 |
| 2 1 3 1 | 2 2 1 1 | 6 2 | (-) 182 | 0.006766 |
| 2 1 3 1 | 2 1 1 2 | 6 6 | (+) 210 | -0.005899 |
| 2 1 3 1 | 1 2 1 2 | 5 7 | (-) 216 | 0.011311 |
| 2 1 3 1 | 2 3 1 2 | 6 8 | (+) 224 | 0.007691 |
| 2 1 3 1 | 2 3 1 2 | 6 8 | (-) 224 | -0.014435 |
| 8 1 5 1 | 1 1 1 2 | 7 6 | (-) 211 | 0.005105 |
| 8 1 5 1 | 1 3 1 2 | 7 8 | (-) 225 | 0.005789 |
| 3 2 2 2 | 2 2 1 1 | 4 12 | (+) 250 | 0.005899 |
| 2 2 3 2 | 1 2 1 1 | 5 12 | (-) 251 | -0.005105 |
| 2 2 3 2 | 2 2 1 1 | 6 12 | (-) 252 | 0.006766 |
| 4 3 1 3 | 1 1 2 1 | 2 13 | (+) 255 | -0.009059 |
| 4 3 1 3 | 1 1 2 1 | 2 13 | (-) 255 | 0.010726 |
| 4 3 1 3 | 1 2 2 1 | 2 14 | (-) 262 | -0.017795 |
| 3 3 2 3 | 1 1 1 1 | 3 13 | (-) 256 | -0.011311 |
| 3 3 2 3 | 1 2 1 1 | 3 14 | (-) 263 | -0.004493 |
| 3 3 2 3 | 2 2 1 1 | 4 14 | (+) 264 | -0.007691 |
| 3 3 2 3 | 2 2 1 1 | 4 14 | (-) 264 | 0.014435 |
| 2 3 3 3 | 1 2 1 1 | 5 14 | (-) 265 | -0.005789 |
| 2 3 3 3 | 2 2 1 1 | 6 14 | (-) 266 | -0.005015 |
| 8 3 5 3 | 1 1 1 1 | 7 13 | (-) 260 | -0.015524 |
| 8 3 5 3 | 1 2 1 1 | 7 14 | (-) 267 | 0.005452 |
| 2 5 3 5 | 1 5 1 1 | 5 19 | (-) 300 | -0.005452 |
| 8 5 5 5 | 1 5 1 1 | 7 19 | (-) 302 | 0.005452 |
| 8 6 2 1 | 1 1 1 2 | 7 4 | (-) 361 | 0.009072 |
| 5 6 3 1 | 1 1 1 2 | 8 4 | (-) 362 | -0.007448 |
| 3 6 5 1 | 1 1 1 1 | 14 1 | (-) 323 | -0.005773 |
| 3 6 5 1 | 1 1 1 2 | 14 4 | (-) 368 | -0.020728 |
| 3 6 5 1 | 1 2 1 2 | 14 5 | (-) 383 | 0.007450 |
| 7 5 1 2 | 1 2 2 1 | 4 8 | (-) 418 | 0.009072 |
| 7 5 1 2 | 1 3 2 1 | 4 9 | (-) 433 | -0.007448 |
| 3 5 5 2 | 1 2 1 1 | 14 8 | (-) 428 | -0.005101 |
| 3 5 5 2 | 1 4 1 1 | 14 10 | (-) 458 | 0.004556 |
| 7 2 1 5 | 1 1 1 1 | 1 14 | (-) 505 | -0.005773 |
| 7 2 1 5 | 1 1 2 1 | 4 14 | (-) 508 | -0.020728 |
| 7 2 1 5 | 2 1 2 1 | 5 14 | (-) 509 | 0.007450 |
| 8 2 2 5 | 1 1 1 1 | 7 14 | (-) 511 | -0.005101 |
| 5 2 3 5 | 2 1 1 1 | 9 14 | (-) 513 | 0.004556 |
| 3 2 5 5 | 2 1 1 1 | 15 14 | (-) 519 | -0.006644 |
| 3 2 5 5 | 1 2 1 1 | 14 15 | (-) 533 | -0.006644 |
| 8 5 1 1 | 1 2 2 2 | 2 8 | (-) 599 | -0.008411 |
| 8 5 1 1 | 1 4 1 2 | 1 10 | (-) 616 | 0.010471 |
| 8 5 1 1 | 1 4 2 2 | 2 10 | (-) 617 | -0.006506 |
| 7 5 2 1 | 1 2 1 2 | 3 8 | (-) 600 | 0.007646 |
| 7 5 2 1 | 2 4 1 2 | 4 10 | (-) 619 | 0.020164 |
| 7 5 2 1 | 3 4 1 2 | 5 10 | (-) 620 | -0.012253 |
| 6 5 3 1 | 3 6 1 1 | 8 6 | (-) 587 | -0.009812 |
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.004998 |
| 6 5 3 1 | 3 4 1 2 | 8 10 | (-) 623 | -0.004405 |
| 4 5 5 1 | 1 6 1 1 | 9 6 | (-) 588 | 0.005234 |
| 4 5 5 1 | 1 1 1 2 | 9 7 | (+) 597 | 0.010470 |
| 4 5 5 1 | 1 1 1 2 | 9 7 | (-) 597 | 0.011093 |
| 4 5 5 1 | 1 6 1 2 | 9 12 | (-) 642 | 0.004671 |
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | 0.004998 |
| 7 6 2 2 | 3 2 1 1 | 5 14 | (-) 656 | 0.009812 |
| 7 6 2 2 | 1 3 1 1 | 3 15 | (-) 663 | -0.011093 |
| 6 6 3 2 | 1 2 1 1 | 6 14 | (-) 657 | -0.005234 |
| 6 6 3 2 | 3 3 1 1 | 8 15 | (-) 668 | 0.008411 |
| 4 6 5 2 | 1 3 1 1 | 9 15 | (-) 669 | -0.007646 |
| 8 7 1 3 | 1 3 1 1 | 1 18 | (-) 688 | -0.010471 |
| 8 7 1 3 | 1 3 2 1 | 2 18 | (-) 689 | 0.006506 |
| 7 7 2 3 | 3 3 1 1 | 5 18 | (-) 692 | 0.004405 |
| 6 7 3 3 | 2 2 1 1 | 7 17 | (+) 685 | 0.010470 |
| 6 7 3 3 | 2 2 1 1 | 7 17 | (-) 685 | -0.020164 |
| 6 7 3 3 | 3 2 1 1 | 8 17 | (-) 686 | 0.012253 |
| 7 1 2 5 | 1 2 1 1 | 3 20 | (-) 708 | -0.004671 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9994
Printed all single excitations greater than 0.198788
Printed all double excitations greater than 0.004397
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= 1.073243
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.008937 27.454583
2 1.073274 29.205262
Converged root to diff. -0.000031 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -107.557909716896944
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 27.4546 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0192 %
Double Excitation Contribution (+/-): 0.6514 % / 99.3294 %
||T1||/||T2|| : 0.0139
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 | 5 | | 0.009789 |
| 3 2 | 1 1 | 3 | | -0.009789 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 1 1 | 11 11 | (-) 141 | -0.571958 |
| 7 6 1 1 | 1 1 2 2 | 4 4 | (-) 358 | 0.778120 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9658
Printed all single excitations greater than 0.002771
Printed all double excitations greater than 0.199981
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 29.2053 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9518 %
Double Excitation Contribution (+/-): 0.1487 % / 0.8994 %
||T1||/||T2|| : 9.7162
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 | 5 | | 0.703339 |
| 3 2 | 1 1 | 3 | | 0.703339 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.004451 |
| 3 2 1 1 | 2 1 2 1 | 4 1 | (-) 4 | -0.004687 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 14 | -0.004451 |
| 3 2 1 1 | 2 1 2 2 | 4 3 | (-) 30 | -0.005216 |
| 3 2 1 1 | 1 2 1 2 | 1 4 | (-) 40 | 0.004687 |
| 3 2 1 1 | 1 2 2 2 | 3 4 | (-) 42 | 0.005216 |
| 4 2 2 1 | 1 1 1 2 | 5 3 | (-) 31 | -0.006852 |
| 1 2 3 1 | 2 1 1 1 | 7 1 | (-) 7 | 0.007839 |
| 1 2 3 1 | 5 1 1 1 | 10 1 | (+) 10 | 0.005352 |
| 1 2 3 1 | 5 1 1 1 | 10 1 | (-) 10 | -0.010576 |
| 1 2 3 1 | 1 1 1 2 | 6 3 | (-) 32 | -0.006211 |
| 1 2 3 1 | 5 1 1 2 | 10 3 | (-) 36 | -0.004630 |
| 7 2 5 1 | 1 1 1 1 | 11 1 | (+) 11 | 0.006382 |
| 7 2 5 1 | 1 1 1 1 | 11 1 | (-) 11 | -0.011996 |
| 7 2 5 1 | 2 1 1 1 | 12 1 | (-) 12 | 0.006514 |
| 7 2 5 1 | 1 1 1 2 | 11 3 | (-) 37 | -0.019148 |
| 7 2 5 1 | 2 1 1 2 | 12 3 | (-) 38 | 0.006597 |
| 3 1 1 2 | 1 1 1 1 | 1 5 | (+) 53 | 0.005352 |
| 3 1 1 2 | 1 1 1 1 | 1 5 | (-) 53 | 0.010576 |
| 3 1 1 2 | 1 1 2 1 | 3 5 | (-) 55 | 0.004630 |
| 3 1 1 2 | 1 2 2 1 | 3 6 | (-) 68 | 0.006852 |
| 3 1 1 2 | 1 3 2 1 | 3 7 | (-) 81 | 0.006211 |
| 3 1 1 2 | 1 4 1 1 | 1 8 | (-) 92 | 0.007839 |
| 1 1 3 2 | 2 3 1 1 | 7 7 | (-) 85 | -0.007150 |
| 1 1 3 2 | 1 4 1 1 | 6 8 | (+) 97 | -0.008337 |
| 1 1 3 2 | 1 4 1 1 | 6 8 | (-) 97 | -0.007150 |
| 7 1 5 2 | 1 2 1 1 | 11 6 | (+) 76 | -0.009208 |
| 7 1 5 2 | 1 3 1 1 | 11 7 | (+) 89 | -0.010627 |
| 7 1 5 2 | 1 3 1 1 | 11 7 | (-) 89 | 0.019018 |
| 3 6 1 5 | 1 1 1 1 | 1 11 | (+) 131 | 0.006382 |
| 3 6 1 5 | 1 1 1 1 | 1 11 | (-) 131 | 0.011996 |
| 3 6 1 5 | 1 1 2 1 | 3 11 | (-) 133 | 0.019148 |
| 3 6 1 5 | 1 2 1 1 | 1 12 | (-) 144 | -0.006514 |
| 3 6 1 5 | 1 2 2 1 | 3 12 | (-) 146 | -0.006597 |
| 4 6 2 5 | 1 1 1 1 | 5 11 | (+) 135 | -0.009208 |
| 1 6 3 5 | 1 1 1 1 | 6 11 | (+) 136 | -0.010627 |
| 1 6 3 5 | 1 1 1 1 | 6 11 | (-) 136 | -0.019018 |
| 4 1 1 1 | 1 2 1 2 | 1 7 | (-) 212 | 0.006724 |
| 4 1 1 1 | 1 3 2 2 | 2 8 | (-) 220 | 0.015381 |
| 4 1 1 1 | 1 4 1 2 | 1 9 | (-) 226 | 0.004931 |
| 4 1 1 1 | 1 4 2 2 | 2 9 | (-) 227 | 0.005357 |
| 3 1 2 1 | 2 2 1 2 | 4 7 | (+) 215 | 0.009306 |
| 3 1 2 1 | 2 2 1 2 | 4 7 | (-) 215 | -0.010828 |
| 3 1 2 1 | 1 3 1 2 | 3 8 | (-) 221 | 0.004457 |
| 3 1 2 1 | 2 3 1 2 | 4 8 | (-) 222 | 0.014034 |
| 2 1 3 1 | 2 1 1 2 | 6 6 | (+) 210 | -0.005750 |
| 2 1 3 1 | 1 2 1 2 | 5 7 | (-) 216 | 0.011362 |
| 2 1 3 1 | 2 2 1 2 | 6 7 | (-) 217 | 0.004222 |
| 2 1 3 1 | 2 3 1 2 | 6 8 | (+) 224 | 0.007999 |
| 2 1 3 1 | 2 3 1 2 | 6 8 | (-) 224 | -0.014414 |
| 8 1 5 1 | 1 1 1 2 | 7 6 | (-) 211 | 0.004698 |
| 8 1 5 1 | 1 3 1 2 | 7 8 | (+) 225 | -0.004104 |
| 8 1 5 1 | 1 3 1 2 | 7 8 | (-) 225 | 0.005908 |
| 3 2 2 2 | 2 2 1 1 | 4 12 | (+) 250 | -0.005750 |
| 2 2 3 2 | 1 2 1 1 | 5 12 | (-) 251 | 0.004698 |
| 2 2 3 2 | 2 2 1 1 | 6 12 | (-) 252 | -0.006724 |
| 4 3 1 3 | 1 1 2 1 | 2 13 | (+) 255 | 0.009306 |
| 4 3 1 3 | 1 1 2 1 | 2 13 | (-) 255 | -0.010828 |
| 4 3 1 3 | 1 2 2 1 | 2 14 | (-) 262 | 0.015381 |
| 3 3 2 3 | 1 1 1 1 | 3 13 | (-) 256 | 0.011362 |
| 3 3 2 3 | 2 1 1 1 | 4 13 | (-) 257 | -0.004222 |
| 3 3 2 3 | 1 2 1 1 | 3 14 | (-) 263 | 0.004457 |
| 3 3 2 3 | 2 2 1 1 | 4 14 | (+) 264 | 0.007999 |
| 3 3 2 3 | 2 2 1 1 | 4 14 | (-) 264 | -0.014414 |
| 2 3 3 3 | 1 2 1 1 | 5 14 | (+) 265 | -0.004104 |
| 2 3 3 3 | 1 2 1 1 | 5 14 | (-) 265 | 0.005908 |
| 2 3 3 3 | 2 2 1 1 | 6 14 | (-) 266 | 0.004931 |
| 8 3 5 3 | 1 1 1 1 | 7 13 | (-) 260 | 0.014034 |
| 8 3 5 3 | 1 2 1 1 | 7 14 | (-) 267 | -0.005357 |
| 8 6 2 1 | 1 1 1 2 | 7 4 | (-) 361 | 0.008732 |
| 5 6 3 1 | 1 1 1 2 | 8 4 | (-) 362 | -0.007063 |
| 3 6 5 1 | 1 1 1 1 | 14 1 | (-) 323 | 0.006059 |
| 3 6 5 1 | 1 1 1 2 | 14 4 | (-) 368 | 0.020079 |
| 3 6 5 1 | 1 2 1 2 | 14 5 | (-) 383 | -0.007413 |
| 7 5 1 2 | 1 2 2 1 | 4 8 | (-) 418 | -0.008732 |
| 7 5 1 2 | 1 3 2 1 | 4 9 | (-) 433 | 0.007063 |
| 3 5 5 2 | 1 1 1 1 | 14 7 | (-) 413 | 0.004648 |
| 3 5 5 2 | 1 2 1 1 | 14 8 | (-) 428 | 0.004963 |
| 3 5 5 2 | 1 4 1 1 | 14 10 | (-) 458 | -0.004449 |
| 7 2 1 5 | 1 1 1 1 | 1 14 | (-) 505 | -0.006059 |
| 7 2 1 5 | 1 1 2 1 | 4 14 | (-) 508 | -0.020079 |
| 7 2 1 5 | 2 1 2 1 | 5 14 | (-) 509 | 0.007413 |
| 8 2 2 5 | 1 1 1 1 | 7 14 | (-) 511 | -0.004963 |
| 5 2 3 5 | 2 1 1 1 | 9 14 | (-) 513 | 0.004449 |
| 5 2 3 5 | 6 1 1 1 | 13 14 | (-) 517 | -0.004648 |
| 3 2 5 5 | 2 1 1 1 | 15 14 | (-) 519 | -0.006398 |
| 3 2 5 5 | 1 2 1 1 | 14 15 | (-) 533 | 0.006398 |
| 8 5 1 1 | 1 2 2 2 | 2 8 | (-) 599 | -0.007905 |
| 8 5 1 1 | 1 4 1 2 | 1 10 | (-) 616 | 0.011005 |
| 8 5 1 1 | 1 4 2 2 | 2 10 | (-) 617 | -0.006383 |
| 7 5 2 1 | 1 2 1 2 | 3 8 | (-) 600 | 0.009097 |
| 7 5 2 1 | 2 4 1 2 | 4 10 | (-) 619 | 0.017487 |
| 7 5 2 1 | 3 4 1 2 | 5 10 | (-) 620 | -0.009560 |
| 6 5 3 1 | 3 6 1 1 | 8 6 | (-) 587 | -0.010339 |
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.004165 |
| 6 5 3 1 | 3 4 1 2 | 8 10 | (-) 623 | -0.005122 |
| 4 5 5 1 | 1 6 1 1 | 9 6 | (-) 588 | 0.005684 |
| 4 5 5 1 | 1 1 1 2 | 9 7 | (+) 597 | 0.008938 |
| 4 5 5 1 | 1 1 1 2 | 9 7 | (-) 597 | 0.006184 |
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | -0.004165 |
| 7 6 2 2 | 3 2 1 1 | 5 14 | (-) 656 | -0.010339 |
| 7 6 2 2 | 1 3 1 1 | 3 15 | (-) 663 | 0.006184 |
| 6 6 3 2 | 1 2 1 1 | 6 14 | (-) 657 | 0.005684 |
| 6 6 3 2 | 3 3 1 1 | 8 15 | (-) 668 | -0.007905 |
| 4 6 5 2 | 1 3 1 1 | 9 15 | (-) 669 | 0.009097 |
| 8 7 1 3 | 1 3 1 1 | 1 18 | (-) 688 | 0.011005 |
| 8 7 1 3 | 1 3 2 1 | 2 18 | (-) 689 | -0.006383 |
| 7 7 2 3 | 3 3 1 1 | 5 18 | (-) 692 | -0.005122 |
| 6 7 3 3 | 2 2 1 1 | 7 17 | (+) 685 | -0.008938 |
| 6 7 3 3 | 2 2 1 1 | 7 17 | (-) 685 | 0.017487 |
| 6 7 3 3 | 3 2 1 1 | 8 17 | (-) 686 | -0.009560 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9994
Printed all single excitations greater than 0.198949
Printed all double excitations greater than 0.004095
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.008937
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.010279 27.491097
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.010279
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.010252 27.490349
Converged root to diff. 0.000027 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -107.620931610591512
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 27.4903 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0194 %
Double Excitation Contribution (+/-): 0.6522 % / 99.3284 %
||T1||/||T2|| : 0.0139
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 | 5 | | 0.009844 |
| 3 2 | 1 1 | 3 | | -0.009844 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 1 1 | 11 11 | (-) 141 | -0.572688 |
| 7 6 1 1 | 1 1 2 2 | 4 4 | (-) 358 | 0.777503 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9658
Printed all single excitations greater than 0.002787
Printed all double excitations greater than 0.199981
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 936
Converging for 3 roots.
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.892771
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7011260481 19.0786102735
2 0.8458059348 23.0155502599
3 0.8890835395 24.1931937889
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -107.930057347916375
@@ 5 2 -107.785377461144407
@@ 5 3 -107.742099856451233
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.0786 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3180 %
Double Excitation Contribution : 3.6820 %
||T1||/||T2|| : 5.1146
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 13 | | 0.686772 |
| 7 3 | 1 1 | 16 | | -0.686772 |
+-----------------------------------------------------------------------------+
| 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | 0.079732 |
| 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | -0.079732 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.196283
Printed all double excitations greater than 0.038377
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.0156 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5287 %
Double Excitation Contribution : 4.4713 %
||T1||/||T2|| : 4.6222
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 2 1 | 20 | | -0.215325 |
| 5 1 | 1 2 | 7 | | 0.578269 |
| 6 2 | 1 1 | 13 | | -0.531156 |
| 7 3 | 1 1 | 16 | | -0.531156 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 5 1 2 2 | 11 6 | 126 | 0.042505 |
| 1 1 5 1 | 2 1 1 2 | 20 6 | 135 | 0.050481 |
| 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | -0.069406 |
| 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | -0.069406 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9793
Printed all single excitations greater than 0.195478
Printed all double excitations greater than 0.042291
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.1932 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8949 %
Double Excitation Contribution : 5.1051 %
||T1||/||T2|| : 4.3114
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 19 | | 0.280456 |
| 5 1 | 1 2 | 7 | | 0.729629 |
| 6 2 | 1 1 | 13 | | 0.388998 |
| 7 3 | 1 1 | 16 | | 0.388998 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 5 1 2 2 | 11 6 | 126 | 0.059685 |
| 5 1 1 1 | 6 1 2 2 | 12 6 | 127 | -0.045200 |
| 1 1 5 1 | 2 1 1 2 | 20 6 | 135 | 0.066182 |
| 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | 0.075711 |
| 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | 0.075711 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9670
Printed all single excitations greater than 0.194828
Printed all double excitations greater than 0.045189
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.889084
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.701132 19.078760
2 0.845809 23.015630
3 0.889086 24.193247
Converged root to diff. -0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -107.742097887928225
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.0788 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3180 %
Double Excitation Contribution : 3.6820 %
||T1||/||T2|| : 5.1146
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 13 | | 0.686772 |
| 7 3 | 1 1 | 16 | | -0.686772 |
+-----------------------------------------------------------------------------+
| 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | 0.079732 |
| 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | -0.079732 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.196283
Printed all double excitations greater than 0.038377
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.0156 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5285 %
Double Excitation Contribution : 4.4715 %
||T1||/||T2|| : 4.6221
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 2 1 | 20 | | -0.215312 |
| 5 1 | 1 2 | 7 | | 0.578330 |
| 6 2 | 1 1 | 13 | | -0.531123 |
| 7 3 | 1 1 | 16 | | -0.531123 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 5 1 2 2 | 11 6 | 126 | 0.042510 |
| 1 1 5 1 | 2 1 1 2 | 20 6 | 135 | 0.050487 |
| 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | -0.069403 |
| 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | -0.069403 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9793
Printed all single excitations greater than 0.195477
Printed all double excitations greater than 0.042292
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.1932 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8950 %
Double Excitation Contribution : 5.1050 %
||T1||/||T2|| : 4.3115
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 19 | | 0.280451 |
| 5 1 | 1 2 | 7 | | 0.729581 |
| 6 2 | 1 1 | 13 | | 0.389041 |
| 7 3 | 1 1 | 16 | | 0.389041 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 5 1 2 2 | 11 6 | 126 | 0.059681 |
| 5 1 1 1 | 6 1 2 2 | 12 6 | 127 | -0.045196 |
| 1 1 5 1 | 2 1 1 2 | 20 6 | 135 | 0.066178 |
| 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | 0.075709 |
| 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | 0.075709 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9670
Printed all single excitations greater than 0.194828
Printed all double excitations greater than 0.045188
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.845809
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.701202 19.080666
2 0.845860 23.017021
Converged root to diff. -0.000051 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -107.785323425968741
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.0807 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3266 %
Double Excitation Contribution : 3.6734 %
||T1||/||T2|| : 5.1208
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 13 | | 0.686802 |
| 7 3 | 1 1 | 16 | | -0.686802 |
+-----------------------------------------------------------------------------+
| 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | 0.079539 |
| 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | -0.079539 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.196292
Printed all double excitations greater than 0.038332
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.0170 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5399 %
Double Excitation Contribution : 4.4601 %
||T1||/||T2|| : 4.6283
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 2 1 | 20 | | -0.215355 |
| 5 1 | 1 2 | 7 | | 0.578499 |
| 6 2 | 1 1 | 13 | | -0.531077 |
| 7 3 | 1 1 | 16 | | -0.531077 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 5 1 2 2 | 11 6 | 126 | 0.042468 |
| 1 1 5 1 | 2 1 1 2 | 20 6 | 135 | 0.050426 |
| 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | -0.069204 |
| 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | -0.069204 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9793
Printed all single excitations greater than 0.195489
Printed all double excitations greater than 0.042238
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.701202
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.701422 19.086653
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.701422
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.701421 19.086645
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -107.929762081231289
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.0866 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3521 %
Double Excitation Contribution : 3.6479 %
||T1||/||T2|| : 5.1393
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 13 | | 0.686892 |
| 7 3 | 1 1 | 16 | | -0.686892 |
+-----------------------------------------------------------------------------+
| 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | 0.078954 |
| 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | -0.078954 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.196318
Printed all double excitations greater than 0.038199
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1849
Converging for 3 roots.
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.810270
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6139577901 16.7066413138
2 0.6578153099 17.9000651367
3 0.8098024203 22.0358447923
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -108.017225605928047
@@ 5 2 -107.973368086085486
@@ 5 3 -107.821380975702141
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.7066 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4466 %
Double Excitation Contribution (+/-): 0.1366 % / 0.4167 %
||T1||/||T2|| : 13.4055
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 13 | | 0.686266 |
| 7 3 | 1 1 | 16 | | 0.686266 |
+-----------------------------------------------------------------------------+
| 6 1 2 1 | 1 2 1 2 | 13 7 | (-) 151 | -0.003081 |
| 6 1 2 1 | 2 2 1 2 | 14 7 | (-) 152 | 0.003202 |
| 6 1 2 1 | 3 2 1 2 | 15 7 | (-) 153 | -0.003081 |
| 7 1 3 1 | 1 1 1 2 | 16 6 | (-) 131 | 0.004170 |
| 7 1 3 1 | 3 1 1 2 | 18 6 | (-) 133 | 0.004170 |
| 7 1 3 1 | 1 2 1 2 | 16 7 | (-) 154 | 0.003202 |
| 5 2 1 2 | 5 1 2 1 | 11 11 | (+) 241 | -0.004569 |
| 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | -0.005924 |
| 5 2 1 2 | 4 2 1 1 | 4 12 | (-) 257 | 0.004858 |
| 6 2 2 2 | 1 1 1 1 | 13 11 | (+) 243 | 0.004579 |
| 6 2 2 2 | 1 2 1 1 | 13 12 | (+) 266 | 0.003507 |
| 6 2 2 2 | 1 2 1 1 | 13 12 | (-) 266 | -0.004509 |
| 6 2 2 2 | 2 2 1 1 | 14 12 | (+) 267 | -0.005040 |
| 6 2 2 2 | 2 2 1 1 | 14 12 | (-) 267 | 0.008167 |
| 7 2 3 2 | 1 1 1 1 | 16 11 | (+) 246 | 0.006043 |
| 7 2 3 2 | 1 1 1 1 | 16 11 | (-) 246 | -0.009840 |
| 1 2 5 2 | 1 1 1 1 | 19 11 | (+) 249 | 0.003079 |
| 1 2 5 2 | 1 1 1 1 | 19 11 | (-) 249 | -0.003426 |
| 1 2 5 2 | 3 1 1 1 | 21 11 | (-) 251 | 0.013479 |
| 1 2 5 2 | 5 1 1 1 | 23 11 | (-) 253 | 0.010605 |
| 1 2 5 2 | 1 2 1 1 | 19 12 | (-) 272 | 0.003513 |
| 1 2 5 2 | 3 2 1 1 | 21 12 | (-) 274 | 0.003067 |
| 1 2 5 2 | 4 2 1 1 | 22 12 | (-) 275 | -0.007708 |
| 1 2 5 2 | 5 2 1 1 | 23 12 | (-) 276 | 0.005055 |
| 5 3 1 3 | 2 2 1 1 | 2 14 | (+) 301 | -0.004569 |
| 5 3 1 3 | 4 2 1 1 | 4 14 | (+) 303 | -0.004579 |
| 5 3 1 3 | 1 2 2 1 | 7 14 | (+) 306 | 0.006043 |
| 5 3 1 3 | 1 2 2 1 | 7 14 | (-) 306 | -0.009840 |
| 5 3 1 3 | 4 2 2 1 | 10 14 | (+) 309 | 0.003079 |
| 5 3 1 3 | 4 2 2 1 | 10 14 | (-) 309 | -0.003426 |
| 5 3 1 3 | 6 2 2 1 | 12 14 | (+) 311 | -0.007187 |
| 5 3 1 3 | 6 2 2 1 | 12 14 | (-) 311 | 0.010605 |
| 6 3 2 3 | 1 2 1 1 | 13 14 | (+) 312 | -0.008602 |
| 6 3 2 3 | 2 2 1 1 | 14 14 | (-) 313 | 0.013479 |
| 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | -0.005924 |
| 7 3 3 3 | 3 2 1 1 | 18 14 | (-) 317 | 0.004858 |
| 5 5 1 5 | 4 1 1 1 | 4 15 | (+) 326 | 0.003507 |
| 5 5 1 5 | 4 1 1 1 | 4 15 | (-) 326 | -0.004509 |
| 5 5 1 5 | 5 1 1 1 | 5 15 | (+) 327 | -0.005040 |
| 5 5 1 5 | 5 1 1 1 | 5 15 | (-) 327 | 0.008167 |
| 5 5 1 5 | 3 1 2 1 | 9 15 | (+) 331 | -0.007870 |
| 5 5 1 5 | 4 1 2 1 | 10 15 | (+) 332 | 0.004586 |
| 5 5 1 5 | 4 1 2 1 | 10 15 | (-) 332 | 0.003067 |
| 5 5 1 5 | 6 1 2 1 | 12 15 | (-) 334 | 0.003513 |
| 5 5 1 5 | 6 2 1 1 | 6 16 | (+) 351 | -0.003105 |
| 5 5 1 5 | 3 3 1 1 | 3 17 | (-) 371 | 0.003280 |
| 5 5 1 5 | 5 3 1 1 | 5 17 | (-) 373 | 0.003280 |
| 5 5 1 5 | 1 4 1 1 | 1 18 | (-) 392 | 0.005038 |
| 5 5 1 5 | 2 4 1 1 | 2 18 | (-) 393 | -0.004075 |
| 5 5 1 5 | 3 4 1 1 | 3 18 | (-) 394 | 0.005038 |
| 6 5 2 5 | 1 1 1 1 | 13 15 | (-) 335 | -0.007708 |
| 6 5 2 5 | 2 1 1 1 | 14 15 | (-) 336 | 0.005055 |
| 1 5 5 5 | 5 3 1 1 | 23 17 | (-) 391 | -0.004075 |
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 461 | 0.004908 |
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 462 | 0.004483 |
| 6 2 1 1 | 3 1 1 1 | 3 1 | (-) 463 | -0.004203 |
| 6 2 1 1 | 1 1 2 1 | 4 1 | (-) 464 | -0.004368 |
| 6 2 1 1 | 2 2 2 1 | 5 2 | (-) 480 | -0.003483 |
| 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 506 | 0.007900 |
| 6 2 1 1 | 1 2 2 2 | 4 4 | (-) 509 | -0.007900 |
| 6 2 1 1 | 3 2 2 2 | 6 4 | (-) 511 | 0.003021 |
| 5 2 2 1 | 1 1 1 1 | 7 1 | (-) 467 | 0.011273 |
| 5 2 2 1 | 4 1 1 1 | 10 1 | (-) 470 | -0.011273 |
| 5 2 2 1 | 5 1 1 1 | 11 1 | (-) 471 | -0.006583 |
| 5 2 2 1 | 6 1 1 1 | 12 1 | (-) 472 | 0.005133 |
| 5 2 2 1 | 2 2 1 1 | 8 2 | (-) 483 | 0.003483 |
| 5 2 2 1 | 4 1 1 2 | 10 3 | (+) 500 | -0.003076 |
| 5 2 2 1 | 5 1 1 2 | 11 3 | (+) 501 | -0.003162 |
| 8 2 3 1 | 1 1 1 2 | 13 3 | (-) 503 | -0.004069 |
| 2 2 5 1 | 1 1 1 2 | 14 3 | (-) 504 | -0.004350 |
| 6 1 1 2 | 3 1 1 1 | 3 5 | (-) 523 | -0.003310 |
| 6 1 1 2 | 1 3 2 1 | 4 7 | (-) 554 | 0.003078 |
| 6 1 1 2 | 2 3 2 1 | 5 7 | (+) 555 | -0.003522 |
| 6 1 1 2 | 1 4 1 1 | 1 8 | (+) 566 | -0.003124 |
| 6 1 1 2 | 3 4 1 1 | 3 8 | (+) 568 | 0.003681 |
| 5 1 2 2 | 4 4 1 1 | 10 8 | (+) 575 | 0.003978 |
| 5 1 2 2 | 4 4 1 1 | 10 8 | (-) 575 | -0.006780 |
| 5 1 2 2 | 2 5 1 1 | 8 9 | (-) 588 | -0.009822 |
| 5 1 2 2 | 3 5 1 1 | 9 9 | (-) 589 | 0.003279 |
| 8 1 3 2 | 1 3 1 1 | 13 7 | (+) 563 | 0.004393 |
| 2 1 5 2 | 1 2 1 1 | 14 6 | (+) 549 | -0.006437 |
| 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | 0.009097 |
| 2 1 5 2 | 2 2 1 1 | 15 6 | (+) 550 | -0.003585 |
| 2 1 5 2 | 2 2 1 1 | 15 6 | (-) 550 | -0.004987 |
| 6 6 1 5 | 2 2 1 1 | 2 12 | (-) 627 | 0.009822 |
| 6 6 1 5 | 3 2 1 1 | 3 12 | (-) 628 | -0.003279 |
| 5 6 2 5 | 2 3 1 1 | 8 13 | (+) 648 | -0.003427 |
| 8 6 3 5 | 1 1 1 1 | 13 11 | (+) 623 | 0.007559 |
| 8 6 3 5 | 1 3 1 1 | 13 13 | (-) 653 | 0.005334 |
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 656 | 0.004908 |
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 657 | 0.004483 |
| 7 3 1 1 | 3 1 1 1 | 3 1 | (-) 658 | -0.004203 |
| 7 3 1 1 | 1 1 2 1 | 4 1 | (-) 659 | -0.004368 |
| 7 3 1 1 | 2 1 2 1 | 5 1 | (-) 660 | -0.011273 |
| 7 3 1 1 | 3 2 1 1 | 3 2 | (-) 673 | 0.003483 |
| 7 3 1 1 | 3 2 2 1 | 6 2 | (-) 676 | 0.003483 |
| 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 702 | -0.007900 |
| 7 3 1 1 | 3 2 2 2 | 6 4 | (-) 706 | 0.003021 |
| 5 3 3 1 | 1 1 1 1 | 8 1 | (-) 663 | -0.011273 |
| 5 3 3 1 | 4 1 1 1 | 11 1 | (-) 666 | -0.006583 |
| 5 3 3 1 | 5 1 1 1 | 12 1 | (-) 667 | 0.005133 |
| 5 3 3 1 | 3 1 1 2 | 10 3 | (+) 695 | -0.003076 |
| 5 3 3 1 | 4 1 1 2 | 11 3 | (+) 696 | -0.003162 |
| 5 3 3 1 | 6 1 1 2 | 13 3 | (-) 698 | -0.004069 |
| 3 3 5 1 | 1 1 1 2 | 14 3 | (-) 699 | -0.007900 |
| 3 3 5 1 | 2 1 1 2 | 15 3 | (-) 700 | -0.004350 |
| 7 4 1 2 | 3 1 1 1 | 3 5 | (-) 718 | -0.003310 |
| 7 1 1 3 | 2 3 1 1 | 2 8 | (-) 762 | 0.003078 |
| 7 1 1 3 | 3 3 1 1 | 3 8 | (+) 763 | -0.003522 |
| 7 1 1 3 | 1 4 1 1 | 1 9 | (+) 776 | 0.003681 |
| 7 1 1 3 | 3 5 2 1 | 6 10 | (-) 796 | 0.009822 |
| 8 1 2 3 | 1 5 1 1 | 7 10 | (-) 797 | -0.003279 |
| 5 1 3 3 | 5 2 1 1 | 12 7 | (+) 757 | -0.006437 |
| 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | 0.009097 |
| 5 1 3 3 | 6 2 1 1 | 13 7 | (+) 758 | -0.003585 |
| 5 1 3 3 | 6 2 1 1 | 13 7 | (-) 758 | -0.004987 |
| 5 1 3 3 | 4 3 1 1 | 11 8 | (+) 771 | 0.004393 |
| 5 1 3 3 | 1 4 1 1 | 8 9 | (+) 783 | 0.003978 |
| 5 1 3 3 | 1 4 1 1 | 8 9 | (-) 783 | -0.006780 |
| 3 1 5 3 | 1 1 1 1 | 14 6 | (-) 744 | 0.009822 |
| 3 1 5 3 | 2 1 1 1 | 15 6 | (-) 745 | -0.003279 |
| 3 1 5 3 | 1 3 1 1 | 14 8 | (+) 774 | -0.003124 |
| 3 1 5 3 | 2 4 1 1 | 15 9 | (+) 790 | -0.007559 |
| 5 7 3 5 | 2 3 1 1 | 9 13 | (+) 844 | -0.003427 |
| 5 7 3 5 | 6 3 1 1 | 13 13 | (-) 848 | 0.005334 |
| 6 4 3 1 | 1 1 1 2 | 6 2 | (+) 865 | -0.004579 |
| 4 3 5 2 | 1 2 1 1 | 9 4 | (+) 886 | -0.004579 |
| 8 2 1 3 | 1 1 2 1 | 2 5 | (+) 888 | 0.007187 |
| 8 2 1 3 | 1 2 1 1 | 1 6 | (+) 896 | -0.004586 |
| 7 2 2 3 | 1 1 1 1 | 3 5 | (+) 889 | 0.008602 |
| 6 2 3 3 | 2 2 1 1 | 7 6 | (+) 902 | 0.003105 |
| 4 2 5 3 | 1 1 1 1 | 9 5 | (+) 895 | 0.007870 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9729
Printed all single excitations greater than 0.199446
Printed all double excitations greater than 0.002976
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.9001 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4145 %
Double Excitation Contribution (+/-): 0.1120 % / 0.4734 %
||T1||/||T2|| : 13.0310
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 13 | | -0.692067 |
| 7 3 | 1 1 | 16 | | 0.692067 |
+-----------------------------------------------------------------------------+
| 6 1 2 1 | 1 2 1 2 | 13 7 | (-) 151 | 0.003260 |
| 6 1 2 1 | 2 2 1 2 | 14 7 | (-) 152 | -0.003200 |
| 6 1 2 1 | 3 2 1 2 | 15 7 | (-) 153 | -0.003260 |
| 7 1 3 1 | 1 1 1 2 | 16 6 | (-) 131 | -0.003405 |
| 7 1 3 1 | 3 1 1 2 | 18 6 | (-) 133 | 0.003405 |
| 7 1 3 1 | 1 2 1 2 | 16 7 | (-) 154 | 0.003200 |
| 5 2 1 2 | 5 1 2 1 | 11 11 | (+) 241 | 0.004730 |
| 5 2 1 2 | 1 2 1 1 | 1 12 | (-) 254 | -0.011034 |
| 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | 0.008511 |
| 5 2 1 2 | 4 2 1 1 | 4 12 | (-) 257 | -0.005417 |
| 6 2 2 2 | 1 1 1 1 | 13 11 | (+) 243 | -0.004678 |
| 6 2 2 2 | 1 2 1 1 | 13 12 | (+) 266 | -0.003913 |
| 6 2 2 2 | 1 2 1 1 | 13 12 | (-) 266 | 0.004141 |
| 6 2 2 2 | 2 2 1 1 | 14 12 | (+) 267 | 0.004972 |
| 6 2 2 2 | 2 2 1 1 | 14 12 | (-) 267 | -0.007964 |
| 7 2 3 2 | 1 1 1 1 | 16 11 | (+) 246 | -0.006385 |
| 7 2 3 2 | 1 1 1 1 | 16 11 | (-) 246 | 0.010952 |
| 7 2 3 2 | 3 2 1 1 | 18 12 | (-) 271 | -0.003142 |
| 1 2 5 2 | 1 1 1 1 | 19 11 | (-) 249 | 0.003627 |
| 1 2 5 2 | 3 1 1 1 | 21 11 | (-) 251 | -0.013722 |
| 1 2 5 2 | 5 1 1 1 | 23 11 | (-) 253 | -0.008592 |
| 1 2 5 2 | 1 2 1 1 | 19 12 | (-) 272 | -0.003437 |
| 1 2 5 2 | 2 2 1 1 | 20 12 | (-) 273 | -0.010307 |
| 1 2 5 2 | 3 2 1 1 | 21 12 | (-) 274 | 0.005564 |
| 1 2 5 2 | 4 2 1 1 | 22 12 | (-) 275 | 0.006721 |
| 1 2 5 2 | 5 2 1 1 | 23 12 | (-) 276 | -0.005479 |
| 5 3 1 3 | 2 2 1 1 | 2 14 | (+) 301 | -0.004730 |
| 5 3 1 3 | 4 2 1 1 | 4 14 | (+) 303 | -0.004678 |
| 5 3 1 3 | 1 2 2 1 | 7 14 | (+) 306 | 0.006385 |
| 5 3 1 3 | 1 2 2 1 | 7 14 | (-) 306 | -0.010952 |
| 5 3 1 3 | 4 2 2 1 | 10 14 | (-) 309 | -0.003627 |
| 5 3 1 3 | 6 2 2 1 | 12 14 | (+) 311 | -0.008458 |
| 5 3 1 3 | 6 2 2 1 | 12 14 | (-) 311 | 0.008592 |
| 6 3 2 3 | 1 2 1 1 | 13 14 | (+) 312 | 0.003421 |
| 6 3 2 3 | 1 2 1 1 | 13 14 | (-) 312 | 0.011034 |
| 6 3 2 3 | 2 2 1 1 | 14 14 | (-) 313 | 0.013722 |
| 7 3 3 3 | 2 1 1 1 | 17 13 | (-) 293 | -0.003778 |
| 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | -0.008511 |
| 7 3 3 3 | 3 2 1 1 | 18 14 | (-) 317 | 0.005417 |
| 5 5 1 5 | 4 1 1 1 | 4 15 | (+) 326 | 0.003913 |
| 5 5 1 5 | 4 1 1 1 | 4 15 | (-) 326 | -0.004141 |
| 5 5 1 5 | 5 1 1 1 | 5 15 | (+) 327 | -0.004972 |
| 5 5 1 5 | 5 1 1 1 | 5 15 | (-) 327 | 0.007964 |
| 5 5 1 5 | 3 1 2 1 | 9 15 | (+) 331 | -0.004088 |
| 5 5 1 5 | 3 1 2 1 | 9 15 | (-) 331 | 0.010307 |
| 5 5 1 5 | 4 1 2 1 | 10 15 | (+) 332 | -0.003474 |
| 5 5 1 5 | 4 1 2 1 | 10 15 | (-) 332 | -0.005564 |
| 5 5 1 5 | 5 1 2 1 | 11 15 | (-) 333 | 0.003142 |
| 5 5 1 5 | 6 1 2 1 | 12 15 | (-) 334 | 0.003437 |
| 5 5 1 5 | 6 2 1 1 | 6 16 | (-) 351 | 0.003778 |
| 5 5 1 5 | 3 3 1 1 | 3 17 | (-) 371 | -0.003197 |
| 5 5 1 5 | 5 3 1 1 | 5 17 | (-) 373 | 0.003197 |
| 5 5 1 5 | 1 4 1 1 | 1 18 | (-) 392 | -0.004770 |
| 5 5 1 5 | 2 4 1 1 | 2 18 | (-) 393 | -0.003724 |
| 5 5 1 5 | 3 4 1 1 | 3 18 | (-) 394 | 0.004770 |
| 6 5 2 5 | 1 1 1 1 | 13 15 | (-) 335 | -0.006721 |
| 6 5 2 5 | 2 1 1 1 | 14 15 | (-) 336 | 0.005479 |
| 1 5 5 5 | 5 3 1 1 | 23 17 | (-) 391 | 0.003724 |
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 461 | -0.005050 |
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 462 | -0.004570 |
| 6 2 1 1 | 3 1 1 1 | 3 1 | (-) 463 | 0.004293 |
| 6 2 1 1 | 1 1 2 1 | 4 1 | (-) 464 | 0.004304 |
| 6 2 1 1 | 2 1 2 1 | 5 1 | (-) 465 | 0.003085 |
| 6 2 1 1 | 2 2 2 1 | 5 2 | (-) 480 | 0.003435 |
| 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 506 | -0.007970 |
| 6 2 1 1 | 3 2 2 2 | 6 4 | (-) 511 | -0.003330 |
| 5 2 2 1 | 1 1 1 1 | 7 1 | (-) 467 | -0.011505 |
| 5 2 2 1 | 4 1 1 1 | 10 1 | (-) 470 | 0.006683 |
| 5 2 2 1 | 5 1 1 1 | 11 1 | (-) 471 | 0.006488 |
| 5 2 2 1 | 6 1 1 1 | 12 1 | (-) 472 | -0.005364 |
| 5 2 2 1 | 4 1 1 2 | 10 3 | (+) 500 | 0.003320 |
| 5 2 2 1 | 5 1 1 2 | 11 3 | (+) 501 | 0.003474 |
| 8 2 3 1 | 1 1 1 2 | 13 3 | (-) 503 | 0.004189 |
| 2 2 5 1 | 1 1 1 2 | 14 3 | (-) 504 | 0.004641 |
| 6 1 1 2 | 3 1 1 1 | 3 5 | (-) 523 | 0.003390 |
| 6 1 1 2 | 1 3 2 1 | 4 7 | (-) 554 | -0.003134 |
| 6 1 1 2 | 2 3 2 1 | 5 7 | (+) 555 | 0.003442 |
| 6 1 1 2 | 3 4 1 1 | 3 8 | (+) 568 | -0.003565 |
| 5 1 2 2 | 3 4 1 1 | 9 8 | (-) 574 | 0.005473 |
| 5 1 2 2 | 4 4 1 1 | 10 8 | (+) 575 | -0.003971 |
| 5 1 2 2 | 4 4 1 1 | 10 8 | (-) 575 | 0.006945 |
| 5 1 2 2 | 1 5 1 1 | 7 9 | (-) 587 | 0.003452 |
| 5 1 2 2 | 2 5 1 1 | 8 9 | (-) 588 | 0.009594 |
| 5 1 2 2 | 3 5 1 1 | 9 9 | (-) 589 | -0.003169 |
| 8 1 3 2 | 1 2 1 1 | 13 6 | (-) 548 | -0.004283 |
| 8 1 3 2 | 1 3 1 1 | 13 7 | (+) 563 | -0.004029 |
| 2 1 5 2 | 1 2 1 1 | 14 6 | (+) 549 | 0.006575 |
| 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | -0.010228 |
| 2 1 5 2 | 2 2 1 1 | 15 6 | (+) 550 | 0.004071 |
| 2 1 5 2 | 2 2 1 1 | 15 6 | (-) 550 | 0.005380 |
| 5 6 2 5 | 2 3 1 1 | 8 13 | (+) 648 | 0.003245 |
| 8 6 3 5 | 1 1 1 1 | 13 11 | (-) 623 | -0.003906 |
| 8 6 3 5 | 1 3 1 1 | 13 13 | (-) 653 | -0.005245 |
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 656 | 0.005050 |
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 657 | 0.004570 |
| 7 3 1 1 | 3 1 1 1 | 3 1 | (-) 658 | -0.004293 |
| 7 3 1 1 | 1 1 2 1 | 4 1 | (-) 659 | -0.004304 |
| 7 3 1 1 | 2 1 2 1 | 5 1 | (-) 660 | -0.006683 |
| 7 3 1 1 | 3 1 2 1 | 6 1 | (-) 661 | -0.003085 |
| 7 3 1 1 | 3 2 2 1 | 6 2 | (-) 676 | 0.003435 |
| 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 702 | -0.007970 |
| 7 3 1 1 | 3 2 2 2 | 6 4 | (-) 706 | 0.003330 |
| 5 3 3 1 | 1 1 1 1 | 8 1 | (-) 663 | -0.011505 |
| 5 3 3 1 | 4 1 1 1 | 11 1 | (-) 666 | -0.006488 |
| 5 3 3 1 | 5 1 1 1 | 12 1 | (-) 667 | 0.005364 |
| 5 3 3 1 | 3 1 1 2 | 10 3 | (+) 695 | -0.003320 |
| 5 3 3 1 | 4 1 1 2 | 11 3 | (+) 696 | -0.003474 |
| 5 3 3 1 | 6 1 1 2 | 13 3 | (-) 698 | -0.004189 |
| 3 3 5 1 | 2 1 1 2 | 15 3 | (-) 700 | -0.004641 |
| 7 4 1 2 | 3 1 1 1 | 3 5 | (-) 718 | -0.003390 |
| 7 1 1 3 | 3 2 2 1 | 6 7 | (-) 751 | 0.004283 |
| 7 1 1 3 | 2 3 1 1 | 2 8 | (-) 762 | 0.003134 |
| 7 1 1 3 | 3 3 1 1 | 3 8 | (+) 763 | -0.003442 |
| 7 1 1 3 | 1 4 1 1 | 1 9 | (+) 776 | 0.003565 |
| 7 1 1 3 | 2 4 1 1 | 2 9 | (-) 777 | -0.005473 |
| 7 1 1 3 | 3 5 2 1 | 6 10 | (-) 796 | 0.009594 |
| 8 1 2 3 | 1 5 1 1 | 7 10 | (-) 797 | -0.003169 |
| 5 1 3 3 | 4 1 1 1 | 11 6 | (-) 741 | -0.003906 |
| 5 1 3 3 | 5 2 1 1 | 12 7 | (+) 757 | -0.006575 |
| 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | 0.010228 |
| 5 1 3 3 | 6 2 1 1 | 13 7 | (+) 758 | -0.004071 |
| 5 1 3 3 | 6 2 1 1 | 13 7 | (-) 758 | -0.005380 |
| 5 1 3 3 | 4 3 1 1 | 11 8 | (+) 771 | 0.004029 |
| 5 1 3 3 | 1 4 1 1 | 8 9 | (+) 783 | 0.003971 |
| 5 1 3 3 | 1 4 1 1 | 8 9 | (-) 783 | -0.006945 |
| 3 1 5 3 | 2 4 1 1 | 15 9 | (-) 790 | 0.003452 |
| 5 7 3 5 | 2 3 1 1 | 9 13 | (+) 844 | -0.003245 |
| 5 7 3 5 | 6 3 1 1 | 13 13 | (-) 848 | 0.005245 |
| 6 4 3 1 | 1 1 1 2 | 6 2 | (+) 865 | -0.004623 |
| 6 4 3 1 | 1 1 1 2 | 6 2 | (-) 865 | -0.006901 |
| 6 4 3 1 | 2 1 1 2 | 7 2 | (+) 866 | -0.003137 |
| 6 4 3 1 | 2 1 1 2 | 7 2 | (-) 866 | -0.005138 |
| 7 3 2 2 | 1 1 1 1 | 3 3 | (+) 871 | -0.003362 |
| 7 3 2 2 | 1 1 1 1 | 3 3 | (-) 871 | -0.006657 |
| 6 3 3 2 | 3 1 1 1 | 8 3 | (-) 876 | -0.003242 |
| 4 3 5 2 | 1 2 1 1 | 9 4 | (+) 886 | 0.004623 |
| 4 3 5 2 | 1 2 1 1 | 9 4 | (-) 886 | 0.006901 |
| 8 2 1 3 | 1 1 1 1 | 1 5 | (+) 887 | 0.003137 |
| 8 2 1 3 | 1 1 1 1 | 1 5 | (-) 887 | 0.005138 |
| 8 2 1 3 | 1 1 2 1 | 2 5 | (+) 888 | -0.008458 |
| 8 2 1 3 | 1 2 1 1 | 1 6 | (+) 896 | -0.003474 |
| 7 2 2 3 | 1 1 1 1 | 3 5 | (+) 889 | 0.003421 |
| 6 2 3 3 | 1 1 1 1 | 6 5 | (+) 892 | 0.003362 |
| 6 2 3 3 | 1 1 1 1 | 6 5 | (-) 892 | 0.006657 |
| 4 2 5 3 | 1 1 1 1 | 9 5 | (+) 895 | -0.004088 |
| 4 2 5 3 | 1 1 1 1 | 9 5 | (-) 895 | 0.003242 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9812
Printed all single excitations greater than 0.199414
Printed all double excitations greater than 0.003061
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.0358 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9032 %
Double Excitation Contribution (+/-): 0.1906 % / 0.9063 %
||T1||/||T2|| : 9.4959
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 19 | | 0.368030 |
| 5 1 | 1 2 | 7 | | 0.893785 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 6 1 2 2 | 12 6 | (-) 127 | 0.021757 |
| 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | 0.030021 |
| 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | 0.030021 |
| 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | -0.023553 |
| 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.023553 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9683
Printed all single excitations greater than 0.198900
Printed all double excitations greater than 0.020946
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.809802
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.613958 16.706643
2 0.657815 17.900069
3 0.809802 22.035835
Converged root to diff. 0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -107.821381339275021
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.7066 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4466 %
Double Excitation Contribution (+/-): 0.1366 % / 0.4167 %
||T1||/||T2|| : 13.4055
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 13 | | 0.686266 |
| 7 3 | 1 1 | 16 | | 0.686266 |
+-----------------------------------------------------------------------------+
| 6 1 2 1 | 1 2 1 2 | 13 7 | (-) 151 | -0.003081 |
| 6 1 2 1 | 2 2 1 2 | 14 7 | (-) 152 | 0.003202 |
| 6 1 2 1 | 3 2 1 2 | 15 7 | (-) 153 | -0.003081 |
| 7 1 3 1 | 1 1 1 2 | 16 6 | (-) 131 | 0.004170 |
| 7 1 3 1 | 3 1 1 2 | 18 6 | (-) 133 | 0.004170 |
| 7 1 3 1 | 1 2 1 2 | 16 7 | (-) 154 | 0.003202 |
| 5 2 1 2 | 5 1 2 1 | 11 11 | (+) 241 | -0.004569 |
| 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | -0.005924 |
| 5 2 1 2 | 4 2 1 1 | 4 12 | (-) 257 | 0.004858 |
| 6 2 2 2 | 1 1 1 1 | 13 11 | (+) 243 | 0.004579 |
| 6 2 2 2 | 1 2 1 1 | 13 12 | (+) 266 | 0.003507 |
| 6 2 2 2 | 1 2 1 1 | 13 12 | (-) 266 | -0.004509 |
| 6 2 2 2 | 2 2 1 1 | 14 12 | (+) 267 | -0.005040 |
| 6 2 2 2 | 2 2 1 1 | 14 12 | (-) 267 | 0.008167 |
| 7 2 3 2 | 1 1 1 1 | 16 11 | (+) 246 | 0.006043 |
| 7 2 3 2 | 1 1 1 1 | 16 11 | (-) 246 | -0.009840 |
| 1 2 5 2 | 1 1 1 1 | 19 11 | (+) 249 | 0.003079 |
| 1 2 5 2 | 1 1 1 1 | 19 11 | (-) 249 | -0.003426 |
| 1 2 5 2 | 3 1 1 1 | 21 11 | (-) 251 | 0.013479 |
| 1 2 5 2 | 5 1 1 1 | 23 11 | (-) 253 | 0.010605 |
| 1 2 5 2 | 1 2 1 1 | 19 12 | (-) 272 | 0.003513 |
| 1 2 5 2 | 3 2 1 1 | 21 12 | (-) 274 | 0.003067 |
| 1 2 5 2 | 4 2 1 1 | 22 12 | (-) 275 | -0.007708 |
| 1 2 5 2 | 5 2 1 1 | 23 12 | (-) 276 | 0.005055 |
| 5 3 1 3 | 2 2 1 1 | 2 14 | (+) 301 | -0.004569 |
| 5 3 1 3 | 4 2 1 1 | 4 14 | (+) 303 | -0.004579 |
| 5 3 1 3 | 1 2 2 1 | 7 14 | (+) 306 | 0.006043 |
| 5 3 1 3 | 1 2 2 1 | 7 14 | (-) 306 | -0.009840 |
| 5 3 1 3 | 4 2 2 1 | 10 14 | (+) 309 | 0.003079 |
| 5 3 1 3 | 4 2 2 1 | 10 14 | (-) 309 | -0.003426 |
| 5 3 1 3 | 6 2 2 1 | 12 14 | (+) 311 | -0.007187 |
| 5 3 1 3 | 6 2 2 1 | 12 14 | (-) 311 | 0.010605 |
| 6 3 2 3 | 1 2 1 1 | 13 14 | (+) 312 | -0.008602 |
| 6 3 2 3 | 2 2 1 1 | 14 14 | (-) 313 | 0.013479 |
| 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | -0.005924 |
| 7 3 3 3 | 3 2 1 1 | 18 14 | (-) 317 | 0.004858 |
| 5 5 1 5 | 4 1 1 1 | 4 15 | (+) 326 | 0.003507 |
| 5 5 1 5 | 4 1 1 1 | 4 15 | (-) 326 | -0.004509 |
| 5 5 1 5 | 5 1 1 1 | 5 15 | (+) 327 | -0.005040 |
| 5 5 1 5 | 5 1 1 1 | 5 15 | (-) 327 | 0.008167 |
| 5 5 1 5 | 3 1 2 1 | 9 15 | (+) 331 | -0.007870 |
| 5 5 1 5 | 4 1 2 1 | 10 15 | (+) 332 | 0.004586 |
| 5 5 1 5 | 4 1 2 1 | 10 15 | (-) 332 | 0.003067 |
| 5 5 1 5 | 6 1 2 1 | 12 15 | (-) 334 | 0.003513 |
| 5 5 1 5 | 6 2 1 1 | 6 16 | (+) 351 | -0.003105 |
| 5 5 1 5 | 3 3 1 1 | 3 17 | (-) 371 | 0.003280 |
| 5 5 1 5 | 5 3 1 1 | 5 17 | (-) 373 | 0.003280 |
| 5 5 1 5 | 1 4 1 1 | 1 18 | (-) 392 | 0.005038 |
| 5 5 1 5 | 2 4 1 1 | 2 18 | (-) 393 | -0.004075 |
| 5 5 1 5 | 3 4 1 1 | 3 18 | (-) 394 | 0.005038 |
| 6 5 2 5 | 1 1 1 1 | 13 15 | (-) 335 | -0.007708 |
| 6 5 2 5 | 2 1 1 1 | 14 15 | (-) 336 | 0.005055 |
| 1 5 5 5 | 5 3 1 1 | 23 17 | (-) 391 | -0.004075 |
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 461 | 0.004908 |
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 462 | 0.004483 |
| 6 2 1 1 | 3 1 1 1 | 3 1 | (-) 463 | -0.004203 |
| 6 2 1 1 | 1 1 2 1 | 4 1 | (-) 464 | -0.004368 |
| 6 2 1 1 | 2 2 2 1 | 5 2 | (-) 480 | -0.003483 |
| 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 506 | 0.007900 |
| 6 2 1 1 | 1 2 2 2 | 4 4 | (-) 509 | -0.007900 |
| 6 2 1 1 | 3 2 2 2 | 6 4 | (-) 511 | 0.003021 |
| 5 2 2 1 | 1 1 1 1 | 7 1 | (-) 467 | 0.011273 |
| 5 2 2 1 | 4 1 1 1 | 10 1 | (-) 470 | -0.011273 |
| 5 2 2 1 | 5 1 1 1 | 11 1 | (-) 471 | -0.006583 |
| 5 2 2 1 | 6 1 1 1 | 12 1 | (-) 472 | 0.005133 |
| 5 2 2 1 | 2 2 1 1 | 8 2 | (-) 483 | 0.003483 |
| 5 2 2 1 | 4 1 1 2 | 10 3 | (+) 500 | -0.003076 |
| 5 2 2 1 | 5 1 1 2 | 11 3 | (+) 501 | -0.003162 |
| 8 2 3 1 | 1 1 1 2 | 13 3 | (-) 503 | -0.004069 |
| 2 2 5 1 | 1 1 1 2 | 14 3 | (-) 504 | -0.004350 |
| 6 1 1 2 | 3 1 1 1 | 3 5 | (-) 523 | -0.003310 |
| 6 1 1 2 | 1 3 2 1 | 4 7 | (-) 554 | 0.003078 |
| 6 1 1 2 | 2 3 2 1 | 5 7 | (+) 555 | -0.003522 |
| 6 1 1 2 | 1 4 1 1 | 1 8 | (+) 566 | -0.003124 |
| 6 1 1 2 | 3 4 1 1 | 3 8 | (+) 568 | 0.003681 |
| 5 1 2 2 | 4 4 1 1 | 10 8 | (+) 575 | 0.003978 |
| 5 1 2 2 | 4 4 1 1 | 10 8 | (-) 575 | -0.006780 |
| 5 1 2 2 | 2 5 1 1 | 8 9 | (-) 588 | -0.009822 |
| 5 1 2 2 | 3 5 1 1 | 9 9 | (-) 589 | 0.003279 |
| 8 1 3 2 | 1 3 1 1 | 13 7 | (+) 563 | 0.004393 |
| 2 1 5 2 | 1 2 1 1 | 14 6 | (+) 549 | -0.006437 |
| 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | 0.009097 |
| 2 1 5 2 | 2 2 1 1 | 15 6 | (+) 550 | -0.003585 |
| 2 1 5 2 | 2 2 1 1 | 15 6 | (-) 550 | -0.004987 |
| 6 6 1 5 | 2 2 1 1 | 2 12 | (-) 627 | 0.009822 |
| 6 6 1 5 | 3 2 1 1 | 3 12 | (-) 628 | -0.003279 |
| 5 6 2 5 | 2 3 1 1 | 8 13 | (+) 648 | -0.003427 |
| 8 6 3 5 | 1 1 1 1 | 13 11 | (+) 623 | 0.007559 |
| 8 6 3 5 | 1 3 1 1 | 13 13 | (-) 653 | 0.005334 |
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 656 | 0.004908 |
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 657 | 0.004483 |
| 7 3 1 1 | 3 1 1 1 | 3 1 | (-) 658 | -0.004203 |
| 7 3 1 1 | 1 1 2 1 | 4 1 | (-) 659 | -0.004368 |
| 7 3 1 1 | 2 1 2 1 | 5 1 | (-) 660 | -0.011273 |
| 7 3 1 1 | 3 2 1 1 | 3 2 | (-) 673 | 0.003483 |
| 7 3 1 1 | 3 2 2 1 | 6 2 | (-) 676 | 0.003483 |
| 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 702 | -0.007900 |
| 7 3 1 1 | 3 2 2 2 | 6 4 | (-) 706 | 0.003021 |
| 5 3 3 1 | 1 1 1 1 | 8 1 | (-) 663 | -0.011273 |
| 5 3 3 1 | 4 1 1 1 | 11 1 | (-) 666 | -0.006583 |
| 5 3 3 1 | 5 1 1 1 | 12 1 | (-) 667 | 0.005133 |
| 5 3 3 1 | 3 1 1 2 | 10 3 | (+) 695 | -0.003076 |
| 5 3 3 1 | 4 1 1 2 | 11 3 | (+) 696 | -0.003162 |
| 5 3 3 1 | 6 1 1 2 | 13 3 | (-) 698 | -0.004069 |
| 3 3 5 1 | 1 1 1 2 | 14 3 | (-) 699 | -0.007900 |
| 3 3 5 1 | 2 1 1 2 | 15 3 | (-) 700 | -0.004350 |
| 7 4 1 2 | 3 1 1 1 | 3 5 | (-) 718 | -0.003310 |
| 7 1 1 3 | 2 3 1 1 | 2 8 | (-) 762 | 0.003078 |
| 7 1 1 3 | 3 3 1 1 | 3 8 | (+) 763 | -0.003522 |
| 7 1 1 3 | 1 4 1 1 | 1 9 | (+) 776 | 0.003681 |
| 7 1 1 3 | 3 5 2 1 | 6 10 | (-) 796 | 0.009822 |
| 8 1 2 3 | 1 5 1 1 | 7 10 | (-) 797 | -0.003279 |
| 5 1 3 3 | 5 2 1 1 | 12 7 | (+) 757 | -0.006437 |
| 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | 0.009097 |
| 5 1 3 3 | 6 2 1 1 | 13 7 | (+) 758 | -0.003585 |
| 5 1 3 3 | 6 2 1 1 | 13 7 | (-) 758 | -0.004987 |
| 5 1 3 3 | 4 3 1 1 | 11 8 | (+) 771 | 0.004393 |
| 5 1 3 3 | 1 4 1 1 | 8 9 | (+) 783 | 0.003978 |
| 5 1 3 3 | 1 4 1 1 | 8 9 | (-) 783 | -0.006780 |
| 3 1 5 3 | 1 1 1 1 | 14 6 | (-) 744 | 0.009822 |
| 3 1 5 3 | 2 1 1 1 | 15 6 | (-) 745 | -0.003279 |
| 3 1 5 3 | 1 3 1 1 | 14 8 | (+) 774 | -0.003124 |
| 3 1 5 3 | 2 4 1 1 | 15 9 | (+) 790 | -0.007559 |
| 5 7 3 5 | 2 3 1 1 | 9 13 | (+) 844 | -0.003427 |
| 5 7 3 5 | 6 3 1 1 | 13 13 | (-) 848 | 0.005334 |
| 6 4 3 1 | 1 1 1 2 | 6 2 | (+) 865 | -0.004579 |
| 4 3 5 2 | 1 2 1 1 | 9 4 | (+) 886 | -0.004579 |
| 8 2 1 3 | 1 1 2 1 | 2 5 | (+) 888 | 0.007187 |
| 8 2 1 3 | 1 2 1 1 | 1 6 | (+) 896 | -0.004586 |
| 7 2 2 3 | 1 1 1 1 | 3 5 | (+) 889 | 0.008602 |
| 6 2 3 3 | 2 2 1 1 | 7 6 | (+) 902 | 0.003105 |
| 4 2 5 3 | 1 1 1 1 | 9 5 | (+) 895 | 0.007870 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9729
Printed all single excitations greater than 0.199446
Printed all double excitations greater than 0.002976
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.9001 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4145 %
Double Excitation Contribution (+/-): 0.1120 % / 0.4734 %
||T1||/||T2|| : 13.0310
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 13 | | -0.692067 |
| 7 3 | 1 1 | 16 | | 0.692067 |
+-----------------------------------------------------------------------------+
| 6 1 2 1 | 1 2 1 2 | 13 7 | (-) 151 | 0.003260 |
| 6 1 2 1 | 2 2 1 2 | 14 7 | (-) 152 | -0.003200 |
| 6 1 2 1 | 3 2 1 2 | 15 7 | (-) 153 | -0.003260 |
| 7 1 3 1 | 1 1 1 2 | 16 6 | (-) 131 | -0.003405 |
| 7 1 3 1 | 3 1 1 2 | 18 6 | (-) 133 | 0.003405 |
| 7 1 3 1 | 1 2 1 2 | 16 7 | (-) 154 | 0.003200 |
| 5 2 1 2 | 5 1 2 1 | 11 11 | (+) 241 | 0.004730 |
| 5 2 1 2 | 1 2 1 1 | 1 12 | (-) 254 | -0.011034 |
| 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | 0.008511 |
| 5 2 1 2 | 4 2 1 1 | 4 12 | (-) 257 | -0.005417 |
| 6 2 2 2 | 1 1 1 1 | 13 11 | (+) 243 | -0.004678 |
| 6 2 2 2 | 1 2 1 1 | 13 12 | (+) 266 | -0.003913 |
| 6 2 2 2 | 1 2 1 1 | 13 12 | (-) 266 | 0.004141 |
| 6 2 2 2 | 2 2 1 1 | 14 12 | (+) 267 | 0.004972 |
| 6 2 2 2 | 2 2 1 1 | 14 12 | (-) 267 | -0.007964 |
| 7 2 3 2 | 1 1 1 1 | 16 11 | (+) 246 | -0.006385 |
| 7 2 3 2 | 1 1 1 1 | 16 11 | (-) 246 | 0.010952 |
| 7 2 3 2 | 3 2 1 1 | 18 12 | (-) 271 | -0.003142 |
| 1 2 5 2 | 1 1 1 1 | 19 11 | (-) 249 | 0.003627 |
| 1 2 5 2 | 3 1 1 1 | 21 11 | (-) 251 | -0.013722 |
| 1 2 5 2 | 5 1 1 1 | 23 11 | (-) 253 | -0.008592 |
| 1 2 5 2 | 1 2 1 1 | 19 12 | (-) 272 | -0.003437 |
| 1 2 5 2 | 2 2 1 1 | 20 12 | (-) 273 | -0.010307 |
| 1 2 5 2 | 3 2 1 1 | 21 12 | (-) 274 | 0.005564 |
| 1 2 5 2 | 4 2 1 1 | 22 12 | (-) 275 | 0.006721 |
| 1 2 5 2 | 5 2 1 1 | 23 12 | (-) 276 | -0.005479 |
| 5 3 1 3 | 2 2 1 1 | 2 14 | (+) 301 | -0.004730 |
| 5 3 1 3 | 4 2 1 1 | 4 14 | (+) 303 | -0.004678 |
| 5 3 1 3 | 1 2 2 1 | 7 14 | (+) 306 | 0.006385 |
| 5 3 1 3 | 1 2 2 1 | 7 14 | (-) 306 | -0.010952 |
| 5 3 1 3 | 4 2 2 1 | 10 14 | (-) 309 | -0.003627 |
| 5 3 1 3 | 6 2 2 1 | 12 14 | (+) 311 | -0.008458 |
| 5 3 1 3 | 6 2 2 1 | 12 14 | (-) 311 | 0.008592 |
| 6 3 2 3 | 1 2 1 1 | 13 14 | (+) 312 | 0.003421 |
| 6 3 2 3 | 1 2 1 1 | 13 14 | (-) 312 | 0.011034 |
| 6 3 2 3 | 2 2 1 1 | 14 14 | (-) 313 | 0.013722 |
| 7 3 3 3 | 2 1 1 1 | 17 13 | (-) 293 | -0.003778 |
| 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | -0.008511 |
| 7 3 3 3 | 3 2 1 1 | 18 14 | (-) 317 | 0.005417 |
| 5 5 1 5 | 4 1 1 1 | 4 15 | (+) 326 | 0.003913 |
| 5 5 1 5 | 4 1 1 1 | 4 15 | (-) 326 | -0.004141 |
| 5 5 1 5 | 5 1 1 1 | 5 15 | (+) 327 | -0.004972 |
| 5 5 1 5 | 5 1 1 1 | 5 15 | (-) 327 | 0.007964 |
| 5 5 1 5 | 3 1 2 1 | 9 15 | (+) 331 | -0.004088 |
| 5 5 1 5 | 3 1 2 1 | 9 15 | (-) 331 | 0.010307 |
| 5 5 1 5 | 4 1 2 1 | 10 15 | (+) 332 | -0.003474 |
| 5 5 1 5 | 4 1 2 1 | 10 15 | (-) 332 | -0.005564 |
| 5 5 1 5 | 5 1 2 1 | 11 15 | (-) 333 | 0.003142 |
| 5 5 1 5 | 6 1 2 1 | 12 15 | (-) 334 | 0.003437 |
| 5 5 1 5 | 6 2 1 1 | 6 16 | (-) 351 | 0.003778 |
| 5 5 1 5 | 3 3 1 1 | 3 17 | (-) 371 | -0.003197 |
| 5 5 1 5 | 5 3 1 1 | 5 17 | (-) 373 | 0.003197 |
| 5 5 1 5 | 1 4 1 1 | 1 18 | (-) 392 | -0.004770 |
| 5 5 1 5 | 2 4 1 1 | 2 18 | (-) 393 | -0.003724 |
| 5 5 1 5 | 3 4 1 1 | 3 18 | (-) 394 | 0.004770 |
| 6 5 2 5 | 1 1 1 1 | 13 15 | (-) 335 | -0.006721 |
| 6 5 2 5 | 2 1 1 1 | 14 15 | (-) 336 | 0.005479 |
| 1 5 5 5 | 5 3 1 1 | 23 17 | (-) 391 | 0.003724 |
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 461 | -0.005050 |
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 462 | -0.004570 |
| 6 2 1 1 | 3 1 1 1 | 3 1 | (-) 463 | 0.004293 |
| 6 2 1 1 | 1 1 2 1 | 4 1 | (-) 464 | 0.004304 |
| 6 2 1 1 | 2 1 2 1 | 5 1 | (-) 465 | 0.003085 |
| 6 2 1 1 | 2 2 2 1 | 5 2 | (-) 480 | 0.003435 |
| 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 506 | -0.007970 |
| 6 2 1 1 | 3 2 2 2 | 6 4 | (-) 511 | -0.003330 |
| 5 2 2 1 | 1 1 1 1 | 7 1 | (-) 467 | -0.011505 |
| 5 2 2 1 | 4 1 1 1 | 10 1 | (-) 470 | 0.006683 |
| 5 2 2 1 | 5 1 1 1 | 11 1 | (-) 471 | 0.006488 |
| 5 2 2 1 | 6 1 1 1 | 12 1 | (-) 472 | -0.005364 |
| 5 2 2 1 | 4 1 1 2 | 10 3 | (+) 500 | 0.003320 |
| 5 2 2 1 | 5 1 1 2 | 11 3 | (+) 501 | 0.003474 |
| 8 2 3 1 | 1 1 1 2 | 13 3 | (-) 503 | 0.004189 |
| 2 2 5 1 | 1 1 1 2 | 14 3 | (-) 504 | 0.004641 |
| 6 1 1 2 | 3 1 1 1 | 3 5 | (-) 523 | 0.003390 |
| 6 1 1 2 | 1 3 2 1 | 4 7 | (-) 554 | -0.003134 |
| 6 1 1 2 | 2 3 2 1 | 5 7 | (+) 555 | 0.003442 |
| 6 1 1 2 | 3 4 1 1 | 3 8 | (+) 568 | -0.003565 |
| 5 1 2 2 | 3 4 1 1 | 9 8 | (-) 574 | 0.005473 |
| 5 1 2 2 | 4 4 1 1 | 10 8 | (+) 575 | -0.003971 |
| 5 1 2 2 | 4 4 1 1 | 10 8 | (-) 575 | 0.006945 |
| 5 1 2 2 | 1 5 1 1 | 7 9 | (-) 587 | 0.003452 |
| 5 1 2 2 | 2 5 1 1 | 8 9 | (-) 588 | 0.009594 |
| 5 1 2 2 | 3 5 1 1 | 9 9 | (-) 589 | -0.003169 |
| 8 1 3 2 | 1 2 1 1 | 13 6 | (-) 548 | -0.004283 |
| 8 1 3 2 | 1 3 1 1 | 13 7 | (+) 563 | -0.004029 |
| 2 1 5 2 | 1 2 1 1 | 14 6 | (+) 549 | 0.006575 |
| 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | -0.010228 |
| 2 1 5 2 | 2 2 1 1 | 15 6 | (+) 550 | 0.004071 |
| 2 1 5 2 | 2 2 1 1 | 15 6 | (-) 550 | 0.005380 |
| 5 6 2 5 | 2 3 1 1 | 8 13 | (+) 648 | 0.003245 |
| 8 6 3 5 | 1 1 1 1 | 13 11 | (-) 623 | -0.003906 |
| 8 6 3 5 | 1 3 1 1 | 13 13 | (-) 653 | -0.005245 |
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 656 | 0.005050 |
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 657 | 0.004570 |
| 7 3 1 1 | 3 1 1 1 | 3 1 | (-) 658 | -0.004293 |
| 7 3 1 1 | 1 1 2 1 | 4 1 | (-) 659 | -0.004304 |
| 7 3 1 1 | 2 1 2 1 | 5 1 | (-) 660 | -0.006683 |
| 7 3 1 1 | 3 1 2 1 | 6 1 | (-) 661 | -0.003085 |
| 7 3 1 1 | 3 2 2 1 | 6 2 | (-) 676 | 0.003435 |
| 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 702 | -0.007970 |
| 7 3 1 1 | 3 2 2 2 | 6 4 | (-) 706 | 0.003330 |
| 5 3 3 1 | 1 1 1 1 | 8 1 | (-) 663 | -0.011505 |
| 5 3 3 1 | 4 1 1 1 | 11 1 | (-) 666 | -0.006488 |
| 5 3 3 1 | 5 1 1 1 | 12 1 | (-) 667 | 0.005364 |
| 5 3 3 1 | 3 1 1 2 | 10 3 | (+) 695 | -0.003320 |
| 5 3 3 1 | 4 1 1 2 | 11 3 | (+) 696 | -0.003474 |
| 5 3 3 1 | 6 1 1 2 | 13 3 | (-) 698 | -0.004189 |
| 3 3 5 1 | 2 1 1 2 | 15 3 | (-) 700 | -0.004641 |
| 7 4 1 2 | 3 1 1 1 | 3 5 | (-) 718 | -0.003390 |
| 7 1 1 3 | 3 2 2 1 | 6 7 | (-) 751 | 0.004283 |
| 7 1 1 3 | 2 3 1 1 | 2 8 | (-) 762 | 0.003134 |
| 7 1 1 3 | 3 3 1 1 | 3 8 | (+) 763 | -0.003442 |
| 7 1 1 3 | 1 4 1 1 | 1 9 | (+) 776 | 0.003565 |
| 7 1 1 3 | 2 4 1 1 | 2 9 | (-) 777 | -0.005473 |
| 7 1 1 3 | 3 5 2 1 | 6 10 | (-) 796 | 0.009594 |
| 8 1 2 3 | 1 5 1 1 | 7 10 | (-) 797 | -0.003169 |
| 5 1 3 3 | 4 1 1 1 | 11 6 | (-) 741 | -0.003906 |
| 5 1 3 3 | 5 2 1 1 | 12 7 | (+) 757 | -0.006575 |
| 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | 0.010228 |
| 5 1 3 3 | 6 2 1 1 | 13 7 | (+) 758 | -0.004071 |
| 5 1 3 3 | 6 2 1 1 | 13 7 | (-) 758 | -0.005380 |
| 5 1 3 3 | 4 3 1 1 | 11 8 | (+) 771 | 0.004029 |
| 5 1 3 3 | 1 4 1 1 | 8 9 | (+) 783 | 0.003971 |
| 5 1 3 3 | 1 4 1 1 | 8 9 | (-) 783 | -0.006945 |
| 3 1 5 3 | 2 4 1 1 | 15 9 | (-) 790 | 0.003452 |
| 5 7 3 5 | 2 3 1 1 | 9 13 | (+) 844 | -0.003245 |
| 5 7 3 5 | 6 3 1 1 | 13 13 | (-) 848 | 0.005245 |
| 6 4 3 1 | 1 1 1 2 | 6 2 | (+) 865 | -0.004623 |
| 6 4 3 1 | 1 1 1 2 | 6 2 | (-) 865 | -0.006901 |
| 6 4 3 1 | 2 1 1 2 | 7 2 | (+) 866 | -0.003137 |
| 6 4 3 1 | 2 1 1 2 | 7 2 | (-) 866 | -0.005138 |
| 7 3 2 2 | 1 1 1 1 | 3 3 | (+) 871 | -0.003362 |
| 7 3 2 2 | 1 1 1 1 | 3 3 | (-) 871 | -0.006657 |
| 6 3 3 2 | 3 1 1 1 | 8 3 | (-) 876 | -0.003242 |
| 4 3 5 2 | 1 2 1 1 | 9 4 | (+) 886 | 0.004623 |
| 4 3 5 2 | 1 2 1 1 | 9 4 | (-) 886 | 0.006901 |
| 8 2 1 3 | 1 1 1 1 | 1 5 | (+) 887 | 0.003137 |
| 8 2 1 3 | 1 1 1 1 | 1 5 | (-) 887 | 0.005138 |
| 8 2 1 3 | 1 1 2 1 | 2 5 | (+) 888 | -0.008458 |
| 8 2 1 3 | 1 2 1 1 | 1 6 | (+) 896 | -0.003474 |
| 7 2 2 3 | 1 1 1 1 | 3 5 | (+) 889 | 0.003421 |
| 6 2 3 3 | 1 1 1 1 | 6 5 | (+) 892 | 0.003362 |
| 6 2 3 3 | 1 1 1 1 | 6 5 | (-) 892 | 0.006657 |
| 4 2 5 3 | 1 1 1 1 | 9 5 | (+) 895 | -0.004088 |
| 4 2 5 3 | 1 1 1 1 | 9 5 | (-) 895 | 0.003242 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9812
Printed all single excitations greater than 0.199414
Printed all double excitations greater than 0.003061
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.0358 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9032 %
Double Excitation Contribution (+/-): 0.1906 % / 0.9063 %
||T1||/||T2|| : 9.4959
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 19 | | 0.368030 |
| 5 1 | 1 2 | 7 | | 0.893785 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 6 1 2 2 | 12 6 | (-) 127 | 0.021757 |
| 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | 0.030021 |
| 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | 0.030021 |
| 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | -0.023553 |
| 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.023553 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9683
Printed all single excitations greater than 0.198900
Printed all double excitations greater than 0.020946
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.657815
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.614030 16.708618
2 0.657917 17.902830
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.657917
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.614030 16.708618
2 0.657917 17.902829
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -107.973266526356639
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.7086 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4483 %
Double Excitation Contribution (+/-): 0.1361 % / 0.4156 %
||T1||/||T2|| : 13.4260
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 13 | | 0.686271 |
| 7 3 | 1 1 | 16 | | 0.686271 |
+-----------------------------------------------------------------------------+
| 6 1 2 1 | 1 2 1 2 | 13 7 | (-) 151 | -0.003079 |
| 6 1 2 1 | 2 2 1 2 | 14 7 | (-) 152 | 0.003200 |
| 6 1 2 1 | 3 2 1 2 | 15 7 | (-) 153 | -0.003079 |
| 7 1 3 1 | 1 1 1 2 | 16 6 | (-) 131 | 0.004167 |
| 7 1 3 1 | 3 1 1 2 | 18 6 | (-) 133 | 0.004167 |
| 7 1 3 1 | 1 2 1 2 | 16 7 | (-) 154 | 0.003200 |
| 5 2 1 2 | 5 1 2 1 | 11 11 | (+) 241 | -0.004552 |
| 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | -0.005901 |
| 5 2 1 2 | 4 2 1 1 | 4 12 | (-) 257 | 0.004855 |
| 6 2 2 2 | 1 1 1 1 | 13 11 | (+) 243 | 0.004573 |
| 6 2 2 2 | 1 2 1 1 | 13 12 | (+) 266 | 0.003498 |
| 6 2 2 2 | 1 2 1 1 | 13 12 | (-) 266 | -0.004498 |
| 6 2 2 2 | 2 2 1 1 | 14 12 | (+) 267 | -0.005032 |
| 6 2 2 2 | 2 2 1 1 | 14 12 | (-) 267 | 0.008154 |
| 7 2 3 2 | 1 1 1 1 | 16 11 | (+) 246 | 0.006012 |
| 7 2 3 2 | 1 1 1 1 | 16 11 | (-) 246 | -0.009803 |
| 1 2 5 2 | 1 1 1 1 | 19 11 | (+) 249 | 0.003078 |
| 1 2 5 2 | 1 1 1 1 | 19 11 | (-) 249 | -0.003426 |
| 1 2 5 2 | 3 1 1 1 | 21 11 | (-) 251 | 0.013443 |
| 1 2 5 2 | 5 1 1 1 | 23 11 | (-) 253 | 0.010571 |
| 1 2 5 2 | 1 2 1 1 | 19 12 | (-) 272 | 0.003515 |
| 1 2 5 2 | 3 2 1 1 | 21 12 | (-) 274 | 0.003068 |
| 1 2 5 2 | 4 2 1 1 | 22 12 | (-) 275 | -0.007695 |
| 1 2 5 2 | 5 2 1 1 | 23 12 | (-) 276 | 0.005051 |
| 5 3 1 3 | 2 2 1 1 | 2 14 | (+) 301 | -0.004552 |
| 5 3 1 3 | 4 2 1 1 | 4 14 | (+) 303 | -0.004573 |
| 5 3 1 3 | 1 2 2 1 | 7 14 | (+) 306 | 0.006012 |
| 5 3 1 3 | 1 2 2 1 | 7 14 | (-) 306 | -0.009803 |
| 5 3 1 3 | 4 2 2 1 | 10 14 | (+) 309 | 0.003078 |
| 5 3 1 3 | 4 2 2 1 | 10 14 | (-) 309 | -0.003426 |
| 5 3 1 3 | 6 2 2 1 | 12 14 | (+) 311 | -0.007153 |
| 5 3 1 3 | 6 2 2 1 | 12 14 | (-) 311 | 0.010571 |
| 6 3 2 3 | 1 2 1 1 | 13 14 | (+) 312 | -0.008600 |
| 6 3 2 3 | 2 2 1 1 | 14 14 | (-) 313 | 0.013443 |
| 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | -0.005901 |
| 7 3 3 3 | 3 2 1 1 | 18 14 | (-) 317 | 0.004855 |
| 5 5 1 5 | 4 1 1 1 | 4 15 | (+) 326 | 0.003498 |
| 5 5 1 5 | 4 1 1 1 | 4 15 | (-) 326 | -0.004498 |
| 5 5 1 5 | 5 1 1 1 | 5 15 | (+) 327 | -0.005032 |
| 5 5 1 5 | 5 1 1 1 | 5 15 | (-) 327 | 0.008154 |
| 5 5 1 5 | 3 1 2 1 | 9 15 | (+) 331 | -0.007853 |
| 5 5 1 5 | 4 1 2 1 | 10 15 | (+) 332 | 0.004583 |
| 5 5 1 5 | 4 1 2 1 | 10 15 | (-) 332 | 0.003068 |
| 5 5 1 5 | 6 1 2 1 | 12 15 | (-) 334 | 0.003515 |
| 5 5 1 5 | 6 2 1 1 | 6 16 | (+) 351 | -0.003105 |
| 5 5 1 5 | 3 3 1 1 | 3 17 | (-) 371 | 0.003278 |
| 5 5 1 5 | 5 3 1 1 | 5 17 | (-) 373 | 0.003278 |
| 5 5 1 5 | 1 4 1 1 | 1 18 | (-) 392 | 0.005038 |
| 5 5 1 5 | 2 4 1 1 | 2 18 | (-) 393 | -0.004073 |
| 5 5 1 5 | 3 4 1 1 | 3 18 | (-) 394 | 0.005038 |
| 6 5 2 5 | 1 1 1 1 | 13 15 | (-) 335 | -0.007695 |
| 6 5 2 5 | 2 1 1 1 | 14 15 | (-) 336 | 0.005051 |
| 1 5 5 5 | 5 3 1 1 | 23 17 | (-) 391 | -0.004073 |
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 461 | 0.004899 |
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 462 | 0.004479 |
| 6 2 1 1 | 3 1 1 1 | 3 1 | (-) 463 | -0.004192 |
| 6 2 1 1 | 1 1 2 1 | 4 1 | (-) 464 | -0.004366 |
| 6 2 1 1 | 2 2 2 1 | 5 2 | (-) 480 | -0.003482 |
| 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 506 | 0.007895 |
| 6 2 1 1 | 1 2 2 2 | 4 4 | (-) 509 | -0.007895 |
| 6 2 1 1 | 3 2 2 2 | 6 4 | (-) 511 | 0.003012 |
| 5 2 2 1 | 1 1 1 1 | 7 1 | (-) 467 | 0.011263 |
| 5 2 2 1 | 4 1 1 1 | 10 1 | (-) 470 | -0.011263 |
| 5 2 2 1 | 5 1 1 1 | 11 1 | (-) 471 | -0.006567 |
| 5 2 2 1 | 6 1 1 1 | 12 1 | (-) 472 | 0.005127 |
| 5 2 2 1 | 2 2 1 1 | 8 2 | (-) 483 | 0.003482 |
| 5 2 2 1 | 4 1 1 2 | 10 3 | (+) 500 | -0.003070 |
| 5 2 2 1 | 5 1 1 2 | 11 3 | (+) 501 | -0.003159 |
| 8 2 3 1 | 1 1 1 2 | 13 3 | (-) 503 | -0.004068 |
| 2 2 5 1 | 1 1 1 2 | 14 3 | (-) 504 | -0.004345 |
| 6 1 1 2 | 3 1 1 1 | 3 5 | (-) 523 | -0.003301 |
| 6 1 1 2 | 1 3 2 1 | 4 7 | (-) 554 | 0.003075 |
| 6 1 1 2 | 2 3 2 1 | 5 7 | (+) 555 | -0.003522 |
| 6 1 1 2 | 1 4 1 1 | 1 8 | (+) 566 | -0.003122 |
| 6 1 1 2 | 3 4 1 1 | 3 8 | (+) 568 | 0.003680 |
| 5 1 2 2 | 4 4 1 1 | 10 8 | (+) 575 | 0.003974 |
| 5 1 2 2 | 4 4 1 1 | 10 8 | (-) 575 | -0.006775 |
| 5 1 2 2 | 2 5 1 1 | 8 9 | (-) 588 | -0.009817 |
| 5 1 2 2 | 3 5 1 1 | 9 9 | (-) 589 | 0.003278 |
| 8 1 3 2 | 1 3 1 1 | 13 7 | (+) 563 | 0.004388 |
| 2 1 5 2 | 1 2 1 1 | 14 6 | (+) 549 | -0.006410 |
| 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | 0.009076 |
| 2 1 5 2 | 2 2 1 1 | 15 6 | (+) 550 | -0.003575 |
| 2 1 5 2 | 2 2 1 1 | 15 6 | (-) 550 | -0.004983 |
| 6 6 1 5 | 2 2 1 1 | 2 12 | (-) 627 | 0.009817 |
| 6 6 1 5 | 3 2 1 1 | 3 12 | (-) 628 | -0.003278 |
| 5 6 2 5 | 2 3 1 1 | 8 13 | (+) 648 | -0.003425 |
| 8 6 3 5 | 1 1 1 1 | 13 11 | (+) 623 | 0.007554 |
| 8 6 3 5 | 1 3 1 1 | 13 13 | (-) 653 | 0.005334 |
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 656 | 0.004899 |
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 657 | 0.004479 |
| 7 3 1 1 | 3 1 1 1 | 3 1 | (-) 658 | -0.004192 |
| 7 3 1 1 | 1 1 2 1 | 4 1 | (-) 659 | -0.004366 |
| 7 3 1 1 | 2 1 2 1 | 5 1 | (-) 660 | -0.011263 |
| 7 3 1 1 | 3 2 1 1 | 3 2 | (-) 673 | 0.003482 |
| 7 3 1 1 | 3 2 2 1 | 6 2 | (-) 676 | 0.003482 |
| 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 702 | -0.007895 |
| 7 3 1 1 | 3 2 2 2 | 6 4 | (-) 706 | 0.003012 |
| 5 3 3 1 | 1 1 1 1 | 8 1 | (-) 663 | -0.011263 |
| 5 3 3 1 | 4 1 1 1 | 11 1 | (-) 666 | -0.006567 |
| 5 3 3 1 | 5 1 1 1 | 12 1 | (-) 667 | 0.005127 |
| 5 3 3 1 | 3 1 1 2 | 10 3 | (+) 695 | -0.003070 |
| 5 3 3 1 | 4 1 1 2 | 11 3 | (+) 696 | -0.003159 |
| 5 3 3 1 | 6 1 1 2 | 13 3 | (-) 698 | -0.004068 |
| 3 3 5 1 | 1 1 1 2 | 14 3 | (-) 699 | -0.007895 |
| 3 3 5 1 | 2 1 1 2 | 15 3 | (-) 700 | -0.004345 |
| 7 4 1 2 | 3 1 1 1 | 3 5 | (-) 718 | -0.003301 |
| 7 1 1 3 | 2 3 1 1 | 2 8 | (-) 762 | 0.003075 |
| 7 1 1 3 | 3 3 1 1 | 3 8 | (+) 763 | -0.003522 |
| 7 1 1 3 | 1 4 1 1 | 1 9 | (+) 776 | 0.003680 |
| 7 1 1 3 | 3 5 2 1 | 6 10 | (-) 796 | 0.009817 |
| 8 1 2 3 | 1 5 1 1 | 7 10 | (-) 797 | -0.003278 |
| 5 1 3 3 | 5 2 1 1 | 12 7 | (+) 757 | -0.006410 |
| 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | 0.009076 |
| 5 1 3 3 | 6 2 1 1 | 13 7 | (+) 758 | -0.003575 |
| 5 1 3 3 | 6 2 1 1 | 13 7 | (-) 758 | -0.004983 |
| 5 1 3 3 | 4 3 1 1 | 11 8 | (+) 771 | 0.004388 |
| 5 1 3 3 | 1 4 1 1 | 8 9 | (+) 783 | 0.003974 |
| 5 1 3 3 | 1 4 1 1 | 8 9 | (-) 783 | -0.006775 |
| 3 1 5 3 | 1 1 1 1 | 14 6 | (-) 744 | 0.009817 |
| 3 1 5 3 | 2 1 1 1 | 15 6 | (-) 745 | -0.003278 |
| 3 1 5 3 | 1 3 1 1 | 14 8 | (+) 774 | -0.003122 |
| 3 1 5 3 | 2 4 1 1 | 15 9 | (+) 790 | -0.007554 |
| 5 7 3 5 | 2 3 1 1 | 9 13 | (+) 844 | -0.003425 |
| 5 7 3 5 | 6 3 1 1 | 13 13 | (-) 848 | 0.005334 |
| 6 4 3 1 | 1 1 1 2 | 6 2 | (+) 865 | -0.004573 |
| 4 3 5 2 | 1 2 1 1 | 9 4 | (+) 886 | -0.004573 |
| 8 2 1 3 | 1 1 2 1 | 2 5 | (+) 888 | 0.007153 |
| 8 2 1 3 | 1 2 1 1 | 1 6 | (+) 896 | -0.004583 |
| 7 2 2 3 | 1 1 1 1 | 3 5 | (+) 889 | 0.008600 |
| 6 2 3 3 | 2 2 1 1 | 7 6 | (+) 902 | 0.003105 |
| 4 2 5 3 | 1 1 1 1 | 9 5 | (+) 895 | 0.007853 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9729
Printed all single excitations greater than 0.199448
Printed all double excitations greater than 0.002971
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.9028 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4163 %
Double Excitation Contribution (+/-): 0.1116 % / 0.4721 %
||T1||/||T2|| : 13.0503
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 13 | | -0.692077 |
| 7 3 | 1 1 | 16 | | 0.692077 |
+-----------------------------------------------------------------------------+
| 6 1 2 1 | 1 2 1 2 | 13 7 | (-) 151 | 0.003258 |
| 6 1 2 1 | 2 2 1 2 | 14 7 | (-) 152 | -0.003199 |
| 6 1 2 1 | 3 2 1 2 | 15 7 | (-) 153 | -0.003258 |
| 7 1 3 1 | 1 1 1 2 | 16 6 | (-) 131 | -0.003402 |
| 7 1 3 1 | 3 1 1 2 | 18 6 | (-) 133 | 0.003402 |
| 7 1 3 1 | 1 2 1 2 | 16 7 | (-) 154 | 0.003199 |
| 5 2 1 2 | 5 1 2 1 | 11 11 | (+) 241 | 0.004714 |
| 5 2 1 2 | 1 2 1 1 | 1 12 | (-) 254 | -0.011035 |
| 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | 0.008486 |
| 5 2 1 2 | 4 2 1 1 | 4 12 | (-) 257 | -0.005413 |
| 6 2 2 2 | 1 1 1 1 | 13 11 | (+) 243 | -0.004673 |
| 6 2 2 2 | 1 2 1 1 | 13 12 | (+) 266 | -0.003903 |
| 6 2 2 2 | 1 2 1 1 | 13 12 | (-) 266 | 0.004130 |
| 6 2 2 2 | 2 2 1 1 | 14 12 | (+) 267 | 0.004963 |
| 6 2 2 2 | 2 2 1 1 | 14 12 | (-) 267 | -0.007953 |
| 7 2 3 2 | 1 1 1 1 | 16 11 | (+) 246 | -0.006353 |
| 7 2 3 2 | 1 1 1 1 | 16 11 | (-) 246 | 0.010914 |
| 7 2 3 2 | 3 2 1 1 | 18 12 | (-) 271 | -0.003131 |
| 1 2 5 2 | 1 1 1 1 | 19 11 | (-) 249 | 0.003627 |
| 1 2 5 2 | 3 1 1 1 | 21 11 | (-) 251 | -0.013684 |
| 1 2 5 2 | 5 1 1 1 | 23 11 | (-) 253 | -0.008554 |
| 1 2 5 2 | 1 2 1 1 | 19 12 | (-) 272 | -0.003439 |
| 1 2 5 2 | 2 2 1 1 | 20 12 | (-) 273 | -0.010289 |
| 1 2 5 2 | 3 2 1 1 | 21 12 | (-) 274 | 0.005562 |
| 1 2 5 2 | 4 2 1 1 | 22 12 | (-) 275 | 0.006707 |
| 1 2 5 2 | 5 2 1 1 | 23 12 | (-) 276 | -0.005475 |
| 5 3 1 3 | 2 2 1 1 | 2 14 | (+) 301 | -0.004714 |
| 5 3 1 3 | 4 2 1 1 | 4 14 | (+) 303 | -0.004673 |
| 5 3 1 3 | 1 2 2 1 | 7 14 | (+) 306 | 0.006353 |
| 5 3 1 3 | 1 2 2 1 | 7 14 | (-) 306 | -0.010914 |
| 5 3 1 3 | 4 2 2 1 | 10 14 | (-) 309 | -0.003627 |
| 5 3 1 3 | 6 2 2 1 | 12 14 | (+) 311 | -0.008426 |
| 5 3 1 3 | 6 2 2 1 | 12 14 | (-) 311 | 0.008554 |
| 6 3 2 3 | 1 2 1 1 | 13 14 | (+) 312 | 0.003414 |
| 6 3 2 3 | 1 2 1 1 | 13 14 | (-) 312 | 0.011035 |
| 6 3 2 3 | 2 2 1 1 | 14 14 | (-) 313 | 0.013684 |
| 7 3 3 3 | 2 1 1 1 | 17 13 | (-) 293 | -0.003778 |
| 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | -0.008486 |
| 7 3 3 3 | 3 2 1 1 | 18 14 | (-) 317 | 0.005413 |
| 5 5 1 5 | 4 1 1 1 | 4 15 | (+) 326 | 0.003903 |
| 5 5 1 5 | 4 1 1 1 | 4 15 | (-) 326 | -0.004130 |
| 5 5 1 5 | 5 1 1 1 | 5 15 | (+) 327 | -0.004963 |
| 5 5 1 5 | 5 1 1 1 | 5 15 | (-) 327 | 0.007953 |
| 5 5 1 5 | 3 1 2 1 | 9 15 | (+) 331 | -0.004077 |
| 5 5 1 5 | 3 1 2 1 | 9 15 | (-) 331 | 0.010289 |
| 5 5 1 5 | 4 1 2 1 | 10 15 | (+) 332 | -0.003475 |
| 5 5 1 5 | 4 1 2 1 | 10 15 | (-) 332 | -0.005562 |
| 5 5 1 5 | 5 1 2 1 | 11 15 | (-) 333 | 0.003131 |
| 5 5 1 5 | 6 1 2 1 | 12 15 | (-) 334 | 0.003439 |
| 5 5 1 5 | 6 2 1 1 | 6 16 | (-) 351 | 0.003778 |
| 5 5 1 5 | 3 3 1 1 | 3 17 | (-) 371 | -0.003193 |
| 5 5 1 5 | 5 3 1 1 | 5 17 | (-) 373 | 0.003193 |
| 5 5 1 5 | 1 4 1 1 | 1 18 | (-) 392 | -0.004770 |
| 5 5 1 5 | 2 4 1 1 | 2 18 | (-) 393 | -0.003722 |
| 5 5 1 5 | 3 4 1 1 | 3 18 | (-) 394 | 0.004770 |
| 6 5 2 5 | 1 1 1 1 | 13 15 | (-) 335 | -0.006707 |
| 6 5 2 5 | 2 1 1 1 | 14 15 | (-) 336 | 0.005475 |
| 1 5 5 5 | 5 3 1 1 | 23 17 | (-) 391 | 0.003722 |
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 461 | -0.005043 |
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 462 | -0.004567 |
| 6 2 1 1 | 3 1 1 1 | 3 1 | (-) 463 | 0.004282 |
| 6 2 1 1 | 1 1 2 1 | 4 1 | (-) 464 | 0.004303 |
| 6 2 1 1 | 2 1 2 1 | 5 1 | (-) 465 | 0.003079 |
| 6 2 1 1 | 2 2 2 1 | 5 2 | (-) 480 | 0.003435 |
| 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 506 | -0.007965 |
| 6 2 1 1 | 3 2 2 2 | 6 4 | (-) 511 | -0.003321 |
| 5 2 2 1 | 1 1 1 1 | 7 1 | (-) 467 | -0.011495 |
| 5 2 2 1 | 4 1 1 1 | 10 1 | (-) 470 | 0.006676 |
| 5 2 2 1 | 5 1 1 1 | 11 1 | (-) 471 | 0.006476 |
| 5 2 2 1 | 6 1 1 1 | 12 1 | (-) 472 | -0.005359 |
| 5 2 2 1 | 4 1 1 2 | 10 3 | (+) 500 | 0.003314 |
| 5 2 2 1 | 5 1 1 2 | 11 3 | (+) 501 | 0.003472 |
| 8 2 3 1 | 1 1 1 2 | 13 3 | (-) 503 | 0.004188 |
| 2 2 5 1 | 1 1 1 2 | 14 3 | (-) 504 | 0.004635 |
| 6 1 1 2 | 3 1 1 1 | 3 5 | (-) 523 | 0.003380 |
| 6 1 1 2 | 1 3 2 1 | 4 7 | (-) 554 | -0.003131 |
| 6 1 1 2 | 2 3 2 1 | 5 7 | (+) 555 | 0.003442 |
| 6 1 1 2 | 3 4 1 1 | 3 8 | (+) 568 | -0.003564 |
| 5 1 2 2 | 3 4 1 1 | 9 8 | (-) 574 | 0.005471 |
| 5 1 2 2 | 4 4 1 1 | 10 8 | (+) 575 | -0.003968 |
| 5 1 2 2 | 4 4 1 1 | 10 8 | (-) 575 | 0.006941 |
| 5 1 2 2 | 1 5 1 1 | 7 9 | (-) 587 | 0.003450 |
| 5 1 2 2 | 2 5 1 1 | 8 9 | (-) 588 | 0.009588 |
| 5 1 2 2 | 3 5 1 1 | 9 9 | (-) 589 | -0.003168 |
| 8 1 3 2 | 1 2 1 1 | 13 6 | (-) 548 | -0.004279 |
| 8 1 3 2 | 1 3 1 1 | 13 7 | (+) 563 | -0.004026 |
| 2 1 5 2 | 1 2 1 1 | 14 6 | (+) 549 | 0.006546 |
| 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | -0.010205 |
| 2 1 5 2 | 2 2 1 1 | 15 6 | (+) 550 | 0.004060 |
| 2 1 5 2 | 2 2 1 1 | 15 6 | (-) 550 | 0.005376 |
| 5 6 2 5 | 2 3 1 1 | 8 13 | (+) 648 | 0.003245 |
| 8 6 3 5 | 1 1 1 1 | 13 11 | (-) 623 | -0.003905 |
| 8 6 3 5 | 1 3 1 1 | 13 13 | (-) 653 | -0.005245 |
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 656 | 0.005043 |
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 657 | 0.004567 |
| 7 3 1 1 | 3 1 1 1 | 3 1 | (-) 658 | -0.004282 |
| 7 3 1 1 | 1 1 2 1 | 4 1 | (-) 659 | -0.004303 |
| 7 3 1 1 | 2 1 2 1 | 5 1 | (-) 660 | -0.006676 |
| 7 3 1 1 | 3 1 2 1 | 6 1 | (-) 661 | -0.003079 |
| 7 3 1 1 | 3 2 2 1 | 6 2 | (-) 676 | 0.003435 |
| 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 702 | -0.007965 |
| 7 3 1 1 | 3 2 2 2 | 6 4 | (-) 706 | 0.003321 |
| 5 3 3 1 | 1 1 1 1 | 8 1 | (-) 663 | -0.011495 |
| 5 3 3 1 | 4 1 1 1 | 11 1 | (-) 666 | -0.006476 |
| 5 3 3 1 | 5 1 1 1 | 12 1 | (-) 667 | 0.005359 |
| 5 3 3 1 | 3 1 1 2 | 10 3 | (+) 695 | -0.003314 |
| 5 3 3 1 | 4 1 1 2 | 11 3 | (+) 696 | -0.003472 |
| 5 3 3 1 | 6 1 1 2 | 13 3 | (-) 698 | -0.004188 |
| 3 3 5 1 | 2 1 1 2 | 15 3 | (-) 700 | -0.004635 |
| 7 4 1 2 | 3 1 1 1 | 3 5 | (-) 718 | -0.003380 |
| 7 1 1 3 | 3 2 2 1 | 6 7 | (-) 751 | 0.004279 |
| 7 1 1 3 | 2 3 1 1 | 2 8 | (-) 762 | 0.003131 |
| 7 1 1 3 | 3 3 1 1 | 3 8 | (+) 763 | -0.003442 |
| 7 1 1 3 | 1 4 1 1 | 1 9 | (+) 776 | 0.003564 |
| 7 1 1 3 | 2 4 1 1 | 2 9 | (-) 777 | -0.005471 |
| 7 1 1 3 | 3 5 2 1 | 6 10 | (-) 796 | 0.009588 |
| 8 1 2 3 | 1 5 1 1 | 7 10 | (-) 797 | -0.003168 |
| 5 1 3 3 | 4 1 1 1 | 11 6 | (-) 741 | -0.003905 |
| 5 1 3 3 | 5 2 1 1 | 12 7 | (+) 757 | -0.006546 |
| 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | 0.010205 |
| 5 1 3 3 | 6 2 1 1 | 13 7 | (+) 758 | -0.004060 |
| 5 1 3 3 | 6 2 1 1 | 13 7 | (-) 758 | -0.005376 |
| 5 1 3 3 | 4 3 1 1 | 11 8 | (+) 771 | 0.004026 |
| 5 1 3 3 | 1 4 1 1 | 8 9 | (+) 783 | 0.003968 |
| 5 1 3 3 | 1 4 1 1 | 8 9 | (-) 783 | -0.006941 |
| 3 1 5 3 | 2 4 1 1 | 15 9 | (-) 790 | 0.003450 |
| 5 7 3 5 | 2 3 1 1 | 9 13 | (+) 844 | -0.003245 |
| 5 7 3 5 | 6 3 1 1 | 13 13 | (-) 848 | 0.005245 |
| 6 4 3 1 | 1 1 1 2 | 6 2 | (+) 865 | -0.004620 |
| 6 4 3 1 | 1 1 1 2 | 6 2 | (-) 865 | -0.006895 |
| 6 4 3 1 | 2 1 1 2 | 7 2 | (+) 866 | -0.003136 |
| 6 4 3 1 | 2 1 1 2 | 7 2 | (-) 866 | -0.005133 |
| 7 3 2 2 | 1 1 1 1 | 3 3 | (+) 871 | -0.003360 |
| 7 3 2 2 | 1 1 1 1 | 3 3 | (-) 871 | -0.006653 |
| 6 3 3 2 | 3 1 1 1 | 8 3 | (-) 876 | -0.003239 |
| 4 3 5 2 | 1 2 1 1 | 9 4 | (+) 886 | 0.004620 |
| 4 3 5 2 | 1 2 1 1 | 9 4 | (-) 886 | 0.006895 |
| 8 2 1 3 | 1 1 1 1 | 1 5 | (+) 887 | 0.003136 |
| 8 2 1 3 | 1 1 1 1 | 1 5 | (-) 887 | 0.005133 |
| 8 2 1 3 | 1 1 2 1 | 2 5 | (+) 888 | -0.008426 |
| 8 2 1 3 | 1 2 1 1 | 1 6 | (+) 896 | -0.003475 |
| 7 2 2 3 | 1 1 1 1 | 3 5 | (+) 889 | 0.003414 |
| 6 2 3 3 | 1 1 1 1 | 6 5 | (+) 892 | 0.003360 |
| 6 2 3 3 | 1 1 1 1 | 6 5 | (-) 892 | 0.006653 |
| 4 2 5 3 | 1 1 1 1 | 9 5 | (+) 895 | -0.004077 |
| 4 2 5 3 | 1 1 1 1 | 9 5 | (-) 895 | 0.003239 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9812
Printed all single excitations greater than 0.199415
Printed all double excitations greater than 0.003056
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.614030
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.614050 16.709152
Converged root to diff. -0.000020 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -108.017133324266126
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.7092 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4490 %
Double Excitation Contribution (+/-): 0.1360 % / 0.4150 %
||T1||/||T2|| : 13.4349
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 13 | | 0.686257 |
| 7 3 | 1 1 | 16 | | 0.686257 |
+-----------------------------------------------------------------------------+
| 6 1 2 1 | 1 2 1 2 | 13 7 | (-) 151 | -0.003080 |
| 6 1 2 1 | 2 2 1 2 | 14 7 | (-) 152 | 0.003201 |
| 6 1 2 1 | 3 2 1 2 | 15 7 | (-) 153 | -0.003080 |
| 7 1 3 1 | 1 1 1 2 | 16 6 | (-) 131 | 0.004167 |
| 7 1 3 1 | 3 1 1 2 | 18 6 | (-) 133 | 0.004167 |
| 7 1 3 1 | 1 2 1 2 | 16 7 | (-) 154 | 0.003201 |
| 5 2 1 2 | 5 1 2 1 | 11 11 | (+) 241 | -0.004552 |
| 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | -0.005880 |
| 5 2 1 2 | 4 2 1 1 | 4 12 | (-) 257 | 0.004854 |
| 6 2 2 2 | 1 1 1 1 | 13 11 | (+) 243 | 0.004574 |
| 6 2 2 2 | 1 2 1 1 | 13 12 | (+) 266 | 0.003500 |
| 6 2 2 2 | 1 2 1 1 | 13 12 | (-) 266 | -0.004500 |
| 6 2 2 2 | 2 2 1 1 | 14 12 | (+) 267 | -0.005029 |
| 6 2 2 2 | 2 2 1 1 | 14 12 | (-) 267 | 0.008151 |
| 7 2 3 2 | 1 1 1 1 | 16 11 | (+) 246 | 0.005987 |
| 7 2 3 2 | 1 1 1 1 | 16 11 | (-) 246 | -0.009774 |
| 1 2 5 2 | 1 1 1 1 | 19 11 | (+) 249 | 0.003079 |
| 1 2 5 2 | 1 1 1 1 | 19 11 | (-) 249 | -0.003426 |
| 1 2 5 2 | 3 1 1 1 | 21 11 | (-) 251 | 0.013423 |
| 1 2 5 2 | 5 1 1 1 | 23 11 | (-) 253 | 0.010552 |
| 1 2 5 2 | 1 2 1 1 | 19 12 | (-) 272 | 0.003515 |
| 1 2 5 2 | 3 2 1 1 | 21 12 | (-) 274 | 0.003068 |
| 1 2 5 2 | 4 2 1 1 | 22 12 | (-) 275 | -0.007695 |
| 1 2 5 2 | 5 2 1 1 | 23 12 | (-) 276 | 0.005051 |
| 5 3 1 3 | 2 2 1 1 | 2 14 | (+) 301 | -0.004552 |
| 5 3 1 3 | 4 2 1 1 | 4 14 | (+) 303 | -0.004574 |
| 5 3 1 3 | 1 2 2 1 | 7 14 | (+) 306 | 0.005987 |
| 5 3 1 3 | 1 2 2 1 | 7 14 | (-) 306 | -0.009774 |
| 5 3 1 3 | 4 2 2 1 | 10 14 | (+) 309 | 0.003079 |
| 5 3 1 3 | 4 2 2 1 | 10 14 | (-) 309 | -0.003426 |
| 5 3 1 3 | 6 2 2 1 | 12 14 | (+) 311 | -0.007131 |
| 5 3 1 3 | 6 2 2 1 | 12 14 | (-) 311 | 0.010552 |
| 6 3 2 3 | 1 2 1 1 | 13 14 | (+) 312 | -0.008602 |
| 6 3 2 3 | 2 2 1 1 | 14 14 | (-) 313 | 0.013423 |
| 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | -0.005880 |
| 7 3 3 3 | 3 2 1 1 | 18 14 | (-) 317 | 0.004854 |
| 5 5 1 5 | 4 1 1 1 | 4 15 | (+) 326 | 0.003500 |
| 5 5 1 5 | 4 1 1 1 | 4 15 | (-) 326 | -0.004500 |
| 5 5 1 5 | 5 1 1 1 | 5 15 | (+) 327 | -0.005029 |
| 5 5 1 5 | 5 1 1 1 | 5 15 | (-) 327 | 0.008151 |
| 5 5 1 5 | 3 1 2 1 | 9 15 | (+) 331 | -0.007853 |
| 5 5 1 5 | 4 1 2 1 | 10 15 | (+) 332 | 0.004583 |
| 5 5 1 5 | 4 1 2 1 | 10 15 | (-) 332 | 0.003068 |
| 5 5 1 5 | 6 1 2 1 | 12 15 | (-) 334 | 0.003515 |
| 5 5 1 5 | 6 2 1 1 | 6 16 | (+) 351 | -0.003105 |
| 5 5 1 5 | 3 3 1 1 | 3 17 | (-) 371 | 0.003276 |
| 5 5 1 5 | 5 3 1 1 | 5 17 | (-) 373 | 0.003276 |
| 5 5 1 5 | 1 4 1 1 | 1 18 | (-) 392 | 0.005039 |
| 5 5 1 5 | 2 4 1 1 | 2 18 | (-) 393 | -0.004073 |
| 5 5 1 5 | 3 4 1 1 | 3 18 | (-) 394 | 0.005039 |
| 6 5 2 5 | 1 1 1 1 | 13 15 | (-) 335 | -0.007695 |
| 6 5 2 5 | 2 1 1 1 | 14 15 | (-) 336 | 0.005051 |
| 1 5 5 5 | 5 3 1 1 | 23 17 | (-) 391 | -0.004073 |
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 461 | 0.004903 |
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 462 | 0.004480 |
| 6 2 1 1 | 3 1 1 1 | 3 1 | (-) 463 | -0.004187 |
| 6 2 1 1 | 1 1 2 1 | 4 1 | (-) 464 | -0.004367 |
| 6 2 1 1 | 2 2 2 1 | 5 2 | (-) 480 | -0.003481 |
| 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 506 | 0.007892 |
| 6 2 1 1 | 1 2 2 2 | 4 4 | (-) 509 | -0.007892 |
| 6 2 1 1 | 3 2 2 2 | 6 4 | (-) 511 | 0.003007 |
| 5 2 2 1 | 1 1 1 1 | 7 1 | (-) 467 | 0.011262 |
| 5 2 2 1 | 4 1 1 1 | 10 1 | (-) 470 | -0.011262 |
| 5 2 2 1 | 5 1 1 1 | 11 1 | (-) 471 | -0.006558 |
| 5 2 2 1 | 6 1 1 1 | 12 1 | (-) 472 | 0.005123 |
| 5 2 2 1 | 2 2 1 1 | 8 2 | (-) 483 | 0.003481 |
| 5 2 2 1 | 4 1 1 2 | 10 3 | (+) 500 | -0.003068 |
| 5 2 2 1 | 5 1 1 2 | 11 3 | (+) 501 | -0.003160 |
| 8 2 3 1 | 1 1 1 2 | 13 3 | (-) 503 | -0.004067 |
| 2 2 5 1 | 1 1 1 2 | 14 3 | (-) 504 | -0.004338 |
| 6 1 1 2 | 3 1 1 1 | 3 5 | (-) 523 | -0.003295 |
| 6 1 1 2 | 1 3 2 1 | 4 7 | (-) 554 | 0.003073 |
| 6 1 1 2 | 2 3 2 1 | 5 7 | (+) 555 | -0.003523 |
| 6 1 1 2 | 1 4 1 1 | 1 8 | (+) 566 | -0.003122 |
| 6 1 1 2 | 3 4 1 1 | 3 8 | (+) 568 | 0.003681 |
| 5 1 2 2 | 4 4 1 1 | 10 8 | (+) 575 | 0.003973 |
| 5 1 2 2 | 4 4 1 1 | 10 8 | (-) 575 | -0.006770 |
| 5 1 2 2 | 2 5 1 1 | 8 9 | (-) 588 | -0.009815 |
| 5 1 2 2 | 3 5 1 1 | 9 9 | (-) 589 | 0.003277 |
| 8 1 3 2 | 1 3 1 1 | 13 7 | (+) 563 | 0.004389 |
| 2 1 5 2 | 1 2 1 1 | 14 6 | (+) 549 | -0.006391 |
| 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | 0.009054 |
| 2 1 5 2 | 2 2 1 1 | 15 6 | (+) 550 | -0.003572 |
| 2 1 5 2 | 2 2 1 1 | 15 6 | (-) 550 | -0.004976 |
| 6 6 1 5 | 2 2 1 1 | 2 12 | (-) 627 | 0.009815 |
| 6 6 1 5 | 3 2 1 1 | 3 12 | (-) 628 | -0.003277 |
| 5 6 2 5 | 2 3 1 1 | 8 13 | (+) 648 | -0.003425 |
| 8 6 3 5 | 1 1 1 1 | 13 11 | (+) 623 | 0.007556 |
| 8 6 3 5 | 1 3 1 1 | 13 13 | (-) 653 | 0.005334 |
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 656 | 0.004903 |
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 657 | 0.004480 |
| 7 3 1 1 | 3 1 1 1 | 3 1 | (-) 658 | -0.004187 |
| 7 3 1 1 | 1 1 2 1 | 4 1 | (-) 659 | -0.004367 |
| 7 3 1 1 | 2 1 2 1 | 5 1 | (-) 660 | -0.011262 |
| 7 3 1 1 | 3 2 1 1 | 3 2 | (-) 673 | 0.003481 |
| 7 3 1 1 | 3 2 2 1 | 6 2 | (-) 676 | 0.003481 |
| 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 702 | -0.007892 |
| 7 3 1 1 | 3 2 2 2 | 6 4 | (-) 706 | 0.003007 |
| 5 3 3 1 | 1 1 1 1 | 8 1 | (-) 663 | -0.011262 |
| 5 3 3 1 | 4 1 1 1 | 11 1 | (-) 666 | -0.006558 |
| 5 3 3 1 | 5 1 1 1 | 12 1 | (-) 667 | 0.005123 |
| 5 3 3 1 | 3 1 1 2 | 10 3 | (+) 695 | -0.003068 |
| 5 3 3 1 | 4 1 1 2 | 11 3 | (+) 696 | -0.003160 |
| 5 3 3 1 | 6 1 1 2 | 13 3 | (-) 698 | -0.004067 |
| 3 3 5 1 | 1 1 1 2 | 14 3 | (-) 699 | -0.007892 |
| 3 3 5 1 | 2 1 1 2 | 15 3 | (-) 700 | -0.004338 |
| 7 4 1 2 | 3 1 1 1 | 3 5 | (-) 718 | -0.003295 |
| 7 1 1 3 | 2 3 1 1 | 2 8 | (-) 762 | 0.003073 |
| 7 1 1 3 | 3 3 1 1 | 3 8 | (+) 763 | -0.003523 |
| 7 1 1 3 | 1 4 1 1 | 1 9 | (+) 776 | 0.003681 |
| 7 1 1 3 | 3 5 2 1 | 6 10 | (-) 796 | 0.009815 |
| 8 1 2 3 | 1 5 1 1 | 7 10 | (-) 797 | -0.003277 |
| 5 1 3 3 | 5 2 1 1 | 12 7 | (+) 757 | -0.006391 |
| 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | 0.009054 |
| 5 1 3 3 | 6 2 1 1 | 13 7 | (+) 758 | -0.003572 |
| 5 1 3 3 | 6 2 1 1 | 13 7 | (-) 758 | -0.004976 |
| 5 1 3 3 | 4 3 1 1 | 11 8 | (+) 771 | 0.004389 |
| 5 1 3 3 | 1 4 1 1 | 8 9 | (+) 783 | 0.003973 |
| 5 1 3 3 | 1 4 1 1 | 8 9 | (-) 783 | -0.006770 |
| 3 1 5 3 | 1 1 1 1 | 14 6 | (-) 744 | 0.009815 |
| 3 1 5 3 | 2 1 1 1 | 15 6 | (-) 745 | -0.003277 |
| 3 1 5 3 | 1 3 1 1 | 14 8 | (+) 774 | -0.003122 |
| 3 1 5 3 | 2 4 1 1 | 15 9 | (+) 790 | -0.007556 |
| 5 7 3 5 | 2 3 1 1 | 9 13 | (+) 844 | -0.003425 |
| 5 7 3 5 | 6 3 1 1 | 13 13 | (-) 848 | 0.005334 |
| 6 4 3 1 | 1 1 1 2 | 6 2 | (+) 865 | -0.004574 |
| 4 3 5 2 | 1 2 1 1 | 9 4 | (+) 886 | -0.004574 |
| 8 2 1 3 | 1 1 2 1 | 2 5 | (+) 888 | 0.007131 |
| 8 2 1 3 | 1 2 1 1 | 1 6 | (+) 896 | -0.004583 |
| 7 2 2 3 | 1 1 1 1 | 3 5 | (+) 889 | 0.008602 |
| 6 2 3 3 | 2 2 1 1 | 7 6 | (+) 902 | 0.003105 |
| 4 2 5 3 | 1 1 1 1 | 9 5 | (+) 895 | 0.007853 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9729
Printed all single excitations greater than 0.199448
Printed all double excitations greater than 0.002969
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 836
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= 1.062448
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5590066420 15.2113445121
2 0.9723719229 26.4595859878
3 1.0589695405 28.8160270344
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -108.072176753952533
@@ 6 2 -107.658811473125041
@@ 6 3 -107.572213855434939
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.2113 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5306 %
Double Excitation Contribution : 5.4694 %
||T1||/||T2|| : 4.1573
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 2 | 4 | | 0.961612 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.136337 |
| 1 1 5 2 | 1 4 1 1 | 19 8 | 180 | -0.048305 |
| 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.088874 |
| 5 6 1 5 | 5 2 1 1 | 5 12 | 258 | -0.050257 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.048225 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9790
Printed all single excitations greater than 0.194454
Printed all double excitations greater than 0.046774
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.4596 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3014 %
Double Excitation Contribution : 5.6986 %
||T1||/||T2|| : 4.0679
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 1 | 14 | | 0.966437 |
+-----------------------------------------------------------------------------+
| 6 1 2 2 | 2 5 1 1 | 14 9 | 198 | 0.092416 |
| 1 1 5 2 | 3 3 1 1 | 21 7 | 159 | 0.087327 |
| 5 6 1 5 | 5 2 1 1 | 5 12 | 258 | -0.073545 |
| 1 6 5 5 | 2 1 1 1 | 20 11 | 250 | -0.063112 |
| 5 5 2 5 | 6 4 1 1 | 12 18 | 566 | -0.053068 |
| 5 4 3 1 | 4 1 1 2 | 11 2 | 625 | 0.048418 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9822
Printed all single excitations greater than 0.194218
Printed all double excitations greater than 0.047744
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.8160 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1980 %
Double Excitation Contribution : 5.8020 %
||T1||/||T2|| : 4.0293
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 | | 0.966507 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 2 2 1 2 | 20 4 | 89 | 0.064810 |
| 6 1 1 1 | 3 4 2 2 | 6 9 | 425 | 0.073545 |
| 5 1 2 1 | 5 4 1 2 | 11 9 | 430 | -0.059330 |
| 8 1 3 1 | 1 4 1 2 | 13 9 | 432 | -0.052199 |
| 2 1 5 1 | 2 5 1 1 | 15 5 | 374 | 0.063576 |
| 2 1 5 1 | 2 4 1 2 | 15 9 | 434 | 0.092377 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9811
Printed all single excitations greater than 0.194111
Printed all double excitations greater than 0.048175
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= 1.058970
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.559006 15.211315
2 0.972371 26.459567
3 1.058972 28.816102
Converged root to diff. -0.000003 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -107.572211083837516
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.2113 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5306 %
Double Excitation Contribution : 5.4694 %
||T1||/||T2|| : 4.1573
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 2 | 4 | | 0.961612 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.136337 |
| 1 1 5 2 | 1 4 1 1 | 19 8 | 180 | -0.048305 |
| 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.088874 |
| 5 6 1 5 | 5 2 1 1 | 5 12 | 258 | -0.050257 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.048225 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9790
Printed all single excitations greater than 0.194454
Printed all double excitations greater than 0.046774
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.4596 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3014 %
Double Excitation Contribution : 5.6986 %
||T1||/||T2|| : 4.0679
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 1 | 14 | | 0.966437 |
+-----------------------------------------------------------------------------+
| 6 1 2 2 | 2 5 1 1 | 14 9 | 198 | 0.092416 |
| 1 1 5 2 | 3 3 1 1 | 21 7 | 159 | 0.087327 |
| 5 6 1 5 | 5 2 1 1 | 5 12 | 258 | -0.073545 |
| 1 6 5 5 | 2 1 1 1 | 20 11 | 250 | -0.063112 |
| 5 5 2 5 | 6 4 1 1 | 12 18 | 566 | -0.053068 |
| 5 4 3 1 | 4 1 1 2 | 11 2 | 625 | 0.048418 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9822
Printed all single excitations greater than 0.194218
Printed all double excitations greater than 0.047743
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.8161 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1980 %
Double Excitation Contribution : 5.8020 %
||T1||/||T2|| : 4.0293
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 | | 0.966507 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 2 2 1 2 | 20 4 | 89 | 0.064810 |
| 6 1 1 1 | 3 4 2 2 | 6 9 | 425 | 0.073545 |
| 5 1 2 1 | 5 4 1 2 | 11 9 | 430 | -0.059330 |
| 8 1 3 1 | 1 4 1 2 | 13 9 | 432 | -0.052199 |
| 2 1 5 1 | 2 5 1 1 | 15 5 | 374 | 0.063577 |
| 2 1 5 1 | 2 4 1 2 | 15 9 | 434 | 0.092377 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9811
Printed all single excitations greater than 0.194111
Printed all double excitations greater than 0.048175
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.972371
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.559005 15.211307
2 0.972384 26.459908
Converged root to diff. -0.000013 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -107.658799653428346
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.2113 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5535 %
Double Excitation Contribution : 5.4465 %
||T1||/||T2|| : 4.1666
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 2 | 4 | | 0.961737 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.135960 |
| 1 1 5 2 | 1 4 1 1 | 19 8 | 180 | -0.048261 |
| 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.088580 |
| 5 6 1 5 | 5 2 1 1 | 5 12 | 258 | -0.050158 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.048112 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9790
Printed all single excitations greater than 0.194477
Printed all double excitations greater than 0.046676
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.4599 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3269 %
Double Excitation Contribution : 5.6731 %
||T1||/||T2|| : 4.0776
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 1 | 14 | | 0.966581 |
+-----------------------------------------------------------------------------+
| 6 1 2 2 | 2 5 1 1 | 14 9 | 198 | 0.092101 |
| 1 1 5 2 | 3 3 1 1 | 21 7 | 159 | 0.087056 |
| 5 6 1 5 | 5 2 1 1 | 5 12 | 258 | -0.073299 |
| 1 6 5 5 | 2 1 1 1 | 20 11 | 250 | -0.062980 |
| 5 5 2 5 | 6 4 1 1 | 12 18 | 566 | -0.052939 |
| 5 4 3 1 | 4 1 1 2 | 11 2 | 625 | 0.048274 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9822
Printed all single excitations greater than 0.194244
Printed all double excitations greater than 0.047636
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.559005
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.559026 15.211871
Converged root to diff. -0.000021 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -108.072157401342977
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.2119 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6466 %
Double Excitation Contribution : 5.3534 %
||T1||/||T2|| : 4.2047
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 2 | 4 | | 0.962229 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.134381 |
| 1 1 5 2 | 1 4 1 1 | 19 8 | 180 | -0.048034 |
| 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.087429 |
| 5 6 1 5 | 5 2 1 1 | 5 12 | 258 | -0.049804 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.047568 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9791
Printed all single excitations greater than 0.194573
Printed all double excitations greater than 0.046275
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1657
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= 1.048204
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4962392815 13.5033577487
2 0.9551729029 25.9915768486
3 1.0454042167 28.4468957953
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -108.134944114491546
@@ 6 2 -107.676010493050072
@@ 6 3 -107.585779179282383
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.5034 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8798 %
Double Excitation Contribution (+/-): 0.2201 % / 0.9002 %
||T1||/||T2|| : 9.3950
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 2 | 4 | | 0.979810 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | 0.025976 |
| 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.048032 |
| 5 4 1 3 | 6 1 2 1 | 12 10 | (-) 219 | -0.022058 |
| 5 6 1 5 | 5 2 1 1 | 5 12 | (-) 258 | -0.024013 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.026631 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | -0.022128 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9825
Printed all single excitations greater than 0.198877
Printed all double excitations greater than 0.021168
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.9916 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5464 %
Double Excitation Contribution (+/-): 0.2008 % / 1.2527 %
||T1||/||T2|| : 8.2339
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 1 | 14 | | 0.974923 |
+-----------------------------------------------------------------------------+
| 6 1 2 2 | 2 5 1 1 | 14 9 | (-) 198 | 0.044611 |
| 1 1 5 2 | 3 3 1 1 | 21 7 | (+) 159 | 0.024175 |
| 1 1 5 2 | 3 3 1 1 | 21 7 | (-) 159 | 0.044622 |
| 5 1 2 1 | 5 5 1 1 | 11 5 | (-) 370 | 0.029897 |
| 5 5 2 5 | 6 4 1 1 | 12 18 | (-) 566 | 0.029677 |
| 5 4 3 1 | 4 1 1 2 | 11 2 | (-) 625 | 0.026129 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.198541
Printed all double excitations greater than 0.024113
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.4469 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3034 %
Double Excitation Contribution (+/-): 0.2716 % / 1.4251 %
||T1||/||T2|| : 7.6118
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 | | 0.979584 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 2 2 1 2 | 20 4 | (-) 89 | -0.028964 |
| 6 1 1 1 | 3 4 2 2 | 6 9 | (-) 425 | -0.038515 |
| 5 1 2 1 | 5 4 1 2 | 11 9 | (-) 430 | 0.032003 |
| 8 1 3 1 | 1 4 1 2 | 13 9 | (-) 432 | 0.026447 |
| 2 1 5 1 | 2 5 1 1 | 15 5 | (-) 374 | 0.037587 |
| 2 1 5 1 | 2 4 1 2 | 15 9 | (-) 434 | -0.032589 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.198296
Printed all double excitations greater than 0.026051
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= 1.045404
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.496237 13.503300
2 0.955170 25.991501
3 1.045403 28.446862
Converged root to diff. 0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -107.585780411452561
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.5033 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8798 %
Double Excitation Contribution (+/-): 0.2201 % / 0.9002 %
||T1||/||T2|| : 9.3950
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 2 | 4 | | 0.979810 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | 0.025976 |
| 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.048032 |
| 5 4 1 3 | 6 1 2 1 | 12 10 | (-) 219 | -0.022059 |
| 5 6 1 5 | 5 2 1 1 | 5 12 | (-) 258 | -0.024013 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.026631 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | -0.022128 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9825
Printed all single excitations greater than 0.198877
Printed all double excitations greater than 0.021168
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.9915 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5464 %
Double Excitation Contribution (+/-): 0.2008 % / 1.2527 %
||T1||/||T2|| : 8.2339
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 1 | 14 | | 0.974924 |
+-----------------------------------------------------------------------------+
| 6 1 2 2 | 2 5 1 1 | 14 9 | (-) 198 | 0.044611 |
| 1 1 5 2 | 3 3 1 1 | 21 7 | (+) 159 | 0.024175 |
| 1 1 5 2 | 3 3 1 1 | 21 7 | (-) 159 | 0.044622 |
| 5 1 2 1 | 5 5 1 1 | 11 5 | (-) 370 | 0.029897 |
| 5 5 2 5 | 6 4 1 1 | 12 18 | (-) 566 | 0.029677 |
| 5 4 3 1 | 4 1 1 2 | 11 2 | (-) 625 | 0.026129 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.198541
Printed all double excitations greater than 0.024113
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.4469 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3034 %
Double Excitation Contribution (+/-): 0.2716 % / 1.4251 %
||T1||/||T2|| : 7.6118
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 | | 0.979585 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 2 2 1 2 | 20 4 | (-) 89 | -0.028964 |
| 6 1 1 1 | 3 4 2 2 | 6 9 | (-) 425 | -0.038515 |
| 5 1 2 1 | 5 4 1 2 | 11 9 | (-) 430 | 0.032003 |
| 8 1 3 1 | 1 4 1 2 | 13 9 | (-) 432 | 0.026447 |
| 2 1 5 1 | 2 5 1 1 | 15 5 | (-) 374 | 0.037587 |
| 2 1 5 1 | 2 4 1 2 | 15 9 | (-) 434 | -0.032589 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.198296
Printed all double excitations greater than 0.026051
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.955170
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.496254 13.503755
2 0.955182 25.991811
Converged root to diff. -0.000011 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -107.676001882775864
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.5038 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8838 %
Double Excitation Contribution (+/-): 0.2193 % / 0.8969 %
||T1||/||T2|| : 9.4124
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 2 | 4 | | 0.979837 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | 0.025905 |
| 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.047892 |
| 5 4 1 3 | 6 1 2 1 | 12 10 | (-) 219 | -0.022035 |
| 5 6 1 5 | 5 2 1 1 | 5 12 | (-) 258 | -0.023968 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.026542 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | -0.022072 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9825
Printed all single excitations greater than 0.198881
Printed all double excitations greater than 0.021130
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.9918 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5524 %
Double Excitation Contribution (+/-): 0.1998 % / 1.2478 %
||T1||/||T2|| : 8.2509
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 1 | 14 | | 0.974977 |
+-----------------------------------------------------------------------------+
| 6 1 2 2 | 2 5 1 1 | 14 9 | (-) 198 | 0.044473 |
| 1 1 5 2 | 3 3 1 1 | 21 7 | (+) 159 | 0.024090 |
| 1 1 5 2 | 3 3 1 1 | 21 7 | (-) 159 | 0.044491 |
| 5 1 2 1 | 5 5 1 1 | 11 5 | (-) 370 | 0.029825 |
| 5 5 2 5 | 6 4 1 1 | 12 18 | (-) 566 | 0.029622 |
| 5 4 3 1 | 4 1 1 2 | 11 2 | (-) 625 | 0.026065 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.198547
Printed all double excitations greater than 0.024064
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.496254
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.496346 13.506257
Converged root to diff. -0.000092 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -108.134837574506889
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.5063 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9014 %
Double Excitation Contribution (+/-): 0.2160 % / 0.8826 %
||T1||/||T2|| : 9.4882
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 2 | 4 | | 0.979952 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | 0.025604 |
| 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.047274 |
| 5 4 1 3 | 6 1 2 1 | 12 10 | (-) 219 | -0.021923 |
| 5 6 1 5 | 5 2 1 1 | 5 12 | (-) 258 | -0.023785 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.026168 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | -0.021797 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9825
Printed all single excitations greater than 0.198898
Printed all double excitations greater than 0.020963
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 836
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= 1.062448
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5590066420 15.2113445121
2 0.9723719229 26.4595859878
3 1.0589695405 28.8160270344
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -108.072176753952533
@@ 7 2 -107.658811473125027
@@ 7 3 -107.572213855434924
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.2113 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5306 %
Double Excitation Contribution : 5.4694 %
||T1||/||T2|| : 4.1573
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 2 | 4 | | 0.961612 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.088874 |
| 5 1 1 3 | 6 5 2 1 | 12 10 | 219 | -0.048305 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.136337 |
| 5 7 1 5 | 5 2 1 1 | 5 12 | 258 | -0.050257 |
| 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.048225 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9790
Printed all single excitations greater than 0.194454
Printed all double excitations greater than 0.046774
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.4596 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3014 %
Double Excitation Contribution : 5.6986 %
||T1||/||T2|| : 4.0679
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 1 | 14 | | 0.966437 |
+-----------------------------------------------------------------------------+
| 6 1 2 3 | 2 4 1 1 | 14 9 | 198 | 0.087327 |
| 1 1 5 3 | 3 2 1 1 | 21 7 | 159 | 0.092416 |
| 5 7 1 5 | 5 2 1 1 | 5 12 | 258 | -0.073545 |
| 1 7 5 5 | 2 1 1 1 | 20 11 | 250 | -0.063112 |
| 5 4 2 1 | 3 1 1 2 | 9 2 | 323 | 0.048418 |
| 5 5 3 5 | 5 4 1 1 | 12 18 | 671 | -0.053068 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9822
Printed all single excitations greater than 0.194218
Printed all double excitations greater than 0.047744
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.8160 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1980 %
Double Excitation Contribution : 5.8020 %
||T1||/||T2|| : 4.0293
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 | | 0.966507 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 2 2 1 2 | 20 4 | 89 | 0.064810 |
| 5 1 3 1 | 4 5 1 2 | 11 10 | 550 | 0.073545 |
| 3 1 5 1 | 2 5 1 1 | 15 5 | 479 | 0.063576 |
| 7 2 1 2 | 1 1 1 1 | 1 11 | 555 | -0.052199 |
| 7 2 1 2 | 3 1 1 1 | 3 11 | 557 | -0.059330 |
| 7 2 1 2 | 2 1 2 1 | 5 11 | 559 | 0.092377 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9811
Printed all single excitations greater than 0.194111
Printed all double excitations greater than 0.048175
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= 1.058970
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.559006 15.211315
2 0.972371 26.459567
3 1.058972 28.816102
Converged root to diff. -0.000003 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -107.572211083837516
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.2113 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5306 %
Double Excitation Contribution : 5.4694 %
||T1||/||T2|| : 4.1573
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 2 | 4 | | 0.961612 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.088874 |
| 5 1 1 3 | 6 5 2 1 | 12 10 | 219 | -0.048305 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.136337 |
| 5 7 1 5 | 5 2 1 1 | 5 12 | 258 | -0.050257 |
| 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.048225 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9790
Printed all single excitations greater than 0.194454
Printed all double excitations greater than 0.046774
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.4596 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3014 %
Double Excitation Contribution : 5.6986 %
||T1||/||T2|| : 4.0679
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 1 | 14 | | 0.966437 |
+-----------------------------------------------------------------------------+
| 6 1 2 3 | 2 4 1 1 | 14 9 | 198 | 0.087327 |
| 1 1 5 3 | 3 2 1 1 | 21 7 | 159 | 0.092416 |
| 5 7 1 5 | 5 2 1 1 | 5 12 | 258 | -0.073545 |
| 1 7 5 5 | 2 1 1 1 | 20 11 | 250 | -0.063112 |
| 5 4 2 1 | 3 1 1 2 | 9 2 | 323 | 0.048418 |
| 5 5 3 5 | 5 4 1 1 | 12 18 | 671 | -0.053068 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9822
Printed all single excitations greater than 0.194218
Printed all double excitations greater than 0.047743
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.8161 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1980 %
Double Excitation Contribution : 5.8020 %
||T1||/||T2|| : 4.0293
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 | | 0.966507 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 2 2 1 2 | 20 4 | 89 | 0.064810 |
| 5 1 3 1 | 4 5 1 2 | 11 10 | 550 | 0.073545 |
| 3 1 5 1 | 2 5 1 1 | 15 5 | 479 | 0.063577 |
| 7 2 1 2 | 1 1 1 1 | 1 11 | 555 | -0.052199 |
| 7 2 1 2 | 3 1 1 1 | 3 11 | 557 | -0.059330 |
| 7 2 1 2 | 2 1 2 1 | 5 11 | 559 | 0.092377 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9811
Printed all single excitations greater than 0.194111
Printed all double excitations greater than 0.048175
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.972371
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.559005 15.211307
2 0.972384 26.459908
Converged root to diff. -0.000013 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -107.658799653428332
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.2113 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5535 %
Double Excitation Contribution : 5.4465 %
||T1||/||T2|| : 4.1666
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 2 | 4 | | 0.961737 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.088580 |
| 5 1 1 3 | 6 5 2 1 | 12 10 | 219 | -0.048261 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.135960 |
| 5 7 1 5 | 5 2 1 1 | 5 12 | 258 | -0.050158 |
| 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.048112 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9790
Printed all single excitations greater than 0.194477
Printed all double excitations greater than 0.046676
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.4599 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3269 %
Double Excitation Contribution : 5.6731 %
||T1||/||T2|| : 4.0776
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 1 | 14 | | 0.966581 |
+-----------------------------------------------------------------------------+
| 6 1 2 3 | 2 4 1 1 | 14 9 | 198 | 0.087056 |
| 1 1 5 3 | 3 2 1 1 | 21 7 | 159 | 0.092101 |
| 5 7 1 5 | 5 2 1 1 | 5 12 | 258 | -0.073299 |
| 1 7 5 5 | 2 1 1 1 | 20 11 | 250 | -0.062980 |
| 5 4 2 1 | 3 1 1 2 | 9 2 | 323 | 0.048274 |
| 5 5 3 5 | 5 4 1 1 | 12 18 | 671 | -0.052939 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9822
Printed all single excitations greater than 0.194244
Printed all double excitations greater than 0.047636
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.559005
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.559026 15.211871
Converged root to diff. -0.000021 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -108.072157401342977
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.2119 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6466 %
Double Excitation Contribution : 5.3534 %
||T1||/||T2|| : 4.2047
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 2 | 4 | | 0.962229 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.087429 |
| 5 1 1 3 | 6 5 2 1 | 12 10 | 219 | -0.048034 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.134381 |
| 5 7 1 5 | 5 2 1 1 | 5 12 | 258 | -0.049804 |
| 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.047568 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9791
Printed all single excitations greater than 0.194573
Printed all double excitations greater than 0.046275
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1657
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= 1.048204
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4962392815 13.5033577487
2 0.9551729029 25.9915768486
3 1.0454042167 28.4468957953
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -108.134944114491546
@@ 7 2 -107.676010493050057
@@ 7 3 -107.585779179282383
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.5034 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8798 %
Double Excitation Contribution (+/-): 0.2201 % / 0.9002 %
||T1||/||T2|| : 9.3950
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 2 | 4 | | 0.979810 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.026631 |
| 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.048032 |
| 1 1 5 3 | 1 3 1 1 | 19 8 | (-) 180 | -0.022058 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | 0.025976 |
| 5 7 1 5 | 5 2 1 1 | 5 12 | (-) 258 | -0.024013 |
| 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.022128 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9825
Printed all single excitations greater than 0.198877
Printed all double excitations greater than 0.021168
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.9916 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5464 %
Double Excitation Contribution (+/-): 0.2008 % / 1.2527 %
||T1||/||T2|| : 8.2339
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 1 | 14 | | 0.974923 |
+-----------------------------------------------------------------------------+
| 6 1 2 3 | 2 4 1 1 | 14 9 | (+) 198 | 0.024175 |
| 6 1 2 3 | 2 4 1 1 | 14 9 | (-) 198 | 0.044622 |
| 1 1 5 3 | 3 2 1 1 | 21 7 | (-) 159 | 0.044611 |
| 5 4 2 1 | 3 1 1 2 | 9 2 | (-) 323 | 0.026129 |
| 5 1 3 1 | 6 5 1 1 | 13 5 | (-) 477 | 0.029897 |
| 5 5 3 5 | 5 4 1 1 | 12 18 | (-) 671 | 0.029677 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.198541
Printed all double excitations greater than 0.024113
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.4469 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3034 %
Double Excitation Contribution (+/-): 0.2716 % / 1.4251 %
||T1||/||T2|| : 7.6118
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 | | 0.979584 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 2 2 1 2 | 20 4 | (-) 89 | -0.028964 |
| 5 1 3 1 | 4 5 1 2 | 11 10 | (-) 550 | -0.038515 |
| 3 1 5 1 | 2 5 1 1 | 15 5 | (-) 479 | 0.037587 |
| 7 2 1 2 | 1 1 1 1 | 1 11 | (-) 555 | 0.026447 |
| 7 2 1 2 | 3 1 1 1 | 3 11 | (-) 557 | 0.032003 |
| 7 2 1 2 | 2 1 2 1 | 5 11 | (-) 559 | -0.032589 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.198296
Printed all double excitations greater than 0.026051
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= 1.045404
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.496237 13.503300
2 0.955170 25.991501
3 1.045403 28.446862
Converged root to diff. 0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -107.585780411452546
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.5033 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8798 %
Double Excitation Contribution (+/-): 0.2201 % / 0.9002 %
||T1||/||T2|| : 9.3950
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 2 | 4 | | 0.979810 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.026631 |
| 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.048032 |
| 1 1 5 3 | 1 3 1 1 | 19 8 | (-) 180 | -0.022059 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | 0.025976 |
| 5 7 1 5 | 5 2 1 1 | 5 12 | (-) 258 | -0.024013 |
| 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.022128 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9825
Printed all single excitations greater than 0.198877
Printed all double excitations greater than 0.021168
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.9915 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5464 %
Double Excitation Contribution (+/-): 0.2008 % / 1.2527 %
||T1||/||T2|| : 8.2339
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 1 | 14 | | 0.974924 |
+-----------------------------------------------------------------------------+
| 6 1 2 3 | 2 4 1 1 | 14 9 | (+) 198 | 0.024175 |
| 6 1 2 3 | 2 4 1 1 | 14 9 | (-) 198 | 0.044622 |
| 1 1 5 3 | 3 2 1 1 | 21 7 | (-) 159 | 0.044611 |
| 5 4 2 1 | 3 1 1 2 | 9 2 | (-) 323 | 0.026129 |
| 5 1 3 1 | 6 5 1 1 | 13 5 | (-) 477 | 0.029897 |
| 5 5 3 5 | 5 4 1 1 | 12 18 | (-) 671 | 0.029677 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.198541
Printed all double excitations greater than 0.024113
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.4469 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3034 %
Double Excitation Contribution (+/-): 0.2716 % / 1.4251 %
||T1||/||T2|| : 7.6118
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 | | 0.979585 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 2 2 1 2 | 20 4 | (-) 89 | -0.028964 |
| 5 1 3 1 | 4 5 1 2 | 11 10 | (-) 550 | -0.038515 |
| 3 1 5 1 | 2 5 1 1 | 15 5 | (-) 479 | 0.037587 |
| 7 2 1 2 | 1 1 1 1 | 1 11 | (-) 555 | 0.026447 |
| 7 2 1 2 | 3 1 1 1 | 3 11 | (-) 557 | 0.032003 |
| 7 2 1 2 | 2 1 2 1 | 5 11 | (-) 559 | -0.032589 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.198296
Printed all double excitations greater than 0.026051
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.955170
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.496254 13.503755
2 0.955182 25.991811
Converged root to diff. -0.000011 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -107.676001882775850
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.5038 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8838 %
Double Excitation Contribution (+/-): 0.2193 % / 0.8969 %
||T1||/||T2|| : 9.4124
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 2 | 4 | | 0.979837 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.026542 |
| 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.047892 |
| 1 1 5 3 | 1 3 1 1 | 19 8 | (-) 180 | -0.022035 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | 0.025905 |
| 5 7 1 5 | 5 2 1 1 | 5 12 | (-) 258 | -0.023968 |
| 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.022072 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9825
Printed all single excitations greater than 0.198881
Printed all double excitations greater than 0.021130
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.9918 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5524 %
Double Excitation Contribution (+/-): 0.1998 % / 1.2478 %
||T1||/||T2|| : 8.2509
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 1 | 14 | | 0.974977 |
+-----------------------------------------------------------------------------+
| 6 1 2 3 | 2 4 1 1 | 14 9 | (+) 198 | 0.024090 |
| 6 1 2 3 | 2 4 1 1 | 14 9 | (-) 198 | 0.044491 |
| 1 1 5 3 | 3 2 1 1 | 21 7 | (-) 159 | 0.044473 |
| 5 4 2 1 | 3 1 1 2 | 9 2 | (-) 323 | 0.026065 |
| 5 1 3 1 | 6 5 1 1 | 13 5 | (-) 477 | 0.029825 |
| 5 5 3 5 | 5 4 1 1 | 12 18 | (-) 671 | 0.029622 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.198547
Printed all double excitations greater than 0.024064
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.496254
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.496346 13.506257
Converged root to diff. -0.000092 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -108.134837574506889
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.5063 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9014 %
Double Excitation Contribution (+/-): 0.2160 % / 0.8826 %
||T1||/||T2|| : 9.4882
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 2 | 4 | | 0.979952 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.026168 |
| 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.047274 |
| 1 1 5 3 | 1 3 1 1 | 19 8 | (-) 180 | -0.021923 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | 0.025604 |
| 5 7 1 5 | 5 2 1 1 | 5 12 | (-) 258 | -0.023785 |
| 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.021797 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9825
Printed all single excitations greater than 0.198898
Printed all double excitations greater than 0.020963
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 740
Converging for 3 roots.
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CC3 excitation energies with Omega= 1.291378
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6947701767 18.9056582152
2 0.7003768341 19.0582231244
3 1.2031863690 32.7403665636
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -107.936413219304143
@@ 8 2 -107.930806561883472
@@ 8 3 -107.427997026960043
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.9057 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8382 %
Double Excitation Contribution : 2.1618 %
||T1||/||T2|| : 6.7274
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 | | 0.690275 |
| 7 2 | 1 1 | 3 | | -0.690275 |
+-----------------------------------------------------------------------------+
| 1 4 5 1 | 4 1 1 2 | 22 2 | 45 | -0.006525 |
| 5 3 1 2 | 1 1 1 1 | 1 3 | 47 | 0.006525 |
| 5 3 1 2 | 6 1 1 1 | 6 3 | 52 | 0.006262 |
| 5 3 1 2 | 1 1 2 1 | 7 3 | 53 | -0.006107 |
| 5 3 1 2 | 2 1 2 1 | 8 3 | 54 | -0.006262 |
| 5 3 1 2 | 3 1 2 1 | 9 3 | 55 | 0.006107 |
| 7 3 3 2 | 1 2 1 1 | 16 4 | 85 | 0.013379 |
| 7 3 3 2 | 2 2 1 1 | 17 4 | 86 | 0.010322 |
| 1 3 5 2 | 1 2 1 1 | 19 4 | 88 | 0.010806 |
| 1 3 5 2 | 3 2 1 1 | 21 4 | 90 | -0.017577 |
| 1 3 5 2 | 4 2 1 1 | 22 4 | 91 | 0.013358 |
| 5 2 1 3 | 2 1 1 1 | 2 5 | 94 | 0.010496 |
| 5 2 1 3 | 3 1 1 1 | 3 5 | 95 | -0.008528 |
| 5 2 1 3 | 4 1 1 1 | 4 5 | 96 | -0.007554 |
| 5 2 1 3 | 5 1 1 1 | 5 5 | 97 | 0.010371 |
| 5 2 1 3 | 1 2 1 1 | 1 6 | 116 | -0.010371 |
| 5 2 1 3 | 2 2 1 1 | 2 6 | 117 | -0.010496 |
| 5 2 1 3 | 3 2 1 1 | 3 6 | 118 | 0.008528 |
| 6 2 2 3 | 2 1 1 1 | 14 5 | 106 | -0.013379 |
| 6 2 2 3 | 3 1 1 1 | 15 5 | 107 | -0.010322 |
| 6 2 2 3 | 2 2 1 1 | 14 6 | 129 | -0.006284 |
| 7 2 3 3 | 2 1 1 1 | 17 5 | 109 | 0.017577 |
| 7 2 3 3 | 1 2 1 1 | 16 6 | 131 | 0.006284 |
| 1 2 5 3 | 1 1 1 1 | 19 5 | 111 | -0.010806 |
| 1 2 5 3 | 2 1 1 1 | 20 5 | 112 | -0.013358 |
| 1 2 5 3 | 5 1 1 1 | 23 5 | 115 | 0.007554 |
| 1 2 5 3 | 3 2 1 1 | 21 6 | 136 | 0.007026 |
| 1 2 5 3 | 4 2 1 1 | 22 6 | 137 | -0.009130 |
| 1 2 5 3 | 5 2 1 1 | 23 6 | 138 | -0.007026 |
| 5 8 1 5 | 1 1 1 1 | 1 7 | 139 | 0.009130 |
| 6 3 1 1 | 1 1 1 1 | 1 1 | 162 | -0.010075 |
| 6 3 1 1 | 2 1 1 1 | 2 1 | 163 | -0.009282 |
| 6 3 1 1 | 3 1 1 1 | 3 1 | 164 | 0.008802 |
| 6 3 1 1 | 1 1 2 1 | 4 1 | 165 | 0.008316 |
| 6 3 1 1 | 2 1 2 1 | 5 1 | 166 | 0.022393 |
| 6 3 1 1 | 3 2 1 1 | 3 2 | 179 | -0.006153 |
| 6 3 1 1 | 3 2 2 1 | 6 2 | 182 | -0.006153 |
| 6 3 1 1 | 2 2 1 2 | 2 4 | 208 | 0.015868 |
| 6 3 1 1 | 3 2 2 2 | 6 4 | 212 | -0.006984 |
| 5 3 2 1 | 2 1 1 1 | 8 1 | 169 | 0.022393 |
| 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | 0.012880 |
| 5 3 2 1 | 6 1 1 1 | 12 1 | 173 | -0.010999 |
| 8 3 3 1 | 1 1 1 2 | 13 3 | 204 | 0.008346 |
| 2 3 5 1 | 1 1 1 2 | 14 3 | 205 | 0.015868 |
| 2 3 5 1 | 2 1 1 2 | 15 3 | 206 | 0.009044 |
| 6 4 1 2 | 3 1 1 1 | 3 5 | 224 | 0.008027 |
| 6 1 1 3 | 1 2 2 1 | 4 7 | 255 | 0.006449 |
| 6 1 1 3 | 1 3 2 1 | 4 8 | 270 | -0.010827 |
| 5 1 2 3 | 2 1 1 1 | 8 6 | 244 | 0.008468 |
| 5 1 2 3 | 5 1 1 1 | 11 6 | 247 | 0.008468 |
| 5 1 2 3 | 1 3 1 1 | 7 8 | 273 | -0.010827 |
| 5 1 2 3 | 2 4 1 1 | 8 9 | 289 | 0.019739 |
| 5 1 2 3 | 3 4 1 1 | 9 9 | 290 | -0.006426 |
| 6 7 1 5 | 2 2 1 1 | 2 12 | 328 | -0.019739 |
| 6 7 1 5 | 3 2 1 1 | 3 12 | 329 | 0.006426 |
| 8 7 3 5 | 1 3 1 1 | 13 13 | 354 | -0.011142 |
| 7 2 1 1 | 1 1 1 1 | 1 1 | 357 | 0.010075 |
| 7 2 1 1 | 2 1 1 1 | 2 1 | 358 | 0.009282 |
| 7 2 1 1 | 3 1 1 1 | 3 1 | 359 | -0.008802 |
| 7 2 1 1 | 1 1 2 1 | 4 1 | 360 | -0.008316 |
| 7 2 1 1 | 2 2 2 1 | 5 2 | 376 | -0.006153 |
| 7 2 1 1 | 1 2 1 2 | 1 4 | 402 | 0.015868 |
| 7 2 1 1 | 1 2 2 2 | 4 4 | 405 | -0.015868 |
| 7 2 1 1 | 3 2 2 2 | 6 4 | 407 | 0.006984 |
| 8 2 2 1 | 1 1 1 1 | 7 1 | 363 | 0.022393 |
| 5 2 3 1 | 3 1 1 1 | 10 1 | 366 | -0.022393 |
| 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | -0.012880 |
| 5 2 3 1 | 5 1 1 1 | 12 1 | 368 | 0.010999 |
| 5 2 3 1 | 1 2 1 1 | 8 2 | 379 | 0.006153 |
| 5 2 3 1 | 6 1 1 2 | 13 3 | 399 | -0.008346 |
| 3 2 5 1 | 1 1 1 2 | 14 3 | 400 | -0.009044 |
| 7 1 1 2 | 3 1 1 1 | 3 5 | 419 | -0.008027 |
| 7 1 1 2 | 2 4 1 1 | 2 8 | 463 | -0.006449 |
| 7 1 1 2 | 1 5 2 1 | 4 9 | 480 | -0.010827 |
| 8 1 2 2 | 1 5 1 1 | 7 9 | 483 | 0.010827 |
| 5 1 3 2 | 1 3 1 1 | 8 7 | 454 | 0.008468 |
| 5 1 3 2 | 4 3 1 1 | 11 7 | 457 | -0.008468 |
| 3 1 5 2 | 1 2 1 1 | 14 6 | 445 | 0.019739 |
| 3 1 5 2 | 2 2 1 1 | 15 6 | 446 | -0.006426 |
| 7 4 1 3 | 3 1 2 1 | 6 10 | 497 | 0.019739 |
| 8 4 2 3 | 1 1 1 1 | 7 10 | 498 | -0.006426 |
| 5 6 3 5 | 6 3 1 1 | 13 13 | 549 | 0.011142 |
| 8 1 1 1 | 1 1 1 2 | 1 6 | 597 | -0.023334 |
| 8 1 1 1 | 1 2 1 2 | 1 7 | 606 | -0.018403 |
| 8 1 1 1 | 1 4 1 2 | 1 9 | 624 | 0.017391 |
| 7 1 2 1 | 1 1 1 2 | 3 6 | 599 | 0.010322 |
| 7 1 2 1 | 2 1 1 2 | 4 6 | 600 | -0.007392 |
| 7 1 2 1 | 1 2 1 2 | 3 7 | 608 | 0.010847 |
| 7 1 2 1 | 2 2 1 2 | 4 7 | 609 | 0.013358 |
| 7 1 2 1 | 1 3 1 2 | 3 8 | 617 | -0.008297 |
| 7 1 2 1 | 2 3 1 2 | 4 8 | 618 | 0.015693 |
| 7 1 2 1 | 1 4 1 2 | 3 9 | 626 | -0.013536 |
| 7 1 2 1 | 2 4 1 2 | 4 9 | 627 | 0.010550 |
| 6 1 3 1 | 1 5 1 1 | 6 5 | 593 | 0.005991 |
| 6 1 3 1 | 2 5 1 1 | 7 5 | 594 | 0.013379 |
| 6 1 3 1 | 1 1 1 2 | 6 6 | 602 | 0.026430 |
| 6 1 3 1 | 2 1 1 2 | 7 6 | 603 | 0.015782 |
| 6 1 3 1 | 3 1 1 2 | 8 6 | 604 | 0.018971 |
| 6 1 3 1 | 3 3 1 2 | 8 8 | 622 | 0.014449 |
| 4 1 5 1 | 1 1 1 2 | 9 6 | 605 | 0.009010 |
| 7 2 2 2 | 1 2 1 1 | 3 12 | 653 | -0.005991 |
| 7 2 2 2 | 2 2 1 1 | 4 12 | 654 | 0.013379 |
| 6 2 3 2 | 2 2 1 1 | 7 12 | 657 | 0.023334 |
| 4 2 5 2 | 1 2 1 1 | 9 12 | 659 | 0.010322 |
| 8 3 1 3 | 1 1 1 1 | 1 13 | 660 | 0.007392 |
| 8 3 1 3 | 1 2 1 1 | 1 14 | 669 | 0.013358 |
| 7 3 2 3 | 1 1 1 1 | 3 13 | 662 | -0.018971 |
| 7 3 2 3 | 2 1 1 1 | 4 13 | 663 | -0.009010 |
| 7 3 2 3 | 3 1 1 1 | 5 13 | 664 | -0.026430 |
| 6 3 3 3 | 1 1 1 1 | 6 13 | 665 | -0.015782 |
| 6 3 3 3 | 2 1 1 1 | 7 13 | 666 | 0.018403 |
| 4 3 5 3 | 1 1 1 1 | 9 13 | 668 | -0.010847 |
| 4 3 5 3 | 1 2 1 1 | 9 14 | 677 | 0.008297 |
| 8 5 1 5 | 1 1 1 1 | 1 15 | 678 | -0.015693 |
| 8 5 1 5 | 1 2 1 1 | 1 16 | 687 | -0.010550 |
| 7 5 2 5 | 3 1 1 1 | 5 15 | 682 | -0.017391 |
| 6 5 3 5 | 2 1 1 1 | 7 15 | 684 | -0.014449 |
| 4 5 5 5 | 1 1 1 1 | 9 15 | 686 | 0.013536 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.197826
Printed all double excitations greater than 0.005881
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.0582 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2286 %
Double Excitation Contribution : 3.7714 %
||T1||/||T2|| : 5.0513
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 | | 0.686455 |
| 7 2 | 1 1 | 3 | | 0.686455 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | 0.081807 |
| 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | 0.081807 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.196192
Printed all double excitations greater than 0.038840
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 32.7404 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0118 %
Double Excitation Contribution : 99.9882 %
||T1||/||T2|| : 0.0109
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 | | 0.006517 |
| 6 3 | 2 1 | 7 | | 0.004086 |
| 7 2 | 1 1 | 3 | | -0.006517 |
| 7 2 | 2 1 | 4 | | -0.004086 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | 0.672868 |
| 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | -0.672868 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9516
Printed all single excitations greater than 0.002176
Printed all double excitations greater than 0.199988
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= 1.203186
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.694869 18.908341
2 0.700562 19.063252
3 1.205413 32.800966
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= 1.205413
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.694867 18.908286
2 0.700557 19.063139
3 1.205360 32.799502
Converged root to diff. 0.000054 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -107.425823825982548
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.9083 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8425 %
Double Excitation Contribution : 2.1575 %
||T1||/||T2|| : 6.7342
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 | | 0.690294 |
| 7 2 | 1 1 | 3 | | -0.690294 |
+-----------------------------------------------------------------------------+
| 1 4 5 1 | 4 1 1 2 | 22 2 | 45 | -0.006520 |
| 5 3 1 2 | 1 1 1 1 | 1 3 | 47 | 0.006520 |
| 5 3 1 2 | 6 1 1 1 | 6 3 | 52 | 0.006261 |
| 5 3 1 2 | 1 1 2 1 | 7 3 | 53 | -0.006106 |
| 5 3 1 2 | 2 1 2 1 | 8 3 | 54 | -0.006261 |
| 5 3 1 2 | 3 1 2 1 | 9 3 | 55 | 0.006106 |
| 7 3 3 2 | 1 2 1 1 | 16 4 | 85 | 0.013370 |
| 7 3 3 2 | 2 2 1 1 | 17 4 | 86 | 0.010315 |
| 1 3 5 2 | 1 2 1 1 | 19 4 | 88 | 0.010807 |
| 1 3 5 2 | 3 2 1 1 | 21 4 | 90 | -0.017574 |
| 1 3 5 2 | 4 2 1 1 | 22 4 | 91 | 0.013353 |
| 5 2 1 3 | 2 1 1 1 | 2 5 | 94 | 0.010491 |
| 5 2 1 3 | 3 1 1 1 | 3 5 | 95 | -0.008530 |
| 5 2 1 3 | 4 1 1 1 | 4 5 | 96 | -0.007550 |
| 5 2 1 3 | 5 1 1 1 | 5 5 | 97 | 0.010372 |
| 5 2 1 3 | 1 2 1 1 | 1 6 | 116 | -0.010372 |
| 5 2 1 3 | 2 2 1 1 | 2 6 | 117 | -0.010491 |
| 5 2 1 3 | 3 2 1 1 | 3 6 | 118 | 0.008530 |
| 6 2 2 3 | 2 1 1 1 | 14 5 | 106 | -0.013370 |
| 6 2 2 3 | 3 1 1 1 | 15 5 | 107 | -0.010315 |
| 6 2 2 3 | 2 2 1 1 | 14 6 | 129 | -0.006278 |
| 7 2 3 3 | 2 1 1 1 | 17 5 | 109 | 0.017574 |
| 7 2 3 3 | 1 2 1 1 | 16 6 | 131 | 0.006278 |
| 1 2 5 3 | 1 1 1 1 | 19 5 | 111 | -0.010807 |
| 1 2 5 3 | 2 1 1 1 | 20 5 | 112 | -0.013353 |
| 1 2 5 3 | 5 1 1 1 | 23 5 | 115 | 0.007550 |
| 1 2 5 3 | 3 2 1 1 | 21 6 | 136 | 0.007025 |
| 1 2 5 3 | 4 2 1 1 | 22 6 | 137 | -0.009131 |
| 1 2 5 3 | 5 2 1 1 | 23 6 | 138 | -0.007025 |
| 5 8 1 5 | 1 1 1 1 | 1 7 | 139 | 0.009131 |
| 6 3 1 1 | 1 1 1 1 | 1 1 | 162 | -0.010063 |
| 6 3 1 1 | 2 1 1 1 | 2 1 | 163 | -0.009278 |
| 6 3 1 1 | 3 1 1 1 | 3 1 | 164 | 0.008782 |
| 6 3 1 1 | 1 1 2 1 | 4 1 | 165 | 0.008313 |
| 6 3 1 1 | 2 1 2 1 | 5 1 | 166 | 0.022379 |
| 6 3 1 1 | 3 2 1 1 | 3 2 | 179 | -0.006153 |
| 6 3 1 1 | 3 2 2 1 | 6 2 | 182 | -0.006153 |
| 6 3 1 1 | 2 2 1 2 | 2 4 | 208 | 0.015860 |
| 6 3 1 1 | 3 2 2 2 | 6 4 | 212 | -0.006962 |
| 5 3 2 1 | 2 1 1 1 | 8 1 | 169 | 0.022379 |
| 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | 0.012856 |
| 5 3 2 1 | 6 1 1 1 | 12 1 | 173 | -0.010992 |
| 8 3 3 1 | 1 1 1 2 | 13 3 | 204 | 0.008345 |
| 2 3 5 1 | 1 1 1 2 | 14 3 | 205 | 0.015860 |
| 2 3 5 1 | 2 1 1 2 | 15 3 | 206 | 0.009029 |
| 6 4 1 2 | 3 1 1 1 | 3 5 | 224 | 0.008011 |
| 6 1 1 3 | 1 2 2 1 | 4 7 | 255 | 0.006444 |
| 6 1 1 3 | 1 3 2 1 | 4 8 | 270 | -0.010826 |
| 5 1 2 3 | 2 1 1 1 | 8 6 | 244 | 0.008463 |
| 5 1 2 3 | 5 1 1 1 | 11 6 | 247 | 0.008463 |
| 5 1 2 3 | 1 3 1 1 | 7 8 | 273 | -0.010826 |
| 5 1 2 3 | 2 4 1 1 | 8 9 | 289 | 0.019731 |
| 5 1 2 3 | 3 4 1 1 | 9 9 | 290 | -0.006424 |
| 6 7 1 5 | 2 2 1 1 | 2 12 | 328 | -0.019731 |
| 6 7 1 5 | 3 2 1 1 | 3 12 | 329 | 0.006424 |
| 8 7 3 5 | 1 3 1 1 | 13 13 | 354 | -0.011141 |
| 7 2 1 1 | 1 1 1 1 | 1 1 | 357 | 0.010063 |
| 7 2 1 1 | 2 1 1 1 | 2 1 | 358 | 0.009278 |
| 7 2 1 1 | 3 1 1 1 | 3 1 | 359 | -0.008782 |
| 7 2 1 1 | 1 1 2 1 | 4 1 | 360 | -0.008313 |
| 7 2 1 1 | 2 2 2 1 | 5 2 | 376 | -0.006153 |
| 7 2 1 1 | 1 2 1 2 | 1 4 | 402 | 0.015860 |
| 7 2 1 1 | 1 2 2 2 | 4 4 | 405 | -0.015860 |
| 7 2 1 1 | 3 2 2 2 | 6 4 | 407 | 0.006962 |
| 8 2 2 1 | 1 1 1 1 | 7 1 | 363 | 0.022379 |
| 5 2 3 1 | 3 1 1 1 | 10 1 | 366 | -0.022379 |
| 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | -0.012856 |
| 5 2 3 1 | 5 1 1 1 | 12 1 | 368 | 0.010992 |
| 5 2 3 1 | 1 2 1 1 | 8 2 | 379 | 0.006153 |
| 5 2 3 1 | 6 1 1 2 | 13 3 | 399 | -0.008345 |
| 3 2 5 1 | 1 1 1 2 | 14 3 | 400 | -0.009029 |
| 7 1 1 2 | 3 1 1 1 | 3 5 | 419 | -0.008011 |
| 7 1 1 2 | 2 4 1 1 | 2 8 | 463 | -0.006444 |
| 7 1 1 2 | 1 5 2 1 | 4 9 | 480 | -0.010826 |
| 8 1 2 2 | 1 5 1 1 | 7 9 | 483 | 0.010826 |
| 5 1 3 2 | 1 3 1 1 | 8 7 | 454 | 0.008463 |
| 5 1 3 2 | 4 3 1 1 | 11 7 | 457 | -0.008463 |
| 3 1 5 2 | 1 2 1 1 | 14 6 | 445 | 0.019731 |
| 3 1 5 2 | 2 2 1 1 | 15 6 | 446 | -0.006424 |
| 7 4 1 3 | 3 1 2 1 | 6 10 | 497 | 0.019731 |
| 8 4 2 3 | 1 1 1 1 | 7 10 | 498 | -0.006424 |
| 5 6 3 5 | 6 3 1 1 | 13 13 | 549 | 0.011141 |
| 8 1 1 1 | 1 1 1 2 | 1 6 | 597 | -0.023263 |
| 8 1 1 1 | 1 2 1 2 | 1 7 | 606 | -0.018355 |
| 8 1 1 1 | 1 4 1 2 | 1 9 | 624 | 0.017367 |
| 7 1 2 1 | 1 1 1 2 | 3 6 | 599 | 0.010315 |
| 7 1 2 1 | 2 1 1 2 | 4 6 | 600 | -0.007392 |
| 7 1 2 1 | 1 2 1 2 | 3 7 | 608 | 0.010842 |
| 7 1 2 1 | 2 2 1 2 | 4 7 | 609 | 0.013353 |
| 7 1 2 1 | 1 3 1 2 | 3 8 | 617 | -0.008281 |
| 7 1 2 1 | 2 3 1 2 | 4 8 | 618 | 0.015675 |
| 7 1 2 1 | 1 4 1 2 | 3 9 | 626 | -0.013514 |
| 7 1 2 1 | 2 4 1 2 | 4 9 | 627 | 0.010540 |
| 6 1 3 1 | 1 5 1 1 | 6 5 | 593 | 0.005985 |
| 6 1 3 1 | 2 5 1 1 | 7 5 | 594 | 0.013370 |
| 6 1 3 1 | 1 1 1 2 | 6 6 | 602 | 0.026363 |
| 6 1 3 1 | 2 1 1 2 | 7 6 | 603 | 0.015784 |
| 6 1 3 1 | 3 1 1 2 | 8 6 | 604 | 0.018910 |
| 6 1 3 1 | 3 3 1 2 | 8 8 | 622 | 0.014426 |
| 4 1 5 1 | 1 1 1 2 | 9 6 | 605 | 0.009018 |
| 7 2 2 2 | 1 2 1 1 | 3 12 | 653 | -0.005985 |
| 7 2 2 2 | 2 2 1 1 | 4 12 | 654 | 0.013370 |
| 6 2 3 2 | 2 2 1 1 | 7 12 | 657 | 0.023263 |
| 4 2 5 2 | 1 2 1 1 | 9 12 | 659 | 0.010315 |
| 8 3 1 3 | 1 1 1 1 | 1 13 | 660 | 0.007392 |
| 8 3 1 3 | 1 2 1 1 | 1 14 | 669 | 0.013353 |
| 7 3 2 3 | 1 1 1 1 | 3 13 | 662 | -0.018910 |
| 7 3 2 3 | 2 1 1 1 | 4 13 | 663 | -0.009018 |
| 7 3 2 3 | 3 1 1 1 | 5 13 | 664 | -0.026363 |
| 6 3 3 3 | 1 1 1 1 | 6 13 | 665 | -0.015784 |
| 6 3 3 3 | 2 1 1 1 | 7 13 | 666 | 0.018355 |
| 4 3 5 3 | 1 1 1 1 | 9 13 | 668 | -0.010842 |
| 4 3 5 3 | 1 2 1 1 | 9 14 | 677 | 0.008281 |
| 8 5 1 5 | 1 1 1 1 | 1 15 | 678 | -0.015675 |
| 8 5 1 5 | 1 2 1 1 | 1 16 | 687 | -0.010540 |
| 7 5 2 5 | 3 1 1 1 | 5 15 | 682 | -0.017367 |
| 6 5 3 5 | 2 1 1 1 | 7 15 | 684 | -0.014426 |
| 4 5 5 5 | 1 1 1 1 | 9 15 | 686 | 0.013514 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9859
Printed all single excitations greater than 0.197831
Printed all double excitations greater than 0.005875
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.0631 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2510 %
Double Excitation Contribution : 3.7490 %
||T1||/||T2|| : 5.0669
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 | | 0.686533 |
| 7 2 | 1 1 | 3 | | 0.686533 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | 0.081288 |
| 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | 0.081288 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.196215
Printed all double excitations greater than 0.038725
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 32.7995 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0120 %
Double Excitation Contribution : 99.9880 %
||T1||/||T2|| : 0.0109
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 | | 0.006385 |
| 6 3 | 2 1 | 7 | | 0.004366 |
| 7 2 | 1 1 | 3 | | -0.006385 |
| 7 2 | 2 1 | 4 | | -0.004366 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | 0.672687 |
| 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | -0.672687 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9514
Printed all single excitations greater than 0.002188
Printed all double excitations greater than 0.199988
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.700557
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.695358 18.921645
2 0.701423 19.086683
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.701423
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.695357 18.921628
2 0.701422 19.086652
Converged root to diff. 0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -107.929761814190996
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.9216 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8640 %
Double Excitation Contribution : 2.1360 %
||T1||/||T2|| : 6.7688
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 | | 0.690364 |
| 7 2 | 1 1 | 3 | | -0.690364 |
+-----------------------------------------------------------------------------+
| 1 4 5 1 | 4 1 1 2 | 22 2 | 45 | -0.006490 |
| 5 3 1 2 | 1 1 1 1 | 1 3 | 47 | 0.006490 |
| 5 3 1 2 | 6 1 1 1 | 6 3 | 52 | 0.006252 |
| 5 3 1 2 | 1 1 2 1 | 7 3 | 53 | -0.006109 |
| 5 3 1 2 | 2 1 2 1 | 8 3 | 54 | -0.006252 |
| 5 3 1 2 | 3 1 2 1 | 9 3 | 55 | 0.006109 |
| 7 3 3 2 | 1 2 1 1 | 16 4 | 85 | 0.013332 |
| 7 3 3 2 | 2 2 1 1 | 17 4 | 86 | 0.010272 |
| 1 3 5 2 | 1 2 1 1 | 19 4 | 88 | 0.010822 |
| 1 3 5 2 | 3 2 1 1 | 21 4 | 90 | -0.017563 |
| 1 3 5 2 | 4 2 1 1 | 22 4 | 91 | 0.013322 |
| 5 2 1 3 | 2 1 1 1 | 2 5 | 94 | 0.010475 |
| 5 2 1 3 | 3 1 1 1 | 3 5 | 95 | -0.008539 |
| 5 2 1 3 | 4 1 1 1 | 4 5 | 96 | -0.007548 |
| 5 2 1 3 | 5 1 1 1 | 5 5 | 97 | 0.010372 |
| 5 2 1 3 | 1 2 1 1 | 1 6 | 116 | -0.010372 |
| 5 2 1 3 | 2 2 1 1 | 2 6 | 117 | -0.010475 |
| 5 2 1 3 | 3 2 1 1 | 3 6 | 118 | 0.008539 |
| 6 2 2 3 | 2 1 1 1 | 14 5 | 106 | -0.013332 |
| 6 2 2 3 | 3 1 1 1 | 15 5 | 107 | -0.010272 |
| 6 2 2 3 | 2 2 1 1 | 14 6 | 129 | -0.006240 |
| 7 2 3 3 | 2 1 1 1 | 17 5 | 109 | 0.017563 |
| 7 2 3 3 | 1 2 1 1 | 16 6 | 131 | 0.006240 |
| 1 2 5 3 | 1 1 1 1 | 19 5 | 111 | -0.010822 |
| 1 2 5 3 | 2 1 1 1 | 20 5 | 112 | -0.013322 |
| 1 2 5 3 | 5 1 1 1 | 23 5 | 115 | 0.007548 |
| 1 2 5 3 | 3 2 1 1 | 21 6 | 136 | 0.007017 |
| 1 2 5 3 | 4 2 1 1 | 22 6 | 137 | -0.009138 |
| 1 2 5 3 | 5 2 1 1 | 23 6 | 138 | -0.007017 |
| 5 8 1 5 | 1 1 1 1 | 1 7 | 139 | 0.009138 |
| 6 3 1 1 | 1 1 1 1 | 1 1 | 162 | -0.010032 |
| 6 3 1 1 | 2 1 1 1 | 2 1 | 163 | -0.009260 |
| 6 3 1 1 | 3 1 1 1 | 3 1 | 164 | 0.008687 |
| 6 3 1 1 | 1 1 2 1 | 4 1 | 165 | 0.008310 |
| 6 3 1 1 | 2 1 2 1 | 5 1 | 166 | 0.022330 |
| 6 3 1 1 | 3 2 1 1 | 3 2 | 179 | -0.006152 |
| 6 3 1 1 | 3 2 2 1 | 6 2 | 182 | -0.006152 |
| 6 3 1 1 | 2 2 1 2 | 2 4 | 208 | 0.015819 |
| 6 3 1 1 | 3 2 2 2 | 6 4 | 212 | -0.006865 |
| 5 3 2 1 | 2 1 1 1 | 8 1 | 169 | 0.022330 |
| 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | 0.012736 |
| 5 3 2 1 | 6 1 1 1 | 12 1 | 173 | -0.010945 |
| 8 3 3 1 | 1 1 1 2 | 13 3 | 204 | 0.008335 |
| 2 3 5 1 | 1 1 1 2 | 14 3 | 205 | 0.015819 |
| 2 3 5 1 | 2 1 1 2 | 15 3 | 206 | 0.008934 |
| 6 4 1 2 | 3 1 1 1 | 3 5 | 224 | 0.007894 |
| 6 1 1 3 | 1 2 2 1 | 4 7 | 255 | 0.006417 |
| 6 1 1 3 | 1 3 2 1 | 4 8 | 270 | -0.010818 |
| 5 1 2 3 | 2 1 1 1 | 8 6 | 244 | 0.008446 |
| 5 1 2 3 | 5 1 1 1 | 11 6 | 247 | 0.008446 |
| 5 1 2 3 | 1 3 1 1 | 7 8 | 273 | -0.010818 |
| 5 1 2 3 | 2 4 1 1 | 8 9 | 289 | 0.019695 |
| 5 1 2 3 | 3 4 1 1 | 9 9 | 290 | -0.006416 |
| 6 7 1 5 | 2 2 1 1 | 2 12 | 328 | -0.019695 |
| 6 7 1 5 | 3 2 1 1 | 3 12 | 329 | 0.006416 |
| 8 7 3 5 | 1 3 1 1 | 13 13 | 354 | -0.011136 |
| 7 2 1 1 | 1 1 1 1 | 1 1 | 357 | 0.010032 |
| 7 2 1 1 | 2 1 1 1 | 2 1 | 358 | 0.009260 |
| 7 2 1 1 | 3 1 1 1 | 3 1 | 359 | -0.008687 |
| 7 2 1 1 | 1 1 2 1 | 4 1 | 360 | -0.008310 |
| 7 2 1 1 | 2 2 2 1 | 5 2 | 376 | -0.006152 |
| 7 2 1 1 | 1 2 1 2 | 1 4 | 402 | 0.015819 |
| 7 2 1 1 | 1 2 2 2 | 4 4 | 405 | -0.015819 |
| 7 2 1 1 | 3 2 2 2 | 6 4 | 407 | 0.006865 |
| 8 2 2 1 | 1 1 1 1 | 7 1 | 363 | 0.022330 |
| 5 2 3 1 | 3 1 1 1 | 10 1 | 366 | -0.022330 |
| 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | -0.012736 |
| 5 2 3 1 | 5 1 1 1 | 12 1 | 368 | 0.010945 |
| 5 2 3 1 | 1 2 1 1 | 8 2 | 379 | 0.006152 |
| 5 2 3 1 | 6 1 1 2 | 13 3 | 399 | -0.008335 |
| 3 2 5 1 | 1 1 1 2 | 14 3 | 400 | -0.008934 |
| 7 1 1 2 | 3 1 1 1 | 3 5 | 419 | -0.007894 |
| 7 1 1 2 | 2 4 1 1 | 2 8 | 463 | -0.006417 |
| 7 1 1 2 | 1 5 2 1 | 4 9 | 480 | -0.010818 |
| 8 1 2 2 | 1 5 1 1 | 7 9 | 483 | 0.010818 |
| 5 1 3 2 | 1 3 1 1 | 8 7 | 454 | 0.008446 |
| 5 1 3 2 | 4 3 1 1 | 11 7 | 457 | -0.008446 |
| 3 1 5 2 | 1 2 1 1 | 14 6 | 445 | 0.019695 |
| 3 1 5 2 | 2 2 1 1 | 15 6 | 446 | -0.006416 |
| 7 4 1 3 | 3 1 2 1 | 6 10 | 497 | 0.019695 |
| 8 4 2 3 | 1 1 1 1 | 7 10 | 498 | -0.006416 |
| 5 6 3 5 | 6 3 1 1 | 13 13 | 549 | 0.011136 |
| 8 1 1 1 | 1 1 1 2 | 1 6 | 597 | -0.022834 |
| 8 1 1 1 | 1 2 1 2 | 1 7 | 606 | -0.018040 |
| 8 1 1 1 | 1 4 1 2 | 1 9 | 624 | 0.017283 |
| 7 1 2 1 | 1 1 1 2 | 3 6 | 599 | 0.010272 |
| 7 1 2 1 | 2 1 1 2 | 4 6 | 600 | -0.007388 |
| 7 1 2 1 | 1 2 1 2 | 3 7 | 608 | 0.010811 |
| 7 1 2 1 | 2 2 1 2 | 4 7 | 609 | 0.013322 |
| 7 1 2 1 | 1 3 1 2 | 3 8 | 617 | -0.008237 |
| 7 1 2 1 | 2 3 1 2 | 4 8 | 618 | 0.015604 |
| 7 1 2 1 | 1 4 1 2 | 3 9 | 626 | -0.013432 |
| 7 1 2 1 | 2 4 1 2 | 4 9 | 627 | 0.010520 |
| 6 1 3 1 | 1 5 1 1 | 6 5 | 593 | 0.005952 |
| 6 1 3 1 | 2 5 1 1 | 7 5 | 594 | 0.013332 |
| 6 1 3 1 | 1 1 1 2 | 6 6 | 602 | 0.026002 |
| 6 1 3 1 | 2 1 1 2 | 7 6 | 603 | 0.015803 |
| 6 1 3 1 | 3 1 1 2 | 8 6 | 604 | 0.018584 |
| 6 1 3 1 | 3 3 1 2 | 8 8 | 622 | 0.014356 |
| 4 1 5 1 | 1 1 1 2 | 9 6 | 605 | 0.009062 |
| 7 2 2 2 | 1 2 1 1 | 3 12 | 653 | -0.005952 |
| 7 2 2 2 | 2 2 1 1 | 4 12 | 654 | 0.013332 |
| 6 2 3 2 | 2 2 1 1 | 7 12 | 657 | 0.022834 |
| 4 2 5 2 | 1 2 1 1 | 9 12 | 659 | 0.010272 |
| 8 3 1 3 | 1 1 1 1 | 1 13 | 660 | 0.007388 |
| 8 3 1 3 | 1 2 1 1 | 1 14 | 669 | 0.013322 |
| 7 3 2 3 | 1 1 1 1 | 3 13 | 662 | -0.018584 |
| 7 3 2 3 | 2 1 1 1 | 4 13 | 663 | -0.009062 |
| 7 3 2 3 | 3 1 1 1 | 5 13 | 664 | -0.026002 |
| 6 3 3 3 | 1 1 1 1 | 6 13 | 665 | -0.015803 |
| 6 3 3 3 | 2 1 1 1 | 7 13 | 666 | 0.018040 |
| 4 3 5 3 | 1 1 1 1 | 9 13 | 668 | -0.010811 |
| 4 3 5 3 | 1 2 1 1 | 9 14 | 677 | 0.008237 |
| 8 5 1 5 | 1 1 1 1 | 1 15 | 678 | -0.015604 |
| 8 5 1 5 | 1 2 1 1 | 1 16 | 687 | -0.010520 |
| 7 5 2 5 | 3 1 1 1 | 5 15 | 682 | -0.017283 |
| 6 5 3 5 | 2 1 1 1 | 7 15 | 684 | -0.014356 |
| 4 5 5 5 | 1 1 1 1 | 9 15 | 686 | 0.013432 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.197852
Printed all double excitations greater than 0.005846
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.0867 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3522 %
Double Excitation Contribution : 3.6478 %
||T1||/||T2|| : 5.1394
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 | | 0.686892 |
| 7 2 | 1 1 | 3 | | 0.686892 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | 0.078950 |
| 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | 0.078950 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.196318
Printed all double excitations greater than 0.038199
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.695357
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.695361 18.921749
Converged root to diff. -0.000004 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -107.935821904529107
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.9217 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8640 %
Double Excitation Contribution : 2.1360 %
||T1||/||T2|| : 6.7688
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 | | 0.690364 |
| 7 2 | 1 1 | 3 | | -0.690364 |
+-----------------------------------------------------------------------------+
| 1 4 5 1 | 4 1 1 2 | 22 2 | 45 | -0.006490 |
| 5 3 1 2 | 1 1 1 1 | 1 3 | 47 | 0.006490 |
| 5 3 1 2 | 6 1 1 1 | 6 3 | 52 | 0.006252 |
| 5 3 1 2 | 1 1 2 1 | 7 3 | 53 | -0.006109 |
| 5 3 1 2 | 2 1 2 1 | 8 3 | 54 | -0.006252 |
| 5 3 1 2 | 3 1 2 1 | 9 3 | 55 | 0.006109 |
| 7 3 3 2 | 1 2 1 1 | 16 4 | 85 | 0.013332 |
| 7 3 3 2 | 2 2 1 1 | 17 4 | 86 | 0.010272 |
| 1 3 5 2 | 1 2 1 1 | 19 4 | 88 | 0.010822 |
| 1 3 5 2 | 3 2 1 1 | 21 4 | 90 | -0.017563 |
| 1 3 5 2 | 4 2 1 1 | 22 4 | 91 | 0.013322 |
| 5 2 1 3 | 2 1 1 1 | 2 5 | 94 | 0.010475 |
| 5 2 1 3 | 3 1 1 1 | 3 5 | 95 | -0.008539 |
| 5 2 1 3 | 4 1 1 1 | 4 5 | 96 | -0.007548 |
| 5 2 1 3 | 5 1 1 1 | 5 5 | 97 | 0.010372 |
| 5 2 1 3 | 1 2 1 1 | 1 6 | 116 | -0.010372 |
| 5 2 1 3 | 2 2 1 1 | 2 6 | 117 | -0.010475 |
| 5 2 1 3 | 3 2 1 1 | 3 6 | 118 | 0.008539 |
| 6 2 2 3 | 2 1 1 1 | 14 5 | 106 | -0.013332 |
| 6 2 2 3 | 3 1 1 1 | 15 5 | 107 | -0.010272 |
| 6 2 2 3 | 2 2 1 1 | 14 6 | 129 | -0.006240 |
| 7 2 3 3 | 2 1 1 1 | 17 5 | 109 | 0.017563 |
| 7 2 3 3 | 1 2 1 1 | 16 6 | 131 | 0.006240 |
| 1 2 5 3 | 1 1 1 1 | 19 5 | 111 | -0.010822 |
| 1 2 5 3 | 2 1 1 1 | 20 5 | 112 | -0.013322 |
| 1 2 5 3 | 5 1 1 1 | 23 5 | 115 | 0.007548 |
| 1 2 5 3 | 3 2 1 1 | 21 6 | 136 | 0.007017 |
| 1 2 5 3 | 4 2 1 1 | 22 6 | 137 | -0.009138 |
| 1 2 5 3 | 5 2 1 1 | 23 6 | 138 | -0.007017 |
| 5 8 1 5 | 1 1 1 1 | 1 7 | 139 | 0.009138 |
| 6 3 1 1 | 1 1 1 1 | 1 1 | 162 | -0.010032 |
| 6 3 1 1 | 2 1 1 1 | 2 1 | 163 | -0.009260 |
| 6 3 1 1 | 3 1 1 1 | 3 1 | 164 | 0.008687 |
| 6 3 1 1 | 1 1 2 1 | 4 1 | 165 | 0.008310 |
| 6 3 1 1 | 2 1 2 1 | 5 1 | 166 | 0.022330 |
| 6 3 1 1 | 3 2 1 1 | 3 2 | 179 | -0.006152 |
| 6 3 1 1 | 3 2 2 1 | 6 2 | 182 | -0.006152 |
| 6 3 1 1 | 2 2 1 2 | 2 4 | 208 | 0.015819 |
| 6 3 1 1 | 3 2 2 2 | 6 4 | 212 | -0.006865 |
| 5 3 2 1 | 2 1 1 1 | 8 1 | 169 | 0.022330 |
| 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | 0.012736 |
| 5 3 2 1 | 6 1 1 1 | 12 1 | 173 | -0.010945 |
| 8 3 3 1 | 1 1 1 2 | 13 3 | 204 | 0.008335 |
| 2 3 5 1 | 1 1 1 2 | 14 3 | 205 | 0.015819 |
| 2 3 5 1 | 2 1 1 2 | 15 3 | 206 | 0.008934 |
| 6 4 1 2 | 3 1 1 1 | 3 5 | 224 | 0.007894 |
| 6 1 1 3 | 1 2 2 1 | 4 7 | 255 | 0.006417 |
| 6 1 1 3 | 1 3 2 1 | 4 8 | 270 | -0.010818 |
| 5 1 2 3 | 2 1 1 1 | 8 6 | 244 | 0.008446 |
| 5 1 2 3 | 5 1 1 1 | 11 6 | 247 | 0.008446 |
| 5 1 2 3 | 1 3 1 1 | 7 8 | 273 | -0.010818 |
| 5 1 2 3 | 2 4 1 1 | 8 9 | 289 | 0.019695 |
| 5 1 2 3 | 3 4 1 1 | 9 9 | 290 | -0.006416 |
| 6 7 1 5 | 2 2 1 1 | 2 12 | 328 | -0.019695 |
| 6 7 1 5 | 3 2 1 1 | 3 12 | 329 | 0.006416 |
| 8 7 3 5 | 1 3 1 1 | 13 13 | 354 | -0.011136 |
| 7 2 1 1 | 1 1 1 1 | 1 1 | 357 | 0.010032 |
| 7 2 1 1 | 2 1 1 1 | 2 1 | 358 | 0.009260 |
| 7 2 1 1 | 3 1 1 1 | 3 1 | 359 | -0.008687 |
| 7 2 1 1 | 1 1 2 1 | 4 1 | 360 | -0.008310 |
| 7 2 1 1 | 2 2 2 1 | 5 2 | 376 | -0.006152 |
| 7 2 1 1 | 1 2 1 2 | 1 4 | 402 | 0.015819 |
| 7 2 1 1 | 1 2 2 2 | 4 4 | 405 | -0.015819 |
| 7 2 1 1 | 3 2 2 2 | 6 4 | 407 | 0.006865 |
| 8 2 2 1 | 1 1 1 1 | 7 1 | 363 | 0.022330 |
| 5 2 3 1 | 3 1 1 1 | 10 1 | 366 | -0.022330 |
| 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | -0.012736 |
| 5 2 3 1 | 5 1 1 1 | 12 1 | 368 | 0.010945 |
| 5 2 3 1 | 1 2 1 1 | 8 2 | 379 | 0.006152 |
| 5 2 3 1 | 6 1 1 2 | 13 3 | 399 | -0.008335 |
| 3 2 5 1 | 1 1 1 2 | 14 3 | 400 | -0.008934 |
| 7 1 1 2 | 3 1 1 1 | 3 5 | 419 | -0.007894 |
| 7 1 1 2 | 2 4 1 1 | 2 8 | 463 | -0.006417 |
| 7 1 1 2 | 1 5 2 1 | 4 9 | 480 | -0.010818 |
| 8 1 2 2 | 1 5 1 1 | 7 9 | 483 | 0.010818 |
| 5 1 3 2 | 1 3 1 1 | 8 7 | 454 | 0.008446 |
| 5 1 3 2 | 4 3 1 1 | 11 7 | 457 | -0.008446 |
| 3 1 5 2 | 1 2 1 1 | 14 6 | 445 | 0.019695 |
| 3 1 5 2 | 2 2 1 1 | 15 6 | 446 | -0.006416 |
| 7 4 1 3 | 3 1 2 1 | 6 10 | 497 | 0.019695 |
| 8 4 2 3 | 1 1 1 1 | 7 10 | 498 | -0.006416 |
| 5 6 3 5 | 6 3 1 1 | 13 13 | 549 | 0.011136 |
| 8 1 1 1 | 1 1 1 2 | 1 6 | 597 | -0.022834 |
| 8 1 1 1 | 1 2 1 2 | 1 7 | 606 | -0.018040 |
| 8 1 1 1 | 1 4 1 2 | 1 9 | 624 | 0.017283 |
| 7 1 2 1 | 1 1 1 2 | 3 6 | 599 | 0.010272 |
| 7 1 2 1 | 2 1 1 2 | 4 6 | 600 | -0.007388 |
| 7 1 2 1 | 1 2 1 2 | 3 7 | 608 | 0.010811 |
| 7 1 2 1 | 2 2 1 2 | 4 7 | 609 | 0.013322 |
| 7 1 2 1 | 1 3 1 2 | 3 8 | 617 | -0.008237 |
| 7 1 2 1 | 2 3 1 2 | 4 8 | 618 | 0.015604 |
| 7 1 2 1 | 1 4 1 2 | 3 9 | 626 | -0.013432 |
| 7 1 2 1 | 2 4 1 2 | 4 9 | 627 | 0.010520 |
| 6 1 3 1 | 1 5 1 1 | 6 5 | 593 | 0.005952 |
| 6 1 3 1 | 2 5 1 1 | 7 5 | 594 | 0.013332 |
| 6 1 3 1 | 1 1 1 2 | 6 6 | 602 | 0.026002 |
| 6 1 3 1 | 2 1 1 2 | 7 6 | 603 | 0.015803 |
| 6 1 3 1 | 3 1 1 2 | 8 6 | 604 | 0.018584 |
| 6 1 3 1 | 3 3 1 2 | 8 8 | 622 | 0.014356 |
| 4 1 5 1 | 1 1 1 2 | 9 6 | 605 | 0.009062 |
| 7 2 2 2 | 1 2 1 1 | 3 12 | 653 | -0.005952 |
| 7 2 2 2 | 2 2 1 1 | 4 12 | 654 | 0.013332 |
| 6 2 3 2 | 2 2 1 1 | 7 12 | 657 | 0.022834 |
| 4 2 5 2 | 1 2 1 1 | 9 12 | 659 | 0.010272 |
| 8 3 1 3 | 1 1 1 1 | 1 13 | 660 | 0.007388 |
| 8 3 1 3 | 1 2 1 1 | 1 14 | 669 | 0.013322 |
| 7 3 2 3 | 1 1 1 1 | 3 13 | 662 | -0.018584 |
| 7 3 2 3 | 2 1 1 1 | 4 13 | 663 | -0.009062 |
| 7 3 2 3 | 3 1 1 1 | 5 13 | 664 | -0.026002 |
| 6 3 3 3 | 1 1 1 1 | 6 13 | 665 | -0.015803 |
| 6 3 3 3 | 2 1 1 1 | 7 13 | 666 | 0.018040 |
| 4 3 5 3 | 1 1 1 1 | 9 13 | 668 | -0.010811 |
| 4 3 5 3 | 1 2 1 1 | 9 14 | 677 | 0.008237 |
| 8 5 1 5 | 1 1 1 1 | 1 15 | 678 | -0.015604 |
| 8 5 1 5 | 1 2 1 1 | 1 16 | 687 | -0.010520 |
| 7 5 2 5 | 3 1 1 1 | 5 15 | 682 | -0.017283 |
| 6 5 3 5 | 2 1 1 1 | 7 15 | 684 | -0.014356 |
| 4 5 5 5 | 1 1 1 1 | 9 15 | 686 | 0.013432 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.197852
Printed all double excitations greater than 0.005846
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1471
Converging for 3 roots.
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CC3 excitation energies with Omega= 1.115081
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6575948299 17.8940655707
2 0.6860345307 18.6679491951
3 1.0430099510 28.3817445122
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -107.973588566087358
@@ 8 2 -107.945148865318444
@@ 8 3 -107.588173444953995
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.8941 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4104 %
Double Excitation Contribution (+/-): 0.1131 % / 0.4766 %
||T1||/||T2|| : 12.9846
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 | | 0.692057 |
| 7 2 | 1 1 | 3 | | 0.692057 |
+-----------------------------------------------------------------------------+
| 1 4 5 1 | 4 1 1 2 | 22 2 | (-) 45 | 0.003413 |
| 5 3 1 2 | 1 1 1 1 | 1 3 | (-) 47 | 0.003413 |
| 5 3 1 2 | 6 1 1 1 | 6 3 | (-) 52 | -0.003262 |
| 5 3 1 2 | 1 1 2 1 | 7 3 | (-) 53 | 0.003199 |
| 5 3 1 2 | 2 1 2 1 | 8 3 | (-) 54 | -0.003262 |
| 5 3 1 2 | 3 1 2 1 | 9 3 | (-) 55 | 0.003199 |
| 7 3 3 2 | 1 2 1 1 | 16 4 | (+) 85 | -0.004685 |
| 1 3 5 2 | 1 2 1 1 | 19 4 | (-) 88 | -0.005027 |
| 1 3 5 2 | 2 2 1 1 | 20 4 | (-) 89 | 0.003332 |
| 1 3 5 2 | 3 2 1 1 | 21 4 | (-) 90 | -0.006735 |
| 5 2 1 3 | 3 1 1 1 | 3 5 | (-) 95 | 0.003967 |
| 5 2 1 3 | 4 1 1 1 | 4 5 | (-) 96 | -0.004929 |
| 5 2 1 3 | 5 1 1 1 | 5 5 | (-) 97 | 0.005032 |
| 5 2 1 3 | 1 2 1 1 | 1 6 | (+) 116 | 0.003473 |
| 5 2 1 3 | 1 2 1 1 | 1 6 | (-) 116 | 0.005032 |
| 5 2 1 3 | 3 2 1 1 | 3 6 | (-) 118 | 0.003967 |
| 6 2 2 3 | 2 1 1 1 | 14 5 | (+) 106 | -0.004685 |
| 6 2 2 3 | 2 2 1 1 | 14 6 | (-) 129 | 0.003207 |
| 7 2 3 3 | 1 1 1 1 | 16 5 | (+) 108 | 0.008536 |
| 7 2 3 3 | 1 1 1 1 | 16 5 | (-) 108 | 0.003332 |
| 7 2 3 3 | 2 1 1 1 | 17 5 | (+) 109 | -0.003435 |
| 7 2 3 3 | 2 1 1 1 | 17 5 | (-) 109 | -0.006735 |
| 7 2 3 3 | 1 2 1 1 | 16 6 | (-) 131 | 0.003207 |
| 1 2 5 3 | 1 1 1 1 | 19 5 | (-) 111 | -0.005027 |
| 1 2 5 3 | 5 1 1 1 | 23 5 | (+) 115 | 0.004110 |
| 1 2 5 3 | 5 1 1 1 | 23 5 | (-) 115 | -0.004929 |
| 1 2 5 3 | 3 2 1 1 | 21 6 | (-) 136 | -0.003727 |
| 1 2 5 3 | 4 2 1 1 | 22 6 | (-) 137 | 0.004768 |
| 1 2 5 3 | 5 2 1 1 | 23 6 | (-) 138 | -0.003727 |
| 5 8 1 5 | 1 1 1 1 | 1 7 | (-) 139 | 0.004768 |
| 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 162 | 0.005060 |
| 6 3 1 1 | 2 1 1 1 | 2 1 | (-) 163 | 0.004576 |
| 6 3 1 1 | 3 1 1 1 | 3 1 | (-) 164 | -0.004320 |
| 6 3 1 1 | 1 1 2 1 | 4 1 | (-) 165 | -0.004305 |
| 6 3 1 1 | 2 1 2 1 | 5 1 | (-) 166 | -0.011523 |
| 6 3 1 1 | 3 1 2 1 | 6 1 | (-) 167 | -0.003100 |
| 6 3 1 1 | 3 2 1 1 | 3 2 | (-) 179 | 0.003437 |
| 6 3 1 1 | 3 2 2 2 | 6 4 | (-) 212 | 0.003358 |
| 5 3 2 1 | 2 1 1 1 | 8 1 | (-) 169 | -0.006696 |
| 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | -0.006522 |
| 5 3 2 1 | 6 1 1 1 | 12 1 | (-) 173 | 0.005378 |
| 5 3 2 1 | 4 1 1 2 | 10 3 | (+) 201 | -0.003333 |
| 5 3 2 1 | 5 1 1 2 | 11 3 | (+) 202 | -0.003476 |
| 8 3 3 1 | 1 1 1 2 | 13 3 | (-) 204 | -0.004190 |
| 2 3 5 1 | 1 1 1 2 | 14 3 | (-) 205 | -0.007983 |
| 2 3 5 1 | 2 1 1 2 | 15 3 | (-) 206 | -0.004662 |
| 6 4 1 2 | 3 1 1 1 | 3 5 | (-) 224 | -0.003417 |
| 6 1 1 3 | 1 2 2 1 | 4 7 | (-) 255 | 0.003142 |
| 6 1 1 3 | 2 2 2 1 | 5 7 | (+) 256 | -0.003440 |
| 6 1 1 3 | 3 3 1 1 | 3 8 | (+) 269 | 0.003565 |
| 6 1 1 3 | 2 4 1 1 | 2 9 | (-) 283 | 0.003907 |
| 5 1 2 3 | 5 1 1 1 | 11 6 | (-) 247 | 0.004289 |
| 5 1 2 3 | 1 3 1 1 | 7 8 | (-) 273 | -0.005476 |
| 5 1 2 3 | 4 3 1 1 | 10 8 | (+) 276 | 0.003978 |
| 5 1 2 3 | 4 3 1 1 | 10 8 | (-) 276 | -0.006959 |
| 5 1 2 3 | 2 4 1 1 | 8 9 | (+) 289 | -0.003366 |
| 8 1 3 3 | 1 2 1 1 | 13 7 | (+) 264 | 0.004034 |
| 2 1 5 3 | 1 1 1 1 | 14 6 | (+) 250 | -0.006651 |
| 2 1 5 3 | 1 1 1 1 | 14 6 | (-) 250 | 0.010297 |
| 2 1 5 3 | 2 1 1 1 | 15 6 | (+) 251 | -0.004093 |
| 2 1 5 3 | 2 1 1 1 | 15 6 | (-) 251 | -0.005395 |
| 6 7 1 5 | 2 2 1 1 | 2 12 | (-) 328 | 0.009607 |
| 6 7 1 5 | 3 2 1 1 | 3 12 | (-) 329 | -0.003172 |
| 5 7 2 5 | 3 3 1 1 | 9 13 | (+) 350 | -0.003245 |
| 8 7 3 5 | 1 3 1 1 | 13 13 | (-) 354 | 0.005247 |
| 2 7 5 5 | 1 1 1 1 | 14 11 | (-) 325 | 0.003455 |
| 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 357 | 0.005060 |
| 7 2 1 1 | 2 1 1 1 | 2 1 | (-) 358 | 0.004576 |
| 7 2 1 1 | 3 1 1 1 | 3 1 | (-) 359 | -0.004320 |
| 7 2 1 1 | 1 1 2 1 | 4 1 | (-) 360 | -0.004305 |
| 7 2 1 1 | 2 1 2 1 | 5 1 | (-) 361 | -0.003100 |
| 7 2 1 1 | 1 2 2 2 | 4 4 | (-) 405 | -0.007983 |
| 7 2 1 1 | 3 2 2 2 | 6 4 | (-) 407 | 0.003358 |
| 8 2 2 1 | 1 1 1 1 | 7 1 | (-) 363 | 0.006696 |
| 5 2 3 1 | 3 1 1 1 | 10 1 | (-) 366 | -0.011523 |
| 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | -0.006522 |
| 5 2 3 1 | 5 1 1 1 | 12 1 | (-) 368 | 0.005378 |
| 5 2 3 1 | 1 2 1 1 | 8 2 | (-) 379 | 0.003437 |
| 5 2 3 1 | 3 1 1 2 | 10 3 | (+) 396 | -0.003333 |
| 5 2 3 1 | 4 1 1 2 | 11 3 | (+) 397 | -0.003476 |
| 5 2 3 1 | 6 1 1 2 | 13 3 | (-) 399 | -0.004190 |
| 3 2 5 1 | 1 1 1 2 | 14 3 | (-) 400 | -0.004662 |
| 7 1 1 2 | 3 1 1 1 | 3 5 | (-) 419 | -0.003417 |
| 7 1 1 2 | 2 4 1 1 | 2 8 | (-) 463 | 0.003142 |
| 7 1 1 2 | 3 4 1 1 | 3 8 | (+) 464 | -0.003440 |
| 7 1 1 2 | 1 5 1 1 | 1 9 | (+) 477 | 0.003565 |
| 7 1 1 2 | 1 5 2 1 | 4 9 | (-) 480 | 0.005476 |
| 5 1 3 2 | 3 2 1 1 | 10 6 | (-) 441 | -0.003455 |
| 5 1 3 2 | 1 3 1 1 | 8 7 | (-) 454 | -0.004289 |
| 5 1 3 2 | 5 3 1 1 | 12 7 | (+) 458 | -0.006651 |
| 5 1 3 2 | 5 3 1 1 | 12 7 | (-) 458 | 0.010297 |
| 5 1 3 2 | 6 3 1 1 | 13 7 | (+) 459 | -0.004093 |
| 5 1 3 2 | 6 3 1 1 | 13 7 | (-) 459 | -0.005395 |
| 5 1 3 2 | 4 4 1 1 | 11 8 | (+) 472 | 0.004034 |
| 5 1 3 2 | 1 5 1 1 | 8 9 | (+) 484 | 0.003978 |
| 5 1 3 2 | 1 5 1 1 | 8 9 | (-) 484 | -0.006959 |
| 3 1 5 2 | 1 2 1 1 | 14 6 | (-) 445 | 0.009607 |
| 3 1 5 2 | 2 2 1 1 | 15 6 | (-) 446 | -0.003172 |
| 7 4 1 3 | 2 1 2 1 | 5 10 | (-) 496 | -0.003907 |
| 7 4 1 3 | 3 1 2 1 | 6 10 | (+) 497 | 0.003366 |
| 5 6 3 5 | 1 3 1 1 | 8 13 | (+) 544 | -0.003245 |
| 5 6 3 5 | 6 3 1 1 | 13 13 | (-) 549 | 0.005247 |
| 8 1 1 1 | 1 1 1 2 | 1 6 | (+) 597 | 0.006474 |
| 8 1 1 1 | 1 1 1 2 | 1 6 | (-) 597 | -0.011063 |
| 8 1 1 1 | 1 2 1 2 | 1 7 | (-) 606 | -0.008589 |
| 8 1 1 1 | 1 4 1 2 | 1 9 | (-) 624 | 0.008657 |
| 7 1 2 1 | 3 5 1 1 | 5 5 | (+) 592 | -0.004758 |
| 7 1 2 1 | 1 1 1 2 | 3 6 | (+) 599 | 0.003137 |
| 7 1 2 1 | 1 1 1 2 | 3 6 | (-) 599 | 0.005150 |
| 7 1 2 1 | 2 1 1 2 | 4 6 | (-) 600 | -0.003627 |
| 7 1 2 1 | 1 2 1 2 | 3 7 | (-) 608 | 0.005425 |
| 7 1 2 1 | 2 2 1 2 | 4 7 | (-) 609 | 0.006666 |
| 7 1 2 1 | 1 3 1 2 | 3 8 | (+) 617 | 0.003930 |
| 7 1 2 1 | 1 3 1 2 | 3 8 | (-) 617 | -0.004157 |
| 7 1 2 1 | 2 3 1 2 | 4 8 | (+) 618 | -0.004989 |
| 7 1 2 1 | 2 3 1 2 | 4 8 | (-) 618 | 0.007985 |
| 7 1 2 1 | 1 4 1 2 | 3 9 | (-) 626 | -0.006747 |
| 7 1 2 1 | 2 4 1 2 | 4 9 | (-) 627 | 0.005485 |
| 6 1 3 1 | 2 5 1 1 | 7 5 | (+) 594 | 0.004627 |
| 6 1 3 1 | 2 5 1 1 | 7 5 | (-) 594 | 0.006914 |
| 6 1 3 1 | 1 1 1 2 | 6 6 | (-) 602 | 0.013361 |
| 6 1 3 1 | 2 1 1 2 | 7 6 | (-) 603 | 0.005872 |
| 6 1 3 1 | 3 1 1 2 | 8 6 | (-) 604 | 0.009141 |
| 6 1 3 1 | 3 3 1 2 | 8 8 | (-) 622 | 0.004842 |
| 4 1 5 1 | 1 1 1 2 | 9 6 | (-) 605 | 0.004424 |
| 8 2 1 2 | 1 2 2 1 | 2 12 | (+) 652 | -0.004758 |
| 7 2 2 2 | 2 2 1 1 | 4 12 | (+) 654 | -0.004627 |
| 7 2 2 2 | 2 2 1 1 | 4 12 | (-) 654 | -0.006914 |
| 6 2 3 2 | 2 2 1 1 | 7 12 | (+) 657 | 0.006474 |
| 6 2 3 2 | 2 2 1 1 | 7 12 | (-) 657 | -0.011063 |
| 4 2 5 2 | 1 2 1 1 | 9 12 | (+) 659 | -0.003137 |
| 4 2 5 2 | 1 2 1 1 | 9 12 | (-) 659 | -0.005150 |
| 8 3 1 3 | 1 1 1 1 | 1 13 | (-) 660 | -0.003627 |
| 8 3 1 3 | 1 2 1 1 | 1 14 | (-) 669 | -0.006666 |
| 7 3 2 3 | 1 1 1 1 | 3 13 | (+) 662 | -0.008536 |
| 7 3 2 3 | 1 1 1 1 | 3 13 | (-) 662 | 0.009141 |
| 7 3 2 3 | 2 1 1 1 | 4 13 | (+) 663 | 0.003435 |
| 7 3 2 3 | 2 1 1 1 | 4 13 | (-) 663 | 0.004424 |
| 7 3 2 3 | 3 1 1 1 | 5 13 | (-) 664 | 0.013361 |
| 6 3 3 3 | 1 1 1 1 | 6 13 | (-) 665 | 0.005872 |
| 6 3 3 3 | 2 1 1 1 | 7 13 | (-) 666 | -0.008589 |
| 4 3 5 3 | 1 1 1 1 | 9 13 | (-) 668 | 0.005425 |
| 4 3 5 3 | 1 2 1 1 | 9 14 | (+) 677 | 0.003930 |
| 4 3 5 3 | 1 2 1 1 | 9 14 | (-) 677 | -0.004157 |
| 8 5 1 5 | 1 1 1 1 | 1 15 | (+) 678 | -0.004989 |
| 8 5 1 5 | 1 1 1 1 | 1 15 | (-) 678 | 0.007985 |
| 8 5 1 5 | 1 2 1 1 | 1 16 | (-) 687 | 0.005485 |
| 7 5 2 5 | 3 1 1 1 | 5 15 | (+) 682 | -0.004110 |
| 7 5 2 5 | 3 1 1 1 | 5 15 | (-) 682 | 0.008657 |
| 6 5 3 5 | 1 1 1 1 | 6 15 | (+) 683 | -0.003473 |
| 6 5 3 5 | 2 1 1 1 | 7 15 | (-) 684 | 0.004842 |
| 4 5 5 5 | 1 1 1 1 | 9 15 | (-) 686 | -0.006747 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9812
Printed all single excitations greater than 0.199410
Printed all double excitations greater than 0.003071
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.6679 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8790 %
Double Excitation Contribution (+/-): 0.1440 % / 0.9771 %
||T1||/||T2|| : 9.3916
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 | | -0.693513 |
| 7 2 | 1 1 | 3 | | 0.693513 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | 0.042129 |
| 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | -0.042129 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9826
Printed all single excitations greater than 0.198876
Printed all double excitations greater than 0.021176
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.3817 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.4582 %
Double Excitation Contribution (+/-): 0.5265 % / 98.0153 %
||T1||/||T2|| : 0.1216
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 5 | 1 1 | 9 | | 0.088076 |
| 8 1 | 1 2 | 2 | | -0.082318 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | -0.680090 |
| 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | -0.680090 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9693
Printed all single excitations greater than 0.024151
Printed all double excitations greater than 0.198536
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= 1.043010
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.657650 17.895560
2 0.686171 18.671673
3 1.044372 28.418797
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= 1.044372
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.657649 17.895546
2 0.686170 18.671638
3 1.044347 28.418126
Converged root to diff. 0.000025 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -107.586836459804516
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.8955 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4114 %
Double Excitation Contribution (+/-): 0.1128 % / 0.4758 %
||T1||/||T2|| : 12.9955
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 | | 0.692063 |
| 7 2 | 1 1 | 3 | | 0.692063 |
+-----------------------------------------------------------------------------+
| 1 4 5 1 | 4 1 1 2 | 22 2 | (-) 45 | 0.003411 |
| 5 3 1 2 | 1 1 1 1 | 1 3 | (-) 47 | 0.003411 |
| 5 3 1 2 | 6 1 1 1 | 6 3 | (-) 52 | -0.003262 |
| 5 3 1 2 | 1 1 2 1 | 7 3 | (-) 53 | 0.003199 |
| 5 3 1 2 | 2 1 2 1 | 8 3 | (-) 54 | -0.003262 |
| 5 3 1 2 | 3 1 2 1 | 9 3 | (-) 55 | 0.003199 |
| 7 3 3 2 | 1 2 1 1 | 16 4 | (+) 85 | -0.004682 |
| 1 3 5 2 | 1 2 1 1 | 19 4 | (-) 88 | -0.005026 |
| 1 3 5 2 | 2 2 1 1 | 20 4 | (-) 89 | 0.003332 |
| 1 3 5 2 | 3 2 1 1 | 21 4 | (-) 90 | -0.006733 |
| 5 2 1 3 | 3 1 1 1 | 3 5 | (-) 95 | 0.003968 |
| 5 2 1 3 | 4 1 1 1 | 4 5 | (-) 96 | -0.004926 |
| 5 2 1 3 | 5 1 1 1 | 5 5 | (-) 97 | 0.005032 |
| 5 2 1 3 | 1 2 1 1 | 1 6 | (+) 116 | 0.003473 |
| 5 2 1 3 | 1 2 1 1 | 1 6 | (-) 116 | 0.005032 |
| 5 2 1 3 | 3 2 1 1 | 3 6 | (-) 118 | 0.003968 |
| 6 2 2 3 | 2 1 1 1 | 14 5 | (+) 106 | -0.004682 |
| 6 2 2 3 | 2 2 1 1 | 14 6 | (-) 129 | 0.003205 |
| 7 2 3 3 | 1 1 1 1 | 16 5 | (+) 108 | 0.008517 |
| 7 2 3 3 | 1 1 1 1 | 16 5 | (-) 108 | 0.003332 |
| 7 2 3 3 | 2 1 1 1 | 17 5 | (+) 109 | -0.003432 |
| 7 2 3 3 | 2 1 1 1 | 17 5 | (-) 109 | -0.006733 |
| 7 2 3 3 | 1 2 1 1 | 16 6 | (-) 131 | 0.003205 |
| 1 2 5 3 | 1 1 1 1 | 19 5 | (-) 111 | -0.005026 |
| 1 2 5 3 | 5 1 1 1 | 23 5 | (+) 115 | 0.004104 |
| 1 2 5 3 | 5 1 1 1 | 23 5 | (-) 115 | -0.004926 |
| 1 2 5 3 | 3 2 1 1 | 21 6 | (-) 136 | -0.003727 |
| 1 2 5 3 | 4 2 1 1 | 22 6 | (-) 137 | 0.004768 |
| 1 2 5 3 | 5 2 1 1 | 23 6 | (-) 138 | -0.003727 |
| 5 8 1 5 | 1 1 1 1 | 1 7 | (-) 139 | 0.004768 |
| 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 162 | 0.005056 |
| 6 3 1 1 | 2 1 1 1 | 2 1 | (-) 163 | 0.004575 |
| 6 3 1 1 | 3 1 1 1 | 3 1 | (-) 164 | -0.004313 |
| 6 3 1 1 | 1 1 2 1 | 4 1 | (-) 165 | -0.004305 |
| 6 3 1 1 | 2 1 2 1 | 5 1 | (-) 166 | -0.011518 |
| 6 3 1 1 | 3 1 2 1 | 6 1 | (-) 167 | -0.003097 |
| 6 3 1 1 | 3 2 1 1 | 3 2 | (-) 179 | 0.003437 |
| 6 3 1 1 | 3 2 2 2 | 6 4 | (-) 212 | 0.003353 |
| 5 3 2 1 | 2 1 1 1 | 8 1 | (-) 169 | -0.006692 |
| 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | -0.006514 |
| 5 3 2 1 | 6 1 1 1 | 12 1 | (-) 173 | 0.005375 |
| 5 3 2 1 | 4 1 1 2 | 10 3 | (+) 201 | -0.003330 |
| 5 3 2 1 | 5 1 1 2 | 11 3 | (+) 202 | -0.003475 |
| 8 3 3 1 | 1 1 1 2 | 13 3 | (-) 204 | -0.004190 |
| 2 3 5 1 | 1 1 1 2 | 14 3 | (-) 205 | -0.007980 |
| 2 3 5 1 | 2 1 1 2 | 15 3 | (-) 206 | -0.004658 |
| 6 4 1 2 | 3 1 1 1 | 3 5 | (-) 224 | -0.003412 |
| 6 1 1 3 | 1 2 2 1 | 4 7 | (-) 255 | 0.003141 |
| 6 1 1 3 | 2 2 2 1 | 5 7 | (+) 256 | -0.003440 |
| 6 1 1 3 | 3 3 1 1 | 3 8 | (+) 269 | 0.003565 |
| 6 1 1 3 | 2 4 1 1 | 2 9 | (-) 283 | 0.003906 |
| 5 1 2 3 | 5 1 1 1 | 11 6 | (-) 247 | 0.004287 |
| 5 1 2 3 | 1 3 1 1 | 7 8 | (-) 273 | -0.005475 |
| 5 1 2 3 | 4 3 1 1 | 10 8 | (+) 276 | 0.003976 |
| 5 1 2 3 | 4 3 1 1 | 10 8 | (-) 276 | -0.006957 |
| 5 1 2 3 | 2 4 1 1 | 8 9 | (+) 289 | -0.003365 |
| 8 1 3 3 | 1 2 1 1 | 13 7 | (+) 264 | 0.004032 |
| 2 1 5 3 | 1 1 1 1 | 14 6 | (+) 250 | -0.006633 |
| 2 1 5 3 | 1 1 1 1 | 14 6 | (-) 250 | 0.010283 |
| 2 1 5 3 | 2 1 1 1 | 15 6 | (+) 251 | -0.004088 |
| 2 1 5 3 | 2 1 1 1 | 15 6 | (-) 251 | -0.005392 |
| 6 7 1 5 | 2 2 1 1 | 2 12 | (-) 328 | 0.009604 |
| 6 7 1 5 | 3 2 1 1 | 3 12 | (-) 329 | -0.003172 |
| 5 7 2 5 | 3 3 1 1 | 9 13 | (+) 350 | -0.003245 |
| 8 7 3 5 | 1 3 1 1 | 13 13 | (-) 354 | 0.005247 |
| 2 7 5 5 | 1 1 1 1 | 14 11 | (-) 325 | 0.003454 |
| 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 357 | 0.005056 |
| 7 2 1 1 | 2 1 1 1 | 2 1 | (-) 358 | 0.004575 |
| 7 2 1 1 | 3 1 1 1 | 3 1 | (-) 359 | -0.004313 |
| 7 2 1 1 | 1 1 2 1 | 4 1 | (-) 360 | -0.004305 |
| 7 2 1 1 | 2 1 2 1 | 5 1 | (-) 361 | -0.003097 |
| 7 2 1 1 | 1 2 2 2 | 4 4 | (-) 405 | -0.007980 |
| 7 2 1 1 | 3 2 2 2 | 6 4 | (-) 407 | 0.003353 |
| 8 2 2 1 | 1 1 1 1 | 7 1 | (-) 363 | 0.006692 |
| 5 2 3 1 | 3 1 1 1 | 10 1 | (-) 366 | -0.011518 |
| 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | -0.006514 |
| 5 2 3 1 | 5 1 1 1 | 12 1 | (-) 368 | 0.005375 |
| 5 2 3 1 | 1 2 1 1 | 8 2 | (-) 379 | 0.003437 |
| 5 2 3 1 | 3 1 1 2 | 10 3 | (+) 396 | -0.003330 |
| 5 2 3 1 | 4 1 1 2 | 11 3 | (+) 397 | -0.003475 |
| 5 2 3 1 | 6 1 1 2 | 13 3 | (-) 399 | -0.004190 |
| 3 2 5 1 | 1 1 1 2 | 14 3 | (-) 400 | -0.004658 |
| 7 1 1 2 | 3 1 1 1 | 3 5 | (-) 419 | -0.003412 |
| 7 1 1 2 | 2 4 1 1 | 2 8 | (-) 463 | 0.003141 |
| 7 1 1 2 | 3 4 1 1 | 3 8 | (+) 464 | -0.003440 |
| 7 1 1 2 | 1 5 1 1 | 1 9 | (+) 477 | 0.003565 |
| 7 1 1 2 | 1 5 2 1 | 4 9 | (-) 480 | 0.005475 |
| 5 1 3 2 | 3 2 1 1 | 10 6 | (-) 441 | -0.003454 |
| 5 1 3 2 | 1 3 1 1 | 8 7 | (-) 454 | -0.004287 |
| 5 1 3 2 | 5 3 1 1 | 12 7 | (+) 458 | -0.006633 |
| 5 1 3 2 | 5 3 1 1 | 12 7 | (-) 458 | 0.010283 |
| 5 1 3 2 | 6 3 1 1 | 13 7 | (+) 459 | -0.004088 |
| 5 1 3 2 | 6 3 1 1 | 13 7 | (-) 459 | -0.005392 |
| 5 1 3 2 | 4 4 1 1 | 11 8 | (+) 472 | 0.004032 |
| 5 1 3 2 | 1 5 1 1 | 8 9 | (+) 484 | 0.003976 |
| 5 1 3 2 | 1 5 1 1 | 8 9 | (-) 484 | -0.006957 |
| 3 1 5 2 | 1 2 1 1 | 14 6 | (-) 445 | 0.009604 |
| 3 1 5 2 | 2 2 1 1 | 15 6 | (-) 446 | -0.003172 |
| 7 4 1 3 | 2 1 2 1 | 5 10 | (-) 496 | -0.003906 |
| 7 4 1 3 | 3 1 2 1 | 6 10 | (+) 497 | 0.003365 |
| 5 6 3 5 | 1 3 1 1 | 8 13 | (+) 544 | -0.003245 |
| 5 6 3 5 | 6 3 1 1 | 13 13 | (-) 549 | 0.005247 |
| 8 1 1 1 | 1 1 1 2 | 1 6 | (+) 597 | 0.006455 |
| 8 1 1 1 | 1 1 1 2 | 1 6 | (-) 597 | -0.011042 |
| 8 1 1 1 | 1 2 1 2 | 1 7 | (-) 606 | -0.008575 |
| 8 1 1 1 | 1 4 1 2 | 1 9 | (-) 624 | 0.008649 |
| 7 1 2 1 | 3 5 1 1 | 5 5 | (+) 592 | -0.004750 |
| 7 1 2 1 | 1 1 1 2 | 3 6 | (+) 599 | 0.003137 |
| 7 1 2 1 | 1 1 1 2 | 3 6 | (-) 599 | 0.005148 |
| 7 1 2 1 | 2 1 1 2 | 4 6 | (-) 600 | -0.003627 |
| 7 1 2 1 | 1 2 1 2 | 3 7 | (-) 608 | 0.005423 |
| 7 1 2 1 | 2 2 1 2 | 4 7 | (-) 609 | 0.006664 |
| 7 1 2 1 | 1 3 1 2 | 3 8 | (+) 617 | 0.003924 |
| 7 1 2 1 | 1 3 1 2 | 3 8 | (-) 617 | -0.004150 |
| 7 1 2 1 | 2 3 1 2 | 4 8 | (+) 618 | -0.004985 |
| 7 1 2 1 | 2 3 1 2 | 4 8 | (-) 618 | 0.007979 |
| 7 1 2 1 | 1 4 1 2 | 3 9 | (-) 626 | -0.006739 |
| 7 1 2 1 | 2 4 1 2 | 4 9 | (-) 627 | 0.005482 |
| 6 1 3 1 | 2 5 1 1 | 7 5 | (+) 594 | 0.004626 |
| 6 1 3 1 | 2 5 1 1 | 7 5 | (-) 594 | 0.006911 |
| 6 1 3 1 | 1 1 1 2 | 6 6 | (-) 602 | 0.013337 |
| 6 1 3 1 | 2 1 1 2 | 7 6 | (-) 603 | 0.005873 |
| 6 1 3 1 | 3 1 1 2 | 8 6 | (-) 604 | 0.009121 |
| 6 1 3 1 | 3 3 1 2 | 8 8 | (-) 622 | 0.004835 |
| 4 1 5 1 | 1 1 1 2 | 9 6 | (-) 605 | 0.004425 |
| 8 2 1 2 | 1 2 2 1 | 2 12 | (+) 652 | -0.004750 |
| 7 2 2 2 | 2 2 1 1 | 4 12 | (+) 654 | -0.004626 |
| 7 2 2 2 | 2 2 1 1 | 4 12 | (-) 654 | -0.006911 |
| 6 2 3 2 | 2 2 1 1 | 7 12 | (+) 657 | 0.006455 |
| 6 2 3 2 | 2 2 1 1 | 7 12 | (-) 657 | -0.011042 |
| 4 2 5 2 | 1 2 1 1 | 9 12 | (+) 659 | -0.003137 |
| 4 2 5 2 | 1 2 1 1 | 9 12 | (-) 659 | -0.005148 |
| 8 3 1 3 | 1 1 1 1 | 1 13 | (-) 660 | -0.003627 |
| 8 3 1 3 | 1 2 1 1 | 1 14 | (-) 669 | -0.006664 |
| 7 3 2 3 | 1 1 1 1 | 3 13 | (+) 662 | -0.008517 |
| 7 3 2 3 | 1 1 1 1 | 3 13 | (-) 662 | 0.009121 |
| 7 3 2 3 | 2 1 1 1 | 4 13 | (+) 663 | 0.003432 |
| 7 3 2 3 | 2 1 1 1 | 4 13 | (-) 663 | 0.004425 |
| 7 3 2 3 | 3 1 1 1 | 5 13 | (-) 664 | 0.013337 |
| 6 3 3 3 | 1 1 1 1 | 6 13 | (-) 665 | 0.005873 |
| 6 3 3 3 | 2 1 1 1 | 7 13 | (-) 666 | -0.008575 |
| 4 3 5 3 | 1 1 1 1 | 9 13 | (-) 668 | 0.005423 |
| 4 3 5 3 | 1 2 1 1 | 9 14 | (+) 677 | 0.003924 |
| 4 3 5 3 | 1 2 1 1 | 9 14 | (-) 677 | -0.004150 |
| 8 5 1 5 | 1 1 1 1 | 1 15 | (+) 678 | -0.004985 |
| 8 5 1 5 | 1 1 1 1 | 1 15 | (-) 678 | 0.007979 |
| 8 5 1 5 | 1 2 1 1 | 1 16 | (-) 687 | 0.005482 |
| 7 5 2 5 | 3 1 1 1 | 5 15 | (+) 682 | -0.004104 |
| 7 5 2 5 | 3 1 1 1 | 5 15 | (-) 682 | 0.008649 |
| 6 5 3 5 | 1 1 1 1 | 6 15 | (+) 683 | -0.003473 |
| 6 5 3 5 | 2 1 1 1 | 7 15 | (-) 684 | 0.004835 |
| 4 5 5 5 | 1 1 1 1 | 9 15 | (-) 686 | -0.006739 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9812
Printed all single excitations greater than 0.199410
Printed all double excitations greater than 0.003069
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.6716 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8839 %
Double Excitation Contribution (+/-): 0.1436 % / 0.9725 %
||T1||/||T2|| : 9.4127
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 | | -0.693530 |
| 7 2 | 1 1 | 3 | | 0.693530 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | 0.041924 |
| 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | -0.041924 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9826
Printed all single excitations greater than 0.198881
Printed all double excitations greater than 0.021129
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.4181 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.4645 %
Double Excitation Contribution (+/-): 0.5254 % / 98.0100 %
||T1||/||T2|| : 0.1219
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 5 | 1 1 | 9 | | 0.088312 |
| 8 1 | 1 2 | 2 | | -0.082442 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | -0.680032 |
| 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | -0.680032 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9693
Printed all single excitations greater than 0.024204
Printed all double excitations greater than 0.198530
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.686170
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.657897 17.902275
2 0.686774 18.688060
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.686774
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.657896 17.902270
2 0.686773 18.688048
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 -107.944410248261406
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.9023 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4160 %
Double Excitation Contribution (+/-): 0.1117 % / 0.4723 %
||T1||/||T2|| : 13.0474
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 | | 0.692074 |
| 7 2 | 1 1 | 3 | | 0.692074 |
+-----------------------------------------------------------------------------+
| 1 4 5 1 | 4 1 1 2 | 22 2 | (-) 45 | 0.003402 |
| 5 3 1 2 | 1 1 1 1 | 1 3 | (-) 47 | 0.003402 |
| 5 3 1 2 | 6 1 1 1 | 6 3 | (-) 52 | -0.003259 |
| 5 3 1 2 | 1 1 2 1 | 7 3 | (-) 53 | 0.003200 |
| 5 3 1 2 | 2 1 2 1 | 8 3 | (-) 54 | -0.003259 |
| 5 3 1 2 | 3 1 2 1 | 9 3 | (-) 55 | 0.003200 |
| 7 3 3 2 | 1 2 1 1 | 16 4 | (+) 85 | -0.004676 |
| 1 3 5 2 | 1 2 1 1 | 19 4 | (-) 88 | -0.005029 |
| 1 3 5 2 | 2 2 1 1 | 20 4 | (-) 89 | 0.003329 |
| 1 3 5 2 | 3 2 1 1 | 21 4 | (-) 90 | -0.006729 |
| 5 2 1 3 | 3 1 1 1 | 3 5 | (-) 95 | 0.003971 |
| 5 2 1 3 | 4 1 1 1 | 4 5 | (-) 96 | -0.004917 |
| 5 2 1 3 | 5 1 1 1 | 5 5 | (-) 97 | 0.005031 |
| 5 2 1 3 | 1 2 1 1 | 1 6 | (+) 116 | 0.003474 |
| 5 2 1 3 | 1 2 1 1 | 1 6 | (-) 116 | 0.005031 |
| 5 2 1 3 | 3 2 1 1 | 3 6 | (-) 118 | 0.003971 |
| 6 2 2 3 | 2 1 1 1 | 14 5 | (+) 106 | -0.004676 |
| 6 2 2 3 | 2 2 1 1 | 14 6 | (-) 129 | 0.003193 |
| 7 2 3 3 | 1 1 1 1 | 16 5 | (+) 108 | 0.008427 |
| 7 2 3 3 | 1 1 1 1 | 16 5 | (-) 108 | 0.003329 |
| 7 2 3 3 | 2 1 1 1 | 17 5 | (+) 109 | -0.003415 |
| 7 2 3 3 | 2 1 1 1 | 17 5 | (-) 109 | -0.006729 |
| 7 2 3 3 | 1 2 1 1 | 16 6 | (-) 131 | 0.003193 |
| 1 2 5 3 | 1 1 1 1 | 19 5 | (-) 111 | -0.005029 |
| 1 2 5 3 | 5 1 1 1 | 23 5 | (+) 115 | 0.004082 |
| 1 2 5 3 | 5 1 1 1 | 23 5 | (-) 115 | -0.004917 |
| 1 2 5 3 | 3 2 1 1 | 21 6 | (-) 136 | -0.003722 |
| 1 2 5 3 | 4 2 1 1 | 22 6 | (-) 137 | 0.004770 |
| 1 2 5 3 | 5 2 1 1 | 23 6 | (-) 138 | -0.003722 |
| 5 8 1 5 | 1 1 1 1 | 1 7 | (-) 139 | 0.004770 |
| 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 162 | 0.005048 |
| 6 3 1 1 | 2 1 1 1 | 2 1 | (-) 163 | 0.004569 |
| 6 3 1 1 | 3 1 1 1 | 3 1 | (-) 164 | -0.004283 |
| 6 3 1 1 | 1 1 2 1 | 4 1 | (-) 165 | -0.004304 |
| 6 3 1 1 | 2 1 2 1 | 5 1 | (-) 166 | -0.011498 |
| 6 3 1 1 | 3 1 2 1 | 6 1 | (-) 167 | -0.003080 |
| 6 3 1 1 | 3 2 1 1 | 3 2 | (-) 179 | 0.003433 |
| 6 3 1 1 | 3 2 2 2 | 6 4 | (-) 212 | 0.003322 |
| 5 3 2 1 | 2 1 1 1 | 8 1 | (-) 169 | -0.006680 |
| 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | -0.006476 |
| 5 3 2 1 | 6 1 1 1 | 12 1 | (-) 173 | 0.005360 |
| 5 3 2 1 | 4 1 1 2 | 10 3 | (+) 201 | -0.003315 |
| 5 3 2 1 | 5 1 1 2 | 11 3 | (+) 202 | -0.003473 |
| 8 3 3 1 | 1 1 1 2 | 13 3 | (-) 204 | -0.004188 |
| 2 3 5 1 | 1 1 1 2 | 14 3 | (-) 205 | -0.007965 |
| 2 3 5 1 | 2 1 1 2 | 15 3 | (-) 206 | -0.004634 |
| 6 4 1 2 | 3 1 1 1 | 3 5 | (-) 224 | -0.003380 |
| 6 1 1 3 | 1 2 2 1 | 4 7 | (-) 255 | 0.003132 |
| 6 1 1 3 | 2 2 2 1 | 5 7 | (+) 256 | -0.003443 |
| 6 1 1 3 | 3 3 1 1 | 3 8 | (+) 269 | 0.003564 |
| 6 1 1 3 | 2 4 1 1 | 2 9 | (-) 283 | 0.003906 |
| 5 1 2 3 | 5 1 1 1 | 11 6 | (-) 247 | 0.004280 |
| 5 1 2 3 | 1 3 1 1 | 7 8 | (-) 273 | -0.005471 |
| 5 1 2 3 | 4 3 1 1 | 10 8 | (+) 276 | 0.003969 |
| 5 1 2 3 | 4 3 1 1 | 10 8 | (-) 276 | -0.006940 |
| 5 1 2 3 | 2 4 1 1 | 8 9 | (+) 289 | -0.003360 |
| 8 1 3 3 | 1 2 1 1 | 13 7 | (+) 264 | 0.004028 |
| 2 1 5 3 | 1 1 1 1 | 14 6 | (+) 250 | -0.006545 |
| 2 1 5 3 | 1 1 1 1 | 14 6 | (-) 250 | 0.010203 |
| 2 1 5 3 | 2 1 1 1 | 15 6 | (+) 251 | -0.004063 |
| 2 1 5 3 | 2 1 1 1 | 15 6 | (-) 251 | -0.005375 |
| 6 7 1 5 | 2 2 1 1 | 2 12 | (-) 328 | 0.009589 |
| 6 7 1 5 | 3 2 1 1 | 3 12 | (-) 329 | -0.003167 |
| 5 7 2 5 | 3 3 1 1 | 9 13 | (+) 350 | -0.003245 |
| 8 7 3 5 | 1 3 1 1 | 13 13 | (-) 354 | 0.005244 |
| 2 7 5 5 | 1 1 1 1 | 14 11 | (-) 325 | 0.003452 |
| 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 357 | 0.005048 |
| 7 2 1 1 | 2 1 1 1 | 2 1 | (-) 358 | 0.004569 |
| 7 2 1 1 | 3 1 1 1 | 3 1 | (-) 359 | -0.004283 |
| 7 2 1 1 | 1 1 2 1 | 4 1 | (-) 360 | -0.004304 |
| 7 2 1 1 | 2 1 2 1 | 5 1 | (-) 361 | -0.003080 |
| 7 2 1 1 | 1 2 2 2 | 4 4 | (-) 405 | -0.007965 |
| 7 2 1 1 | 3 2 2 2 | 6 4 | (-) 407 | 0.003322 |
| 8 2 2 1 | 1 1 1 1 | 7 1 | (-) 363 | 0.006680 |
| 5 2 3 1 | 3 1 1 1 | 10 1 | (-) 366 | -0.011498 |
| 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | -0.006476 |
| 5 2 3 1 | 5 1 1 1 | 12 1 | (-) 368 | 0.005360 |
| 5 2 3 1 | 1 2 1 1 | 8 2 | (-) 379 | 0.003433 |
| 5 2 3 1 | 3 1 1 2 | 10 3 | (+) 396 | -0.003315 |
| 5 2 3 1 | 4 1 1 2 | 11 3 | (+) 397 | -0.003473 |
| 5 2 3 1 | 6 1 1 2 | 13 3 | (-) 399 | -0.004188 |
| 3 2 5 1 | 1 1 1 2 | 14 3 | (-) 400 | -0.004634 |
| 7 1 1 2 | 3 1 1 1 | 3 5 | (-) 419 | -0.003380 |
| 7 1 1 2 | 2 4 1 1 | 2 8 | (-) 463 | 0.003132 |
| 7 1 1 2 | 3 4 1 1 | 3 8 | (+) 464 | -0.003443 |
| 7 1 1 2 | 1 5 1 1 | 1 9 | (+) 477 | 0.003564 |
| 7 1 1 2 | 1 5 2 1 | 4 9 | (-) 480 | 0.005471 |
| 5 1 3 2 | 3 2 1 1 | 10 6 | (-) 441 | -0.003452 |
| 5 1 3 2 | 1 3 1 1 | 8 7 | (-) 454 | -0.004280 |
| 5 1 3 2 | 5 3 1 1 | 12 7 | (+) 458 | -0.006545 |
| 5 1 3 2 | 5 3 1 1 | 12 7 | (-) 458 | 0.010203 |
| 5 1 3 2 | 6 3 1 1 | 13 7 | (+) 459 | -0.004063 |
| 5 1 3 2 | 6 3 1 1 | 13 7 | (-) 459 | -0.005375 |
| 5 1 3 2 | 4 4 1 1 | 11 8 | (+) 472 | 0.004028 |
| 5 1 3 2 | 1 5 1 1 | 8 9 | (+) 484 | 0.003969 |
| 5 1 3 2 | 1 5 1 1 | 8 9 | (-) 484 | -0.006940 |
| 3 1 5 2 | 1 2 1 1 | 14 6 | (-) 445 | 0.009589 |
| 3 1 5 2 | 2 2 1 1 | 15 6 | (-) 446 | -0.003167 |
| 7 4 1 3 | 2 1 2 1 | 5 10 | (-) 496 | -0.003906 |
| 7 4 1 3 | 3 1 2 1 | 6 10 | (+) 497 | 0.003360 |
| 5 6 3 5 | 1 3 1 1 | 8 13 | (+) 544 | -0.003245 |
| 5 6 3 5 | 6 3 1 1 | 13 13 | (-) 549 | 0.005244 |
| 8 1 1 1 | 1 1 1 2 | 1 6 | (+) 597 | 0.006353 |
| 8 1 1 1 | 1 1 1 2 | 1 6 | (-) 597 | -0.010916 |
| 8 1 1 1 | 1 2 1 2 | 1 7 | (-) 606 | -0.008489 |
| 8 1 1 1 | 1 4 1 2 | 1 9 | (-) 624 | 0.008619 |
| 7 1 2 1 | 3 5 1 1 | 5 5 | (+) 592 | -0.004720 |
| 7 1 2 1 | 1 1 1 2 | 3 6 | (+) 599 | 0.003136 |
| 7 1 2 1 | 1 1 1 2 | 3 6 | (-) 599 | 0.005133 |
| 7 1 2 1 | 2 1 1 2 | 4 6 | (-) 600 | -0.003628 |
| 7 1 2 1 | 1 2 1 2 | 3 7 | (-) 608 | 0.005414 |
| 7 1 2 1 | 2 2 1 2 | 4 7 | (-) 609 | 0.006653 |
| 7 1 2 1 | 1 3 1 2 | 3 8 | (+) 617 | 0.003906 |
| 7 1 2 1 | 1 3 1 2 | 3 8 | (-) 617 | -0.004133 |
| 7 1 2 1 | 2 3 1 2 | 4 8 | (+) 618 | -0.004966 |
| 7 1 2 1 | 2 3 1 2 | 4 8 | (-) 618 | 0.007956 |
| 7 1 2 1 | 1 4 1 2 | 3 9 | (-) 626 | -0.006709 |
| 7 1 2 1 | 2 4 1 2 | 4 9 | (-) 627 | 0.005477 |
| 6 1 3 1 | 2 5 1 1 | 7 5 | (+) 594 | 0.004622 |
| 6 1 3 1 | 2 5 1 1 | 7 5 | (-) 594 | 0.006897 |
| 6 1 3 1 | 1 1 1 2 | 6 6 | (-) 602 | 0.013224 |
| 6 1 3 1 | 2 1 1 2 | 7 6 | (-) 603 | 0.005880 |
| 6 1 3 1 | 3 1 1 2 | 8 6 | (-) 604 | 0.009021 |
| 6 1 3 1 | 3 3 1 2 | 8 8 | (-) 622 | 0.004816 |
| 4 1 5 1 | 1 1 1 2 | 9 6 | (-) 605 | 0.004434 |
| 8 2 1 2 | 1 2 2 1 | 2 12 | (+) 652 | -0.004720 |
| 7 2 2 2 | 2 2 1 1 | 4 12 | (+) 654 | -0.004622 |
| 7 2 2 2 | 2 2 1 1 | 4 12 | (-) 654 | -0.006897 |
| 6 2 3 2 | 2 2 1 1 | 7 12 | (+) 657 | 0.006353 |
| 6 2 3 2 | 2 2 1 1 | 7 12 | (-) 657 | -0.010916 |
| 4 2 5 2 | 1 2 1 1 | 9 12 | (+) 659 | -0.003136 |
| 4 2 5 2 | 1 2 1 1 | 9 12 | (-) 659 | -0.005133 |
| 8 3 1 3 | 1 1 1 1 | 1 13 | (-) 660 | -0.003628 |
| 8 3 1 3 | 1 2 1 1 | 1 14 | (-) 669 | -0.006653 |
| 7 3 2 3 | 1 1 1 1 | 3 13 | (+) 662 | -0.008427 |
| 7 3 2 3 | 1 1 1 1 | 3 13 | (-) 662 | 0.009021 |
| 7 3 2 3 | 2 1 1 1 | 4 13 | (+) 663 | 0.003415 |
| 7 3 2 3 | 2 1 1 1 | 4 13 | (-) 663 | 0.004434 |
| 7 3 2 3 | 3 1 1 1 | 5 13 | (-) 664 | 0.013224 |
| 6 3 3 3 | 1 1 1 1 | 6 13 | (-) 665 | 0.005880 |
| 6 3 3 3 | 2 1 1 1 | 7 13 | (-) 666 | -0.008489 |
| 4 3 5 3 | 1 1 1 1 | 9 13 | (-) 668 | 0.005414 |
| 4 3 5 3 | 1 2 1 1 | 9 14 | (+) 677 | 0.003906 |
| 4 3 5 3 | 1 2 1 1 | 9 14 | (-) 677 | -0.004133 |
| 8 5 1 5 | 1 1 1 1 | 1 15 | (+) 678 | -0.004966 |
| 8 5 1 5 | 1 1 1 1 | 1 15 | (-) 678 | 0.007956 |
| 8 5 1 5 | 1 2 1 1 | 1 16 | (-) 687 | 0.005477 |
| 7 5 2 5 | 3 1 1 1 | 5 15 | (+) 682 | -0.004082 |
| 7 5 2 5 | 3 1 1 1 | 5 15 | (-) 682 | 0.008619 |
| 6 5 3 5 | 1 1 1 1 | 6 15 | (+) 683 | -0.003474 |
| 6 5 3 5 | 2 1 1 1 | 7 15 | (-) 684 | 0.004816 |
| 4 5 5 5 | 1 1 1 1 | 9 15 | (-) 686 | -0.006709 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9812
Printed all single excitations greater than 0.199415
Printed all double excitations greater than 0.003057
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.6880 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9053 %
Double Excitation Contribution (+/-): 0.1421 % / 0.9525 %
||T1||/||T2|| : 9.5053
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 | | -0.693603 |
| 7 2 | 1 1 | 3 | | 0.693603 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | 0.041055 |
| 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | -0.041055 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9826
Printed all single excitations greater than 0.198902
Printed all double excitations greater than 0.020925
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.657896
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.657906 17.902527
Converged root to diff. -0.000009 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -107.973277604431374
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.9025 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4160 %
Double Excitation Contribution (+/-): 0.1117 % / 0.4723 %
||T1||/||T2|| : 13.0474
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 | | 0.692074 |
| 7 2 | 1 1 | 3 | | 0.692074 |
+-----------------------------------------------------------------------------+
| 1 4 5 1 | 4 1 1 2 | 22 2 | (-) 45 | 0.003402 |
| 5 3 1 2 | 1 1 1 1 | 1 3 | (-) 47 | 0.003402 |
| 5 3 1 2 | 6 1 1 1 | 6 3 | (-) 52 | -0.003259 |
| 5 3 1 2 | 1 1 2 1 | 7 3 | (-) 53 | 0.003200 |
| 5 3 1 2 | 2 1 2 1 | 8 3 | (-) 54 | -0.003259 |
| 5 3 1 2 | 3 1 2 1 | 9 3 | (-) 55 | 0.003200 |
| 7 3 3 2 | 1 2 1 1 | 16 4 | (+) 85 | -0.004676 |
| 1 3 5 2 | 1 2 1 1 | 19 4 | (-) 88 | -0.005029 |
| 1 3 5 2 | 2 2 1 1 | 20 4 | (-) 89 | 0.003329 |
| 1 3 5 2 | 3 2 1 1 | 21 4 | (-) 90 | -0.006729 |
| 5 2 1 3 | 3 1 1 1 | 3 5 | (-) 95 | 0.003971 |
| 5 2 1 3 | 4 1 1 1 | 4 5 | (-) 96 | -0.004917 |
| 5 2 1 3 | 5 1 1 1 | 5 5 | (-) 97 | 0.005031 |
| 5 2 1 3 | 1 2 1 1 | 1 6 | (+) 116 | 0.003474 |
| 5 2 1 3 | 1 2 1 1 | 1 6 | (-) 116 | 0.005031 |
| 5 2 1 3 | 3 2 1 1 | 3 6 | (-) 118 | 0.003971 |
| 6 2 2 3 | 2 1 1 1 | 14 5 | (+) 106 | -0.004676 |
| 6 2 2 3 | 2 2 1 1 | 14 6 | (-) 129 | 0.003193 |
| 7 2 3 3 | 1 1 1 1 | 16 5 | (+) 108 | 0.008427 |
| 7 2 3 3 | 1 1 1 1 | 16 5 | (-) 108 | 0.003329 |
| 7 2 3 3 | 2 1 1 1 | 17 5 | (+) 109 | -0.003415 |
| 7 2 3 3 | 2 1 1 1 | 17 5 | (-) 109 | -0.006729 |
| 7 2 3 3 | 1 2 1 1 | 16 6 | (-) 131 | 0.003193 |
| 1 2 5 3 | 1 1 1 1 | 19 5 | (-) 111 | -0.005029 |
| 1 2 5 3 | 5 1 1 1 | 23 5 | (+) 115 | 0.004082 |
| 1 2 5 3 | 5 1 1 1 | 23 5 | (-) 115 | -0.004917 |
| 1 2 5 3 | 3 2 1 1 | 21 6 | (-) 136 | -0.003722 |
| 1 2 5 3 | 4 2 1 1 | 22 6 | (-) 137 | 0.004770 |
| 1 2 5 3 | 5 2 1 1 | 23 6 | (-) 138 | -0.003722 |
| 5 8 1 5 | 1 1 1 1 | 1 7 | (-) 139 | 0.004770 |
| 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 162 | 0.005048 |
| 6 3 1 1 | 2 1 1 1 | 2 1 | (-) 163 | 0.004569 |
| 6 3 1 1 | 3 1 1 1 | 3 1 | (-) 164 | -0.004283 |
| 6 3 1 1 | 1 1 2 1 | 4 1 | (-) 165 | -0.004304 |
| 6 3 1 1 | 2 1 2 1 | 5 1 | (-) 166 | -0.011498 |
| 6 3 1 1 | 3 1 2 1 | 6 1 | (-) 167 | -0.003080 |
| 6 3 1 1 | 3 2 1 1 | 3 2 | (-) 179 | 0.003433 |
| 6 3 1 1 | 3 2 2 2 | 6 4 | (-) 212 | 0.003322 |
| 5 3 2 1 | 2 1 1 1 | 8 1 | (-) 169 | -0.006680 |
| 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | -0.006476 |
| 5 3 2 1 | 6 1 1 1 | 12 1 | (-) 173 | 0.005360 |
| 5 3 2 1 | 4 1 1 2 | 10 3 | (+) 201 | -0.003315 |
| 5 3 2 1 | 5 1 1 2 | 11 3 | (+) 202 | -0.003473 |
| 8 3 3 1 | 1 1 1 2 | 13 3 | (-) 204 | -0.004188 |
| 2 3 5 1 | 1 1 1 2 | 14 3 | (-) 205 | -0.007965 |
| 2 3 5 1 | 2 1 1 2 | 15 3 | (-) 206 | -0.004634 |
| 6 4 1 2 | 3 1 1 1 | 3 5 | (-) 224 | -0.003380 |
| 6 1 1 3 | 1 2 2 1 | 4 7 | (-) 255 | 0.003132 |
| 6 1 1 3 | 2 2 2 1 | 5 7 | (+) 256 | -0.003443 |
| 6 1 1 3 | 3 3 1 1 | 3 8 | (+) 269 | 0.003564 |
| 6 1 1 3 | 2 4 1 1 | 2 9 | (-) 283 | 0.003906 |
| 5 1 2 3 | 5 1 1 1 | 11 6 | (-) 247 | 0.004280 |
| 5 1 2 3 | 1 3 1 1 | 7 8 | (-) 273 | -0.005471 |
| 5 1 2 3 | 4 3 1 1 | 10 8 | (+) 276 | 0.003969 |
| 5 1 2 3 | 4 3 1 1 | 10 8 | (-) 276 | -0.006940 |
| 5 1 2 3 | 2 4 1 1 | 8 9 | (+) 289 | -0.003360 |
| 8 1 3 3 | 1 2 1 1 | 13 7 | (+) 264 | 0.004028 |
| 2 1 5 3 | 1 1 1 1 | 14 6 | (+) 250 | -0.006545 |
| 2 1 5 3 | 1 1 1 1 | 14 6 | (-) 250 | 0.010203 |
| 2 1 5 3 | 2 1 1 1 | 15 6 | (+) 251 | -0.004063 |
| 2 1 5 3 | 2 1 1 1 | 15 6 | (-) 251 | -0.005375 |
| 6 7 1 5 | 2 2 1 1 | 2 12 | (-) 328 | 0.009589 |
| 6 7 1 5 | 3 2 1 1 | 3 12 | (-) 329 | -0.003167 |
| 5 7 2 5 | 3 3 1 1 | 9 13 | (+) 350 | -0.003245 |
| 8 7 3 5 | 1 3 1 1 | 13 13 | (-) 354 | 0.005244 |
| 2 7 5 5 | 1 1 1 1 | 14 11 | (-) 325 | 0.003452 |
| 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 357 | 0.005048 |
| 7 2 1 1 | 2 1 1 1 | 2 1 | (-) 358 | 0.004569 |
| 7 2 1 1 | 3 1 1 1 | 3 1 | (-) 359 | -0.004283 |
| 7 2 1 1 | 1 1 2 1 | 4 1 | (-) 360 | -0.004304 |
| 7 2 1 1 | 2 1 2 1 | 5 1 | (-) 361 | -0.003080 |
| 7 2 1 1 | 1 2 2 2 | 4 4 | (-) 405 | -0.007965 |
| 7 2 1 1 | 3 2 2 2 | 6 4 | (-) 407 | 0.003322 |
| 8 2 2 1 | 1 1 1 1 | 7 1 | (-) 363 | 0.006680 |
| 5 2 3 1 | 3 1 1 1 | 10 1 | (-) 366 | -0.011498 |
| 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | -0.006476 |
| 5 2 3 1 | 5 1 1 1 | 12 1 | (-) 368 | 0.005360 |
| 5 2 3 1 | 1 2 1 1 | 8 2 | (-) 379 | 0.003433 |
| 5 2 3 1 | 3 1 1 2 | 10 3 | (+) 396 | -0.003315 |
| 5 2 3 1 | 4 1 1 2 | 11 3 | (+) 397 | -0.003473 |
| 5 2 3 1 | 6 1 1 2 | 13 3 | (-) 399 | -0.004188 |
| 3 2 5 1 | 1 1 1 2 | 14 3 | (-) 400 | -0.004634 |
| 7 1 1 2 | 3 1 1 1 | 3 5 | (-) 419 | -0.003380 |
| 7 1 1 2 | 2 4 1 1 | 2 8 | (-) 463 | 0.003132 |
| 7 1 1 2 | 3 4 1 1 | 3 8 | (+) 464 | -0.003443 |
| 7 1 1 2 | 1 5 1 1 | 1 9 | (+) 477 | 0.003564 |
| 7 1 1 2 | 1 5 2 1 | 4 9 | (-) 480 | 0.005471 |
| 5 1 3 2 | 3 2 1 1 | 10 6 | (-) 441 | -0.003452 |
| 5 1 3 2 | 1 3 1 1 | 8 7 | (-) 454 | -0.004280 |
| 5 1 3 2 | 5 3 1 1 | 12 7 | (+) 458 | -0.006545 |
| 5 1 3 2 | 5 3 1 1 | 12 7 | (-) 458 | 0.010203 |
| 5 1 3 2 | 6 3 1 1 | 13 7 | (+) 459 | -0.004063 |
| 5 1 3 2 | 6 3 1 1 | 13 7 | (-) 459 | -0.005375 |
| 5 1 3 2 | 4 4 1 1 | 11 8 | (+) 472 | 0.004028 |
| 5 1 3 2 | 1 5 1 1 | 8 9 | (+) 484 | 0.003969 |
| 5 1 3 2 | 1 5 1 1 | 8 9 | (-) 484 | -0.006940 |
| 3 1 5 2 | 1 2 1 1 | 14 6 | (-) 445 | 0.009589 |
| 3 1 5 2 | 2 2 1 1 | 15 6 | (-) 446 | -0.003167 |
| 7 4 1 3 | 2 1 2 1 | 5 10 | (-) 496 | -0.003906 |
| 7 4 1 3 | 3 1 2 1 | 6 10 | (+) 497 | 0.003360 |
| 5 6 3 5 | 1 3 1 1 | 8 13 | (+) 544 | -0.003245 |
| 5 6 3 5 | 6 3 1 1 | 13 13 | (-) 549 | 0.005244 |
| 8 1 1 1 | 1 1 1 2 | 1 6 | (+) 597 | 0.006353 |
| 8 1 1 1 | 1 1 1 2 | 1 6 | (-) 597 | -0.010916 |
| 8 1 1 1 | 1 2 1 2 | 1 7 | (-) 606 | -0.008489 |
| 8 1 1 1 | 1 4 1 2 | 1 9 | (-) 624 | 0.008619 |
| 7 1 2 1 | 3 5 1 1 | 5 5 | (+) 592 | -0.004720 |
| 7 1 2 1 | 1 1 1 2 | 3 6 | (+) 599 | 0.003136 |
| 7 1 2 1 | 1 1 1 2 | 3 6 | (-) 599 | 0.005133 |
| 7 1 2 1 | 2 1 1 2 | 4 6 | (-) 600 | -0.003628 |
| 7 1 2 1 | 1 2 1 2 | 3 7 | (-) 608 | 0.005414 |
| 7 1 2 1 | 2 2 1 2 | 4 7 | (-) 609 | 0.006653 |
| 7 1 2 1 | 1 3 1 2 | 3 8 | (+) 617 | 0.003906 |
| 7 1 2 1 | 1 3 1 2 | 3 8 | (-) 617 | -0.004133 |
| 7 1 2 1 | 2 3 1 2 | 4 8 | (+) 618 | -0.004966 |
| 7 1 2 1 | 2 3 1 2 | 4 8 | (-) 618 | 0.007956 |
| 7 1 2 1 | 1 4 1 2 | 3 9 | (-) 626 | -0.006709 |
| 7 1 2 1 | 2 4 1 2 | 4 9 | (-) 627 | 0.005477 |
| 6 1 3 1 | 2 5 1 1 | 7 5 | (+) 594 | 0.004622 |
| 6 1 3 1 | 2 5 1 1 | 7 5 | (-) 594 | 0.006897 |
| 6 1 3 1 | 1 1 1 2 | 6 6 | (-) 602 | 0.013224 |
| 6 1 3 1 | 2 1 1 2 | 7 6 | (-) 603 | 0.005880 |
| 6 1 3 1 | 3 1 1 2 | 8 6 | (-) 604 | 0.009021 |
| 6 1 3 1 | 3 3 1 2 | 8 8 | (-) 622 | 0.004816 |
| 4 1 5 1 | 1 1 1 2 | 9 6 | (-) 605 | 0.004434 |
| 8 2 1 2 | 1 2 2 1 | 2 12 | (+) 652 | -0.004720 |
| 7 2 2 2 | 2 2 1 1 | 4 12 | (+) 654 | -0.004622 |
| 7 2 2 2 | 2 2 1 1 | 4 12 | (-) 654 | -0.006897 |
| 6 2 3 2 | 2 2 1 1 | 7 12 | (+) 657 | 0.006353 |
| 6 2 3 2 | 2 2 1 1 | 7 12 | (-) 657 | -0.010916 |
| 4 2 5 2 | 1 2 1 1 | 9 12 | (+) 659 | -0.003136 |
| 4 2 5 2 | 1 2 1 1 | 9 12 | (-) 659 | -0.005133 |
| 8 3 1 3 | 1 1 1 1 | 1 13 | (-) 660 | -0.003628 |
| 8 3 1 3 | 1 2 1 1 | 1 14 | (-) 669 | -0.006653 |
| 7 3 2 3 | 1 1 1 1 | 3 13 | (+) 662 | -0.008427 |
| 7 3 2 3 | 1 1 1 1 | 3 13 | (-) 662 | 0.009021 |
| 7 3 2 3 | 2 1 1 1 | 4 13 | (+) 663 | 0.003415 |
| 7 3 2 3 | 2 1 1 1 | 4 13 | (-) 663 | 0.004434 |
| 7 3 2 3 | 3 1 1 1 | 5 13 | (-) 664 | 0.013224 |
| 6 3 3 3 | 1 1 1 1 | 6 13 | (-) 665 | 0.005880 |
| 6 3 3 3 | 2 1 1 1 | 7 13 | (-) 666 | -0.008489 |
| 4 3 5 3 | 1 1 1 1 | 9 13 | (-) 668 | 0.005414 |
| 4 3 5 3 | 1 2 1 1 | 9 14 | (+) 677 | 0.003906 |
| 4 3 5 3 | 1 2 1 1 | 9 14 | (-) 677 | -0.004133 |
| 8 5 1 5 | 1 1 1 1 | 1 15 | (+) 678 | -0.004966 |
| 8 5 1 5 | 1 1 1 1 | 1 15 | (-) 678 | 0.007956 |
| 8 5 1 5 | 1 2 1 1 | 1 16 | (-) 687 | 0.005477 |
| 7 5 2 5 | 3 1 1 1 | 5 15 | (+) 682 | -0.004082 |
| 7 5 2 5 | 3 1 1 1 | 5 15 | (-) 682 | 0.008619 |
| 6 5 3 5 | 1 1 1 1 | 6 15 | (+) 683 | -0.003474 |
| 6 5 3 5 | 2 1 1 1 | 7 15 | (-) 684 | 0.004816 |
| 4 5 5 5 | 1 1 1 1 | 9 15 | (-) 686 | -0.006709 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9812
Printed all single excitations greater than 0.199415
Printed all double excitations greater than 0.003057
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -108.3737804655
Total MP2 energy: -108.6111599260
Total CC2 energy: -108.6121641108
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.9235374 | 25.13073 | 202693.038 | 97.15 |
| ^1Ag | 2 | 0.9799050 | 26.66457 | 215064.276 | 96.02 |
| ^1Ag | 3 | 1.1028017 | 30.00876 | 242036.997 | 96.43 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.8281335 | 22.53466 | 181754.300 | 99.54 |
| ^3Ag | 2 | 0.9598406 | 26.11859 | 210660.654 | 98.74 |
| ^3Ag | 3 | 1.0145278 | 27.60671 | 222663.119 | 98.74 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.6372946 | 17.34167 | 139869.989 | 96.58 |
| ^1B3u | 2 | 0.9527992 | 25.92698 | 209115.246 | 97.11 |
| ^1B3u | 3 | 1.1426780 | 31.09385 | 250788.821 | 97.75 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.5292849 | 14.40258 | 116164.613 | 99.25 |
| ^3B3u | 2 | 0.9245624 | 25.15862 | 202917.993 | 99.16 |
| ^3B3u | 3 | 1.1158156 | 30.36289 | 244893.226 | 99.42 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.6372946 | 17.34167 | 139869.989 | 96.58 |
| ^1B2u | 2 | 0.9527992 | 25.92698 | 209115.246 | 97.11 |
| ^1B2u | 3 | 1.1426780 | 31.09385 | 250788.821 | 97.75 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.5292849 | 14.40258 | 116164.613 | 99.25 |
| ^3B2u | 2 | 0.9245624 | 25.15862 | 202917.993 | 99.16 |
| ^3B2u | 3 | 1.1158156 | 30.36289 | 244893.226 | 99.42 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 1.1107739 | 30.22570 | 243786.695 | 98.10 |
| ^1B1g | 2 | 1.1143874 | 30.32402 | 244579.751 | 98.21 |
| ^1B1g | 3 | 1.7894444 | 48.69326 | 392737.636 | 93.56 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 1.0867092 | 29.57086 | 238505.100 | 99.50 |
| ^3B1g | 2 | 1.1155472 | 30.35558 | 244834.315 | 99.44 |
| ^3B1g | 3 | 1.7766010 | 48.34377 | 389918.853 | 99.20 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.7107837 | 19.34141 | 155998.985 | 98.20 |
| ^1B1u | 2 | 0.8528508 | 23.20725 | 187179.113 | 97.43 |
| ^1B1u | 3 | 0.8958088 | 24.37620 | 196607.306 | 96.99 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.6194514 | 16.85613 | 135953.867 | 99.61 |
| ^3B1u | 2 | 0.6619076 | 18.01142 | 145271.936 | 99.58 |
| ^3B1u | 3 | 0.8137012 | 22.14194 | 178586.769 | 99.36 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.5628704 | 15.31648 | 123535.778 | 96.92 |
| ^1B2g | 2 | 0.9778661 | 26.60909 | 214616.810 | 97.03 |
| ^1B2g | 3 | 1.0722476 | 29.17734 | 235331.143 | 97.04 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.4984926 | 13.56467 | 109406.476 | 99.26 |
| ^3B2g | 2 | 0.9609341 | 26.14835 | 210900.659 | 99.17 |
| ^3B2g | 3 | 1.0572809 | 28.77008 | 232046.333 | 99.10 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.5628704 | 15.31648 | 123535.778 | 96.92 |
| ^1B3g | 2 | 0.9778661 | 26.60909 | 214616.810 | 97.03 |
| ^1B3g | 3 | 1.0722476 | 29.17734 | 235331.143 | 97.04 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.4984926 | 13.56467 | 109406.476 | 99.26 |
| ^3B3g | 2 | 0.9609341 | 26.14835 | 210900.659 | 99.17 |
| ^3B3g | 3 | 1.0572809 | 28.77008 | 232046.333 | 99.10 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.6994895 | 19.03408 | 153520.193 | 98.54 |
| ^1Au | 2 | 0.7107842 | 19.34142 | 155999.108 | 98.20 |
| ^1Au | 3 | 1.4630948 | 39.81284 | 321112.197 | 96.44 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.6619090 | 18.01146 | 145272.240 | 99.58 |
| ^3Au | 2 | 0.6976360 | 18.98364 | 153113.408 | 99.44 |
| ^3Au | 3 | 1.4376024 | 39.11915 | 315517.245 | 99.00 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -107.6886266688
2 ^1Ag -107.6322591588
3 ^1Ag -107.5093623981
1 ^3Ag -107.7840305797
2 ^3Ag -107.6523235385
3 ^3Ag -107.5976362844
1 ^1B3u -107.9748695438
2 ^1B3u -107.6593649343
3 ^1B3u -107.4694861525
1 ^3B3u -108.0828791827
2 ^3B3u -107.6876016993
3 ^3B3u -107.4963484630
1 ^1B2u -107.9748695438
2 ^1B2u -107.6593649343
3 ^1B2u -107.4694861525
1 ^3B2u -108.0828791827
2 ^3B2u -107.6876016993
3 ^3B2u -107.4963484630
1 ^1B1g -107.5013901897
2 ^1B1g -107.4977767582
3 ^1B1g -106.8227197604
1 ^3B1g -107.5254549057
2 ^3B1g -107.4966168818
3 ^3B1g -106.8355630792
1 ^1B1u -107.9013804303
2 ^1B1u -107.7593133101
3 ^1B1u -107.7163553011
1 ^3B1u -107.9927127068
2 ^3B1u -107.9502564619
3 ^3B1u -107.7984629111
1 ^1B2g -108.0492936832
2 ^1B2g -107.6342979659
3 ^1B2g -107.5399165191
1 ^3B2g -108.1136715205
2 ^3B2g -107.6512299956
3 ^3B2g -107.5548832158
1 ^1B3g -108.0492936832
2 ^1B3g -107.6342979659
3 ^1B3g -107.5399165191
1 ^3B3g -108.1136715205
2 ^3B3g -107.6512299956
3 ^3B3g -107.5548832158
1 ^1Au -107.9126746385
2 ^1Au -107.9013798713
3 ^1Au -107.1490692724
1 ^3Au -107.9502550741
2 ^3Au -107.9145280856
3 ^3Au -107.1745617494
Total SCF energy: -108.3737804655
Total RSTAR energy: -108.6121641108
Total CCSD energy: -108.6254756685
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.9166273 | 24.94270 | 201176.433 | 95.34 |
| ^1Ag | 2 | 0.9777998 | 26.60729 | 214602.257 | 94.58 |
| ^1Ag | 3 | 1.0936059 | 29.75853 | 240018.742 | 94.25 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.8252070 | 22.45503 | 181112.007 | 99.28 |
| ^3Ag | 2 | 0.9576321 | 26.05849 | 210175.942 | 98.55 |
| ^3Ag | 3 | 1.0137259 | 27.58488 | 222487.112 | 98.48 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.6289126 | 17.11358 | 138030.352 | 94.14 |
| ^1B3u | 2 | 0.9454224 | 25.72625 | 207496.240 | 95.46 |
| ^1B3u | 3 | 1.1335240 | 30.84476 | 248779.769 | 96.21 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.5262096 | 14.31889 | 115489.655 | 98.96 |
| ^3B3u | 2 | 0.9178856 | 24.97694 | 201452.601 | 98.79 |
| ^3B3u | 3 | 1.1077311 | 30.14290 | 243118.881 | 99.08 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.6289126 | 17.11358 | 138030.352 | 94.14 |
| ^1B2u | 2 | 0.9454224 | 25.72625 | 207496.240 | 95.46 |
| ^1B2u | 3 | 1.1335240 | 30.84476 | 248779.769 | 96.21 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.5262096 | 14.31889 | 115489.655 | 98.96 |
| ^3B2u | 2 | 0.9178856 | 24.97694 | 201452.601 | 98.79 |
| ^3B2u | 3 | 1.1077311 | 30.14290 | 243118.881 | 99.08 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 1.0984752 | 29.89103 | 241087.446 | 96.41 |
| ^1B1g | 2 | 1.1014526 | 29.97205 | 241740.903 | 96.45 |
| ^1B1g | 3 | 1.1137318 | 30.30618 | 244435.880 | 0.58 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 1.0757583 | 29.27287 | 236101.651 | 99.09 |
| ^3B1g | 2 | 1.0852690 | 29.53167 | 238189.006 | 0.50 |
| ^3B1g | 3 | 1.1023707 | 29.99703 | 241942.398 | 98.93 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.7042240 | 19.16291 | 154559.309 | 96.84 |
| ^1B1u | 2 | 0.8493016 | 23.11067 | 186400.151 | 96.15 |
| ^1B1u | 3 | 0.8927710 | 24.29353 | 195940.586 | 95.70 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.6141853 | 16.71283 | 134798.096 | 99.49 |
| ^3B1u | 2 | 0.6586846 | 17.92372 | 144564.552 | 99.46 |
| ^3B1u | 3 | 0.8102701 | 22.04857 | 177833.741 | 99.08 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.5587126 | 15.20334 | 122623.248 | 95.36 |
| ^1B2g | 2 | 0.9718824 | 26.44627 | 213303.539 | 95.20 |
| ^1B2g | 3 | 1.0624485 | 28.91069 | 233180.488 | 95.19 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.4962489 | 13.50362 | 108914.042 | 99.03 |
| ^3B2g | 2 | 0.9547347 | 25.97965 | 209540.041 | 98.76 |
| ^3B2g | 3 | 1.0482036 | 28.52307 | 230054.089 | 98.62 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.5587126 | 15.20334 | 122623.248 | 95.36 |
| ^1B3g | 2 | 0.9718824 | 26.44627 | 213303.539 | 95.20 |
| ^1B3g | 3 | 1.0624485 | 28.91069 | 233180.488 | 95.19 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.4962489 | 13.50362 | 108914.042 | 99.03 |
| ^3B3g | 2 | 0.9547347 | 25.97965 | 209540.041 | 98.76 |
| ^3B3g | 3 | 1.0482036 | 28.52307 | 230054.089 | 98.62 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.6969762 | 18.96569 | 152968.596 | 98.00 |
| ^1Au | 2 | 0.7042240 | 19.16291 | 154559.308 | 96.84 |
| ^1Au | 3 | 1.2913777 | 35.14018 | 283424.650 | 0.07 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.6586825 | 17.92366 | 144564.088 | 99.46 |
| ^3Au | 2 | 0.6897784 | 18.76983 | 151388.859 | 99.06 |
| ^3Au | 3 | 1.1150815 | 30.34291 | 244732.099 | 1.88 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -107.7088483846
2 ^1Ag -107.6476758293
3 ^1Ag -107.5318698024
1 ^3Ag -107.8002686404
2 ^3Ag -107.6678436056
3 ^3Ag -107.6117497866
1 ^1B3u -107.9965631033
2 ^1B3u -107.6800532282
3 ^1B3u -107.4919516264
1 ^3B3u -108.0992660781
2 ^3B3u -107.7075900736
3 ^3B3u -107.5177445321
1 ^1B2u -107.9965631033
2 ^1B2u -107.6800532282
3 ^1B2u -107.4919516264
1 ^3B2u -108.0992660781
2 ^3B2u -107.7075900736
3 ^3B2u -107.5177445321
1 ^1B1g -107.5270004280
2 ^1B1g -107.5240230601
3 ^1B1g -107.5117438420
1 ^3B1g -107.5497173842
2 ^3B1g -107.5402066955
3 ^3B1g -107.5231049820
1 ^1B1u -107.9212516358
2 ^1B1u -107.7761740837
3 ^1B1u -107.7327046616
1 ^3B1u -108.0112903481
2 ^3B1u -107.9667910998
3 ^3B1u -107.8152055189
1 ^1B2g -108.0667630356
2 ^1B2g -107.6535932252
3 ^1B2g -107.5630271791
1 ^3B2g -108.1292267748
2 ^3B2g -107.6707409860
3 ^3B2g -107.5772721027
1 ^1B3g -108.0667630356
2 ^1B3g -107.6535932252
3 ^1B3g -107.5630271791
1 ^3B3g -108.1292267748
2 ^3B3g -107.6707409860
3 ^3B3g -107.5772721027
1 ^1Au -107.9284994551
2 ^1Au -107.9212516361
3 ^1Au -107.3340979320
1 ^3Au -107.9667932097
2 ^3Au -107.9356972650
3 ^3Au -107.5103941697
Total SCF energy: -108.3737804655
Total RSTAR energy: -108.6254756685
Total CC3 energy: -108.6311833960
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.9163511 | 24.93518 | 201115.823 | 94.40 |
| ^1Ag | 2 | 0.9778981 | 26.60996 | 214623.831 | 93.09 |
| ^1Ag | 3 | 1.0722806 | 29.17824 | 235338.385 | 11.67 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.8252188 | 22.45535 | 181114.599 | 99.18 |
| ^3Ag | 2 | 0.9584846 | 26.08169 | 210363.053 | 98.25 |
| ^3Ag | 3 | 1.0127930 | 27.55950 | 222282.373 | 98.05 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.6284849 | 17.10194 | 137936.480 | 93.06 |
| ^1B3u | 2 | 0.9453947 | 25.72550 | 207490.162 | 94.62 |
| ^1B3u | 3 | 1.1297933 | 30.74324 | 247960.962 | 95.40 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.5267798 | 14.33441 | 115614.795 | 98.81 |
| ^3B3u | 2 | 0.9181777 | 24.98489 | 201516.709 | 98.59 |
| ^3B3u | 3 | 1.1046242 | 30.05835 | 242436.995 | 98.91 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.6284849 | 17.10194 | 137936.480 | 93.06 |
| ^1B2u | 2 | 0.9453947 | 25.72550 | 207490.162 | 94.62 |
| ^1B2u | 3 | 1.1297933 | 30.74324 | 247960.962 | 95.40 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.5267798 | 14.33441 | 115614.795 | 98.81 |
| ^3B2u | 2 | 0.9181777 | 24.98489 | 201516.709 | 98.59 |
| ^3B2u | 3 | 1.1046242 | 30.05835 | 242436.995 | 98.91 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 1.0398880 | 28.29679 | 228229.043 | 0.38 |
| ^1B1g | 2 | 1.0957490 | 29.81685 | 240489.114 | 96.01 |
| ^1B1g | 3 | 1.0987026 | 29.89722 | 241137.352 | 95.93 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 1.0102518 | 27.49035 | 221724.636 | 0.02 |
| ^3B1g | 2 | 1.0732737 | 29.20526 | 235556.343 | 98.95 |
| ^3B1g | 3 | 1.0995603 | 29.92056 | 241325.583 | 98.79 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.7014213 | 19.08664 | 153944.183 | 96.35 |
| ^1B1u | 2 | 0.8458600 | 23.01702 | 185644.803 | 95.54 |
| ^1B1u | 3 | 0.8890855 | 24.19325 | 195131.712 | 94.90 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.6140501 | 16.70915 | 134768.412 | 99.45 |
| ^3B1u | 2 | 0.6579169 | 17.90283 | 144396.061 | 99.42 |
| ^3B1u | 3 | 0.8098021 | 22.03583 | 177731.006 | 98.90 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.5590260 | 15.21187 | 122692.023 | 94.65 |
| ^1B2g | 2 | 0.9723837 | 26.45991 | 213413.561 | 94.33 |
| ^1B2g | 3 | 1.0589723 | 28.81610 | 232417.556 | 94.20 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.4963458 | 13.50626 | 108935.315 | 98.90 |
| ^3B2g | 2 | 0.9551815 | 25.99181 | 209638.109 | 98.55 |
| ^3B2g | 3 | 1.0454030 | 28.44686 | 229439.433 | 98.30 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.5590260 | 15.21187 | 122692.023 | 94.65 |
| ^1B3g | 2 | 0.9723837 | 26.45991 | 213413.561 | 94.33 |
| ^1B3g | 3 | 1.0589723 | 28.81610 | 232417.556 | 94.20 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.4963458 | 13.50626 | 108935.315 | 98.90 |
| ^3B3g | 2 | 0.9551815 | 25.99181 | 209638.109 | 98.55 |
| ^3B3g | 3 | 1.0454030 | 28.44686 | 229439.433 | 98.30 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.6953615 | 18.92175 | 152614.206 | 97.86 |
| ^1Au | 2 | 0.7014216 | 19.08665 | 153944.242 | 96.35 |
| ^1Au | 3 | 1.2053596 | 32.79950 | 264545.845 | 0.01 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.6579058 | 17.90253 | 144393.630 | 99.42 |
| ^3Au | 2 | 0.6867731 | 18.68805 | 150729.282 | 98.91 |
| ^3Au | 3 | 1.0443469 | 28.41813 | 229207.657 | 1.46 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -107.7148322730
2 ^1Ag -107.6532852578
3 ^1Ag -107.5589028076
1 ^3Ag -107.8059645568
2 ^3Ag -107.6726987949
3 ^3Ag -107.6183903749
1 ^1B3u -108.0026985439
2 ^1B3u -107.6857886491
3 ^1B3u -107.5013901119
1 ^3B3u -108.1044036237
2 ^3B3u -107.7130057024
3 ^3B3u -107.5265591603
1 ^1B2u -108.0026985439
2 ^1B2u -107.6857886491
3 ^1B2u -107.5013901119
1 ^3B2u -108.1044036237
2 ^3B2u -107.7130057024
3 ^3B2u -107.5265591603
1 ^1B1g -107.5912953520
2 ^1B1g -107.5354343598
3 ^1B1g -107.5324807681
1 ^3B1g -107.6209316106
2 ^3B1g -107.5579097169
3 ^3B1g -107.5316231238
1 ^1B1u -107.9297620812
2 ^1B1u -107.7853234260
3 ^1B1u -107.7420978879
1 ^3B1u -108.0171333243
2 ^3B1u -107.9732665264
3 ^3B1u -107.8213813393
1 ^1B2g -108.0721574013
2 ^1B2g -107.6587996534
3 ^1B2g -107.5722110838
1 ^3B2g -108.1348375745
2 ^3B2g -107.6760018828
3 ^3B2g -107.5857804115
1 ^1B3g -108.0721574013
2 ^1B3g -107.6587996534
3 ^1B3g -107.5722110838
1 ^3B3g -108.1348375745
2 ^3B3g -107.6760018828
3 ^3B3g -107.5857804115
1 ^1Au -107.9358219045
2 ^1Au -107.9297618142
3 ^1Au -107.4258238260
1 ^3Au -107.9732776044
2 ^3Au -107.9444102483
3 ^3Au -107.5868364598
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 877.971 167.133
Date and time (Linux) : Wed Oct 9 09:08:12 2019
Host name : nazare024.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 14 minutes 38 seconds
Total wall time used in DALTON: 2 minutes 47 seconds
Date and time (Linux) : Wed Oct 9 09:08:12 2019
Host name : nazare024.cluster
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