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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 09:07:52 2019
Host name : nazare014.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 2.000
*******************************************************************
*********** Output from DALTON general input processing ***********
*******************************************************************
--------------------------------------------------------------------------------
Overall default print level: 0
Print level for DALTON.STAT: 1
HERMIT 1- and 2-electron integral sections will be executed
"Old" integral transformation used (limited to max 255 basis functions)
Wave function sections will be executed (SIRIUS module)
--------------------------------------------------------------------------------
****************************************************************************
*************** Output of molecule and basis set information ***************
****************************************************************************
The two title cards from your ".mol" input:
------------------------------------------------------------------------
1: N2/Scan
2: Dalton Run w/o symmetry
------------------------------------------------------------------------
Atomic type no. 1
--------------------
Nuclear charge: 7.00000
Number of symmetry independent centers: 2
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 7 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVDZ"
SYMADD: Requested addition of symmetry
--------------------------------------
Symmetry test threshold: 5.00E-06
@ The molecule is centered at center of mass and rotated
@ so principal axes of inertia are along coordinate axes.
Symmetry class found: D(oo,h)
Symmetry Independent Centres
----------------------------
7 : 0.00000000 0.00000000 1.00000000 Isotope 1
The following elements were found: X Y Z
SYMGRP: Point group information
-------------------------------
@ Full point group is: D(oo,h)
@ Represented as: D2h
@ * The irrep name for each symmetry: 1: Ag 2: B3u 3: B2u 4: B1g 5: B1u 6: B2g 7: B3g 8: Au
* The point group was generated by:
Reflection in the yz-plane
Reflection in the xz-plane
Reflection in the xy-plane
* Group multiplication table
| E C2z C2y C2x i Oxy Oxz Oyz
-----+----------------------------------------
E | E C2z C2y C2x i Oxy Oxz Oyz
C2z | C2z E C2x C2y Oxy i Oyz Oxz
C2y | C2y C2x E C2z Oxz Oyz i Oxy
C2x | C2x C2y C2z E Oyz Oxz Oxy i
i | i Oxy Oxz Oyz E C2z C2y C2x
Oxy | Oxy i Oyz Oxz C2z E C2x C2y
Oxz | Oxz Oyz i Oxy C2y C2x E C2z
Oyz | Oyz Oxz Oxy i C2x C2y C2z E
* Character table
| E C2z C2y C2x i Oxy Oxz Oyz
-----+----------------------------------------
Ag | 1 1 1 1 1 1 1 1
B3u | 1 -1 -1 1 -1 1 1 -1
B2u | 1 -1 1 -1 -1 1 -1 1
B1g | 1 1 -1 -1 1 1 -1 -1
B1u | 1 1 -1 -1 -1 -1 1 1
B2g | 1 -1 1 -1 1 -1 1 -1
B3g | 1 -1 -1 1 1 -1 -1 1
Au | 1 1 1 1 -1 -1 -1 -1
* Direct product table
| Ag B3u B2u B1g B1u B2g B3g Au
-----+----------------------------------------
Ag | Ag B3u B2u B1g B1u B2g B3g Au
B3u | B3u Ag B1g B2u B2g B1u Au B3g
B2u | B2u B1g Ag B3u B3g Au B1u B2g
B1g | B1g B2u B3u Ag Au B3g B2g B1u
B1u | B1u B2g B3g Au Ag B3u B2u B1g
B2g | B2g B1u Au B3g B3u Ag B1g B2u
B3g | B3g Au B1u B2g B2u B1g Ag B3u
Au | Au B3g B2g B1u B1g B2u B3u Ag
Isotopic Masses
---------------
N _1 14.003074
N _2 14.003074
Total mass: 28.006148 amu
Natural abundance: 99.261 %
Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
Atoms and basis sets
--------------------
Number of atom types : 1
Total number of atoms: 2
Basis set used is "cc-pVDZ" from the basis set library.
label atoms charge prim cont basis
----------------------------------------------------------------------
N 2 7.0000 27 15 [9s4p1d|3s2p1d]
----------------------------------------------------------------------
total: 2 14.0000 54 30
----------------------------------------------------------------------
Cartesian basis used.
(Note that d, f, ... atomic GTOs are not all normalized.)
Threshold for neglecting AO integrals: 1.00D-12
Cartesian Coordinates (a.u.)
----------------------------
Total number of coordinates: 6
N / 1 : 1 x 0.0000000000 2 y 0.0000000000 3 z 1.0000000000
N / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -1.0000000000
Symmetry Coordinates
--------------------
Number of coordinates in each symmetry: 1 1 1 0 1 1 1 0
Symmetry Ag ( 1)
1 N z [ 3 - 6 ]/2
Symmetry B3u ( 2)
2 N x [ 1 + 4 ]/2
Symmetry B2u ( 3)
3 N y [ 2 + 5 ]/2
Symmetry B1u ( 5)
4 N z [ 3 + 6 ]/2
Symmetry B2g ( 6)
5 N x [ 1 - 4 ]/2
Symmetry B3g ( 7)
6 N y [ 2 - 5 ]/2
Interatomic separations (in Angstrom):
--------------------------------------
N _1 N _2
------ ------
N _1: 0.000000
N _2: 1.058354 0.000000
Max interatomic separation is 1.0584 Angstrom ( 2.0000 Bohr)
between atoms 2 and 1, "N _2" and "N _1".
Min YX interatomic separation is 1.0584 Angstrom ( 2.0000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: N _2 N _1 1.058354
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 7.842520 0.000000 1.000000 0.000000
IC 7.842520 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 64440.89 MHz ( 2.149517 cm-1)
@ Nuclear repulsion energy : 24.500000000000 Hartree
Symmetry Orbitals
-----------------
Number of orbitals in each symmetry: 8 3 3 1 8 3 3 1
Symmetry Ag ( 1)
1 N s 1 + 2
2 N s 3 + 4
3 N s 5 + 6
4 N pz 11 - 12
5 N pz 17 - 18
6 N dxx 19 + 20
7 N dyy 25 + 26
8 N dzz 29 + 30
Symmetry B3u( 2)
9 N px 7 + 8
10 N px 13 + 14
11 N dxz 23 - 24
Symmetry B2u( 3)
12 N py 9 + 10
13 N py 15 + 16
14 N dyz 27 - 28
Symmetry B1g( 4)
15 N dxy 21 + 22
Symmetry B1u( 5)
16 N s 1 - 2
17 N s 3 - 4
18 N s 5 - 6
19 N pz 11 + 12
20 N pz 17 + 18
21 N dxx 19 - 20
22 N dyy 25 - 26
23 N dzz 29 - 30
Symmetry B2g( 6)
24 N px 7 - 8
25 N px 13 - 14
26 N dxz 23 + 24
Symmetry B3g( 7)
27 N py 9 - 10
28 N py 15 - 16
29 N dyz 27 + 28
Symmetry Au ( 8)
30 N dxy 21 - 22
Symmetries of electric field: B3u(2) B2u(3) B1u(5)
Symmetries of magnetic field: B3g(7) B2g(6) B1g(4)
.---------------------------------------.
| Starting in Integral Section (HERMIT) |
`---------------------------------------'
***************************************************************************************
****************** Output from **INTEGRALS input processing (HERMIT) ******************
***************************************************************************************
*************************************************************************
****************** Output from HERMIT input processing ******************
*************************************************************************
Default print level: 1
* Nuclear model: Point charge
Calculation of one- and two-electron Hamiltonian integrals.
The following one-electron property integrals are calculated as requested:
- overlap integrals
- dipole length integrals
- Geometrical derivatives of overlap integrals
- Geometrical derivatives of one-electron Hamiltonian integrals
Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000
Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000
Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000
Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000
************************************************************************
************************** Output from HERINT **************************
************************************************************************
Nuclear contribution to dipole moments
--------------------------------------
All dipole components are zero by symmetry
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 15467 ( 14.3% )
HERMIT - Megabytes written: 0.179
Total CPU time used in HERMIT: 0.06 seconds
Total wall time used in HERMIT: 0.03 seconds
.----------------------------------.
| End of Integral Section (HERMIT) |
`----------------------------------'
.--------------------------------------------.
| Starting in Wave Function Section (SIRIUS) |
`--------------------------------------------'
NCCEXCI for singlet: 3 3 3 3 3 3 3 3
NCCEXCI for triplet: 3 3 3 3 3 3 3 3
*** Output from Huckel module :
Using EWMO model: F
Using EHT model: T
Number of Huckel orbitals each symmetry: 3 1 1 0 3 1 1 0
Huckel EHT eigenvalues for symmetry : 1
-15.710764 -1.377456 -0.467665
Huckel EHT eigenvalues for symmetry : 2
-0.656200
Huckel EHT eigenvalues for symmetry : 3
-0.656200
Huckel EHT eigenvalues for symmetry : 5
-15.698929 -0.810175 -0.212611
Huckel EHT eigenvalues for symmetry : 6
-0.361200
Huckel EHT eigenvalues for symmetry : 7
-0.361200
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 09:07:52 2019
Host name : nazare014.cluster
Title lines from ".mol" input file:
N2/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EHT " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 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 -108.604210021 2.84D+00 -1.09D+02 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.008967
@ MULPOP N _1 0.00; N _2 0.00;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -108.943790341 4.45D-01 -3.40D-01 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 1.995048
@ MULPOP N _1 -0.00; N _2 -0.00;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -108.954100018 9.03D-02 -1.03D-02 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.000572
@ MULPOP N _1 0.00; N _2 0.00;
3 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 4 -108.954715160 1.60D-02 -6.15D-04 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.000067
@ MULPOP N _1 -0.00; N _2 -0.00;
-----------------------------------------------------------------------------
@ 5 -108.954735972 1.52D-03 -2.08D-05 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.000167
@ MULPOP N _1 0.00; N _2 0.00;
-----------------------------------------------------------------------------
@ 6 -108.954736149 1.00D-04 -1.77D-07 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.000160
@ MULPOP N _1 -0.00; N _2 -0.00;
-----------------------------------------------------------------------------
@ 7 -108.954736150 7.08D-06 -4.89D-10 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.000161
@ MULPOP N _1 0.00; N _2 0.00;
-----------------------------------------------------------------------------
@ 8 -108.954736150 7.63D-07 -3.95D-12 3 1 1 0 2 0 0 0
@ *** DIIS converged in 8 iterations !
@ Converged SCF energy, gradient: -108.954736149735 7.63D-07
- total time used in SIRFCK : 0.00 seconds
*** SCF orbital energy analysis ***
Only the 20 lowest virtual orbital energies printed in each symmetry.
Number of electrons : 14
Orbital occupations : 3 1 1 0 2 0 0 0
Sym Hartree-Fock orbital energies
1 Ag -15.67534624 -1.50082164 -0.63001668 0.79236552 0.88309757
1.74467902 2.82771662 3.87136913
2 B3u -0.62583792 0.86002156 1.92376642
3 B2u -0.62583792 0.86002156 1.92376642
4 B1g 1.74467902
5 B1u -15.67097683 -0.76162132 0.60394315 1.16237711 1.63386106
2.32644356 3.37740965 4.24708564
6 B2g 0.19659161 1.06024163 3.04044338
7 B3g 0.19659161 1.06024163 3.04044338
8 Au 2.32644356
E(LUMO) : 0.19659161 au (symmetry 7)
- E(HOMO) : -0.62583792 au (symmetry 3)
------------------------------------------
gap : 0.82242953 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.024 0.006
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep Ag in D2h )
@ Total charge of molecule: 0
@ Final HF energy: -108.954736149735
@ Nuclear repulsion: 24.500000000000
@ Electronic energy: -133.454736149735
@ Final gradient norm: 0.000000763309
Date and time (Linux) : Wed Oct 9 09:07:52 2019
Host name : nazare014.cluster
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 9Oct19 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (Ag )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :s 0.7070 -0.0127 -0.0110 -0.2630 -0.3297 0.0000 -0.3155
2 N :s 0.0033 0.6596 0.1965 -1.0002 -1.4345 0.0000 -0.7362
3 N :s 0.0000 -0.2026 0.2349 0.9616 1.9204 -0.0000 0.9968
4 N :pz -0.0023 -0.3346 0.6679 0.5018 -0.5913 -0.0000 0.4835
5 N :pz 0.0015 0.1213 -0.1013 -1.1320 0.6951 0.0000 -0.8157
6 N :dxx -0.0009 -0.0065 0.0035 -0.0385 -0.0993 -0.3234 -0.3984
7 N :dyy -0.0009 -0.0065 0.0035 -0.0385 -0.0993 0.3234 -0.3984
8 N :dzz -0.0004 0.0189 -0.0180 -0.0915 -0.1124 0.0000 0.3294
Orbital 8
1 N :s 0.3736
2 N :s 2.6693
3 N :s -0.7341
4 N :pz -0.2019
5 N :pz 0.1667
6 N :dxx -0.4581
7 N :dyy -0.4581
8 N :dzz -0.6654
Molecular orbitals for symmetry species 2 (B3u)
------------------------------------------------
Orbital 1 2 3
1 N :px 0.6342 -0.9287 0.4549
2 N :px -0.0454 1.0479 -0.2892
3 N :dxz -0.0485 0.1040 0.5962
Molecular orbitals for symmetry species 3 (B2u)
------------------------------------------------
Orbital 1 2 3
1 N :py 0.6342 -0.9287 0.4549
2 N :py -0.0454 1.0479 -0.2892
3 N :dyz -0.0485 0.1040 0.5962
Molecular orbitals for symmetry species 4 (B1g)
------------------------------------------------
Orbital 1
1 N :dxy 0.6468
Molecular orbitals for symmetry species 5 (B1u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :s 0.7081 0.0009 0.0172 0.2899 -0.6448 0.0000 0.2990
2 N :s 0.0044 0.6398 -0.3484 0.8484 -2.6740 0.0000 1.2395
3 N :s -0.0022 0.0629 -4.0973 -3.1216 8.6129 0.0000 2.1647
4 N :pz -0.0035 0.3311 0.0434 0.9537 0.4403 -0.0000 -1.8293
5 N :pz 0.0021 -0.0368 2.7473 0.2163 -3.2779 -0.0000 -0.6444
6 N :dxx -0.0008 0.0026 0.0065 0.0169 -0.1672 -0.3941 -0.2859
7 N :dyy -0.0008 0.0026 0.0065 0.0169 -0.1672 0.3941 -0.2859
8 N :dzz 0.0003 -0.0095 -0.0501 0.2225 0.0552 0.0000 0.7596
Orbital 8
1 N :s -0.1726
2 N :s 0.9104
3 N :s 3.8680
4 N :pz 0.6449
5 N :pz -1.6645
6 N :dxx -0.6490
7 N :dyy -0.6490
8 N :dzz -0.7051
Molecular orbitals for symmetry species 6 (B2g)
------------------------------------------------
Orbital 1 2 3
1 N :px 0.6235 1.0852 -0.4504
2 N :px 0.4254 -1.6849 -0.2803
3 N :dxz 0.0127 0.0848 1.1479
Molecular orbitals for symmetry species 7 (B3g)
------------------------------------------------
Orbital 1 2 3
1 N :py 0.6235 1.0852 -0.4504
2 N :py 0.4254 -1.6849 -0.2803
3 N :dyz 0.0127 0.0848 1.1479
Molecular orbitals for symmetry species 8 (Au )
------------------------------------------------
Orbital 1
1 N :dxy 0.7882
Total CPU time used in SIRIUS : 0.05 seconds
Total wall time used in SIRIUS : 0.01 seconds
Date and time (Linux) : Wed Oct 9 09:07:52 2019
Host name : nazare014.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
I am freezing!
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -15.6753
Freezing HF-orbital 16 of symmetry 5 and with orbital energy -15.6710
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 : -109.2539563459757375
Iter. 1: Coupled cluster CC2 energy : -109.2538330600695247
Iter. 2: Coupled cluster CC2 energy : -109.2577181520227612
Iter. 3: Coupled cluster CC2 energy : -109.2581876737848887
Iter. 4: Coupled cluster CC2 energy : -109.2581753961628408
Iter. 5: Coupled cluster CC2 energy : -109.2581767847678123
Iter. 6: Coupled cluster CC2 energy : -109.2581769644552878
Iter. 7: Coupled cluster CC2 energy : -109.2581769639356537
CC2 energy converged to within 0.10D-07 is -109.258176963936
Final 2-norm of the CC vector function: 2.63169273D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -108.9547361497
Total MP2 energy: -109.2539563460
Total CC2 energy: -109.2581769639
+--------------------------------------------+
! 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. 11
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.9507416513 25.8709963587
2 1.0008410603 27.2342706257
3 1.0664786343 29.0203598706
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.307435312608249
@@ 1 2 -108.257335903607881
@@ 1 3 -108.191698329600754
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 25.8710 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9596 %
Double Excitation Contribution : 6.0404 %
||T1||/||T2|| : 3.9440
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 1 | 15 | | 0.942709 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 2 1 2 2 | 8 7 | 455 | 0.055709 |
| 6 5 2 1 | 1 1 1 2 | 13 7 | 505 | 0.116845 |
| 7 5 3 1 | 1 1 1 2 | 16 7 | 547 | 0.116852 |
| 1 5 5 1 | 2 1 1 2 | 20 7 | 617 | -0.051391 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9601
Printed all single excitations greater than 0.193866
Printed all double excitations greater than 0.049155
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 27.2343 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9484 %
Double Excitation Contribution : 4.0516 %
||T1||/||T2|| : 4.8663
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 | | 0.938452 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 7 6 | 27 | -0.043484 |
| 6 5 2 1 | 1 1 1 2 | 13 7 | 505 | 0.042130 |
| 7 5 3 1 | 1 1 1 2 | 16 7 | 547 | 0.042128 |
| 1 5 5 1 | 1 2 1 2 | 19 8 | 599 | 0.048467 |
| 1 6 5 2 | 1 1 1 1 | 19 13 | 604 | 0.093574 |
| 1 7 5 3 | 1 1 1 1 | 19 16 | 607 | 0.093574 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9518
Printed all single excitations greater than 0.195906
Printed all double excitations greater than 0.040257
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.0204 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4344 %
Double Excitation Contribution : 5.5656 %
||T1||/||T2|| : 4.1192
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 | | 0.878600 |
| 2 2 | 1 1 | 11 | | -0.269926 |
| 3 3 | 1 1 | 13 | | -0.269995 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 2 | 13 7 | 505 | -0.049657 |
| 7 5 3 1 | 1 1 1 2 | 16 7 | 547 | -0.049654 |
| 1 6 5 2 | 2 1 1 1 | 20 13 | 623 | 0.094068 |
| 1 7 5 3 | 2 1 1 1 | 20 16 | 626 | 0.094069 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9697
Printed all single excitations greater than 0.194355
Printed all double excitations greater than 0.047183
--------------------------
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. 11
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8841494652 24.0589307958
2 0.9670730162 26.3153954042
3 0.9993871672 27.1947081809
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.374027498766466
@@ 1 2 -108.291103947686494
@@ 1 3 -108.258789796744935
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 24.0589 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0733 %
Double Excitation Contribution (+/-): 0.2720 % / 0.6547 %
||T1||/||T2|| : 10.3400
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 | | -0.330292 |
| 1 1 | 2 2 | 7 | | 0.321762 |
| 5 5 | 1 1 | 15 | | 0.860987 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 2 | 13 7 | (+) 505 | 0.023738 |
| 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.035521 |
| 7 5 3 1 | 1 1 1 2 | 16 7 | (+) 547 | 0.023738 |
| 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | 0.035521 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.199071
Printed all double excitations greater than 0.019253
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.3154 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7589 %
Double Excitation Contribution (+/-): 0.4275 % / 0.8136 %
||T1||/||T2|| : 8.9204
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 | | 0.837224 |
| 1 1 | 2 2 | 7 | | 0.380722 |
| 2 2 | 1 1 | 11 | | 0.244181 |
| 3 3 | 1 1 | 13 | | 0.244180 |
+-----------------------------------------------------------------------------+
| 6 1 5 2 | 1 1 1 1 | 11 5 | (+) 270 | -0.032941 |
| 7 1 5 3 | 1 1 1 1 | 11 6 | (+) 362 | -0.032942 |
| 1 5 5 1 | 1 2 1 2 | 19 8 | (-) 599 | -0.022631 |
| 1 6 5 2 | 1 1 1 1 | 19 13 | (-) 604 | -0.040815 |
| 1 7 5 3 | 1 1 1 1 | 19 16 | (-) 607 | -0.040815 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.198755
Printed all double excitations greater than 0.022281
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.1947 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4762 %
Double Excitation Contribution (+/-): 0.9474 % / 1.5764 %
||T1||/||T2|| : 6.2147
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 | | 0.414542 |
| 1 1 | 2 2 | 7 | | -0.666904 |
| 2 2 | 1 1 | 11 | | -0.266861 |
| 3 3 | 1 1 | 13 | | -0.266856 |
| 5 5 | 1 1 | 15 | | 0.447263 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 2 | 13 7 | (+) 505 | 0.045434 |
| 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.054184 |
| 7 5 3 1 | 1 1 1 2 | 16 7 | (+) 547 | 0.045434 |
| 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | 0.054182 |
| 1 6 5 2 | 2 1 1 1 | 20 13 | (-) 623 | 0.040720 |
| 1 7 5 3 | 2 1 1 1 | 20 16 | (-) 626 | 0.040719 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9861
Printed all single excitations greater than 0.197460
Printed all double excitations greater than 0.031773
*******************************************************************************
--------------------------
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. 5
Start vector guessed from diagonal
... selected element no. 3
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5452337076 14.8365639017
2 1.0104403636 27.4954809555
3 1.0666208165 29.0242288452
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.712943256338164
@@ 2 2 -108.247736600324956
@@ 2 3 -108.191556147395175
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.8366 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.5886 %
Double Excitation Contribution : 6.4114 %
||T1||/||T2|| : 3.8206
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 | | 0.959364 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 2 6 1 1 | 2 6 | 428 | 0.057052 |
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.149770 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.119141 |
| 8 5 3 1 | 1 1 1 1 | 13 1 | 364 | 0.053267 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9814
Printed all single excitations greater than 0.193482
Printed all double excitations greater than 0.050642
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 27.4955 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1123 %
Double Excitation Contribution : 4.8877 %
||T1||/||T2|| : 4.4113
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 | | 0.972673 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 2 1 2 | 3 8 | 459 | 0.057469 |
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.045326 |
| 2 5 5 1 | 2 1 1 2 | 15 7 | 456 | 0.070193 |
| 5 1 2 5 | 1 3 1 1 | 7 21 | 658 | 0.050082 |
| 5 1 2 5 | 6 3 1 1 | 12 21 | 663 | 0.087344 |
| 2 1 5 5 | 2 3 1 1 | 15 21 | 666 | 0.087821 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9870
Printed all single excitations greater than 0.195051
Printed all double excitations greater than 0.044216
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.0242 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1380 %
Double Excitation Contribution : 1.8620 %
||T1||/||T2|| : 7.2599
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 | | 0.979353 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 3 1 2 | 2 8 | 93 | -0.033186 |
| 6 1 5 1 | 3 2 1 2 | 13 7 | 91 | -0.049918 |
| 1 5 2 5 | 2 2 1 1 | 6 16 | 201 | 0.028510 |
| 6 5 1 1 | 1 5 1 2 | 1 11 | 502 | 0.033064 |
| 6 5 1 1 | 1 5 2 2 | 4 11 | 505 | 0.031676 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9827
Printed all single excitations greater than 0.198129
Printed all double excitations greater than 0.027291
*******************************************************************************
--------------------------
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. 5
Start vector guessed from diagonal
... selected element no. 3
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4402890715 11.9808750885
2 0.9858139644 26.8253625454
3 1.0251504402 27.8957625003
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.817887892419662
@@ 2 2 -108.272362999514115
@@ 2 3 -108.233026523773447
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.9809 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6715 %
Double Excitation Contribution (+/-): 0.3437 % / 0.9848 %
||T1||/||T2|| : 8.6182
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 | | 0.983731 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 2 6 1 1 | 2 6 | (-) 428 | -0.026977 |
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.039273 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.039282 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | -0.053502 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9871
Printed all single excitations greater than 0.198667
Printed all double excitations greater than 0.023052
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.8254 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5671 %
Double Excitation Contribution (+/-): 0.4479 % / 0.9849 %
||T1||/||T2|| : 8.2940
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 | | 0.227371 |
| 2 1 | 1 2 | 3 | | 0.939124 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 1 3 2 1 | 3 17 | (+) 211 | -0.034638 |
| 8 1 5 3 | 1 4 1 1 | 7 9 | (+) 323 | -0.028917 |
| 6 5 1 1 | 3 2 1 2 | 3 8 | (-) 459 | -0.024140 |
| 2 5 5 1 | 2 1 1 2 | 15 7 | (-) 456 | -0.029426 |
| 5 1 2 5 | 6 3 1 1 | 12 21 | (-) 663 | -0.040274 |
| 2 1 5 5 | 2 3 1 1 | 15 21 | (-) 666 | -0.040080 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9697
Printed all single excitations greater than 0.198562
Printed all double excitations greater than 0.023940
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.8958 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4521 %
Double Excitation Contribution (+/-): 0.1276 % / 0.4203 %
||T1||/||T2|| : 13.4723
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 | | 0.942570 |
| 2 1 | 1 2 | 3 | | -0.264804 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 3 1 2 | 2 8 | (-) 93 | 0.015597 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9792
Printed all single excitations greater than 0.199451
Printed all double excitations greater than 0.014805
*******************************************************************************
--------------------------
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. 6
Start vector guessed from diagonal
... selected element no. 3
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5452337076 14.8365639017
2 1.0104403636 27.4954809555
3 1.0666208165 29.0242288452
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.712943256338164
@@ 3 2 -108.247736600324941
@@ 3 3 -108.191556147395190
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.8366 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.5886 %
Double Excitation Contribution : 6.4114 %
||T1||/||T2|| : 3.8206
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 | | 0.959364 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 1 2 1 1 | 1 2 | 367 | 0.053267 |
| 7 5 1 1 | 2 6 1 1 | 2 6 | 428 | 0.057052 |
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.119141 |
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.149770 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9814
Printed all single excitations greater than 0.193482
Printed all double excitations greater than 0.050642
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 27.4955 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1123 %
Double Excitation Contribution : 4.8877 %
||T1||/||T2|| : 4.4113
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 | | 0.972673 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 3 2 1 2 | 3 8 | 459 | 0.070193 |
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.045326 |
| 3 5 5 1 | 2 1 1 2 | 15 7 | 456 | 0.057469 |
| 8 1 2 5 | 1 3 1 1 | 7 21 | 658 | 0.050082 |
| 5 1 3 5 | 5 3 1 1 | 12 21 | 663 | 0.087821 |
| 3 1 5 5 | 2 3 1 1 | 15 21 | 666 | 0.087344 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9870
Printed all single excitations greater than 0.195051
Printed all double excitations greater than 0.044216
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.0242 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1380 %
Double Excitation Contribution : 1.8620 %
||T1||/||T2|| : 7.2599
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 | | 0.979353 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 2 4 1 2 | 7 9 | 111 | -0.033186 |
| 1 1 3 1 | 4 4 1 2 | 9 9 | 113 | -0.049918 |
| 1 5 3 5 | 1 2 1 1 | 6 16 | 201 | 0.028510 |
| 5 5 3 1 | 2 6 1 2 | 9 12 | 525 | 0.031676 |
| 5 5 3 1 | 5 6 1 2 | 12 12 | 528 | 0.033064 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9827
Printed all single excitations greater than 0.198129
Printed all double excitations greater than 0.027291
*******************************************************************************
--------------------------
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. 6
Start vector guessed from diagonal
... selected element no. 3
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4402890715 11.9808750885
2 0.9858139644 26.8253625454
3 1.0251504402 27.8957625003
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.817887892419648
@@ 3 2 -108.272362999514101
@@ 3 3 -108.233026523773447
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.9809 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6715 %
Double Excitation Contribution (+/-): 0.3437 % / 0.9848 %
||T1||/||T2|| : 8.6182
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 | | 0.983731 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 2 6 1 1 | 2 6 | (-) 428 | -0.026977 |
| 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.053502 |
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.039273 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.039282 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9871
Printed all single excitations greater than 0.198667
Printed all double excitations greater than 0.023052
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.8254 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5671 %
Double Excitation Contribution (+/-): 0.4479 % / 0.9849 %
||T1||/||T2|| : 8.2940
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 | | 0.227371 |
| 3 1 | 1 2 | 3 | | 0.939124 |
+-----------------------------------------------------------------------------+
| 4 5 2 5 | 1 3 1 1 | 5 17 | (+) 213 | -0.034638 |
| 4 1 1 2 | 1 2 2 1 | 2 6 | (+) 297 | -0.028917 |
| 7 5 1 1 | 3 2 1 2 | 3 8 | (-) 459 | -0.029426 |
| 3 5 5 1 | 2 1 1 2 | 15 7 | (-) 456 | -0.024140 |
| 5 1 3 5 | 5 3 1 1 | 12 21 | (-) 663 | -0.040080 |
| 3 1 5 5 | 2 3 1 1 | 15 21 | (-) 666 | -0.040274 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9697
Printed all single excitations greater than 0.198562
Printed all double excitations greater than 0.023940
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.8958 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4521 %
Double Excitation Contribution (+/-): 0.1276 % / 0.4203 %
||T1||/||T2|| : 13.4723
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 | | 0.942570 |
| 3 1 | 1 2 | 3 | | -0.264804 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 2 4 1 2 | 7 9 | (-) 111 | 0.015597 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9792
Printed all single excitations greater than 0.199451
Printed all double excitations greater than 0.014805
*******************************************************************************
--------------------------
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. 5
Start vector guessed from diagonal
... selected element no. 3
Start vector guessed from diagonal
... selected element no.672
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.0745605154 29.2402790416
2 1.0777911246 29.3281883895
3 1.6198735347 44.0790011235
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.183616448529335
@@ 4 2 -108.180385839338840
@@ 4 3 -107.638303429264852
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 29.2403 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3888 %
Double Excitation Contribution : 3.6112 %
||T1||/||T2|| : 5.1664
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 | | 0.694046 |
| 3 2 | 1 1 | 3 | | 0.694022 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 4 1 2 | 1 10 | 616 | 0.048132 |
| 7 5 2 1 | 2 4 1 2 | 4 10 | 619 | 0.057618 |
| 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | 0.042119 |
| 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | 0.042120 |
| 8 7 1 3 | 1 3 1 1 | 1 18 | 688 | 0.048133 |
| 6 7 3 3 | 2 2 1 1 | 7 17 | 685 | 0.057620 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9890
Printed all single excitations greater than 0.196356
Printed all double excitations greater than 0.038006
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 29.3282 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7509 %
Double Excitation Contribution : 3.2491 %
||T1||/||T2|| : 5.4569
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 | | -0.695375 |
| 3 2 | 1 1 | 3 | | 0.695381 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 4 1 2 | 1 10 | 616 | 0.048285 |
| 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | 0.036631 |
| 7 5 2 1 | 2 4 1 2 | 4 10 | 619 | 0.051587 |
| 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | 0.036633 |
| 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | -0.036632 |
| 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | -0.036632 |
| 8 7 1 3 | 1 3 1 1 | 1 18 | 688 | -0.048285 |
| 6 7 3 3 | 2 2 1 1 | 7 17 | 685 | -0.051588 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9912
Printed all single excitations greater than 0.196724
Printed all double excitations greater than 0.036050
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 44.0790 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.0508 %
Double Excitation Contribution : 93.9492 %
||T1||/||T2|| : 0.2538
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 | | 0.052704 |
| 2 3 | 2 1 | 6 | | 0.165688 |
| 3 2 | 1 1 | 3 | | 0.052704 |
| 3 2 | 2 1 | 4 | | 0.165683 |
+-----------------------------------------------------------------------------+
| 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | -0.445276 |
| 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | -0.520405 |
| 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | -0.520860 |
| 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | -0.444867 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9994
Printed all single excitations greater than 0.049197
Printed all double excitations greater than 0.193855
*******************************************************************************
--------------------------
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. 5
Start vector guessed from diagonal
... selected element no. 3
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 1.0528845140 28.6504450405
2 1.0780794059 29.3360329234
3 1.6228593616 44.1602496080
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.205292449885945
@@ 4 2 -108.180097558013827
@@ 4 3 -107.635317602308831
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 28.6504 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1483 %
Double Excitation Contribution (+/-): 0.1444 % / 0.7073 %
||T1||/||T2|| : 10.7893
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 | | 0.703948 |
| 3 2 | 1 1 | 3 | | 0.703949 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 4 1 2 | 1 10 | (-) 616 | -0.020906 |
| 7 5 2 1 | 2 4 1 2 | 4 10 | (-) 619 | -0.025637 |
| 8 7 1 3 | 1 3 1 1 | 1 18 | (-) 688 | -0.020907 |
| 6 7 3 3 | 2 2 1 1 | 7 17 | (-) 685 | -0.025640 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9966
Printed all single excitations greater than 0.199146
Printed all double excitations greater than 0.018458
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 29.3360 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0000 %
Double Excitation Contribution (+/-): 0.1521 % / 0.8479 %
||T1||/||T2|| : 9.9500
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 | | -0.703414 |
| 3 2 | 1 1 | 3 | | 0.703420 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 4 1 2 | 1 10 | (-) 616 | -0.021279 |
| 7 5 2 1 | 2 4 1 2 | 4 10 | (-) 619 | -0.029238 |
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.021319 |
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | 0.021319 |
| 8 7 1 3 | 1 3 1 1 | 1 18 | (-) 688 | 0.021281 |
| 6 7 3 3 | 2 2 1 1 | 7 17 | (-) 685 | 0.029240 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9966
Printed all single excitations greater than 0.198998
Printed all double excitations greater than 0.020000
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 44.1602 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 18.6038 %
Double Excitation Contribution (+/-): 0.0302 % / 81.3661 %
||T1||/||T2|| : 0.4781
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 | | 0.091418 |
| 2 3 | 2 1 | 6 | | 0.290979 |
| 3 2 | 1 1 | 3 | | -0.091412 |
| 3 2 | 2 1 | 4 | | -0.290956 |
+-----------------------------------------------------------------------------+
| 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | -0.368475 |
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.520211 |
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | 0.520242 |
| 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | 0.368519 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9994
Printed all single excitations greater than 0.086264
Printed all double excitations greater than 0.180440
*******************************************************************************
--------------------------
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. 16
Start vector guessed from diagonal
... selected element no. 13
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 0.4384270621 11.9302072350
2 0.6501514168 17.6915199964
3 0.8297049326 22.5774197015
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -108.819749901830662
@@ 5 2 -108.608025547165070
@@ 5 3 -108.428472031348264
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.9302 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1677 %
Double Excitation Contribution : 1.8323 %
||T1||/||T2|| : 7.3195
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 | | -0.696032 |
| 7 3 | 1 1 | 16 | | 0.696032 |
+-----------------------------------------------------------------------------+
| 7 2 3 2 | 3 2 1 1 | 18 12 | 271 | -0.032422 |
| 1 2 5 2 | 4 1 1 1 | 22 11 | 252 | 0.030900 |
| 6 3 2 3 | 3 2 1 1 | 15 14 | 314 | -0.030900 |
| 5 5 1 5 | 5 1 2 1 | 11 15 | 333 | 0.032422 |
| 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | -0.035355 |
| 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | -0.030134 |
| 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | 0.035355 |
| 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | 0.030134 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9886
Printed all single excitations greater than 0.198159
Printed all double excitations greater than 0.027073
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.6915 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8965 %
Double Excitation Contribution : 2.1035 %
||T1||/||T2|| : 6.8220
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 | | 0.673993 |
| 7 3 | 1 1 | 16 | | 0.673993 |
+-----------------------------------------------------------------------------+
| 7 2 3 2 | 3 2 1 1 | 18 12 | 271 | 0.032360 |
| 1 2 5 2 | 4 1 1 1 | 22 11 | 252 | -0.030992 |
| 6 3 2 3 | 3 2 1 1 | 15 14 | 314 | -0.030992 |
| 5 5 1 5 | 5 1 2 1 | 11 15 | 333 | 0.032360 |
| 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | 0.035151 |
| 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | 0.033631 |
| 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | 0.035151 |
| 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | 0.033631 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9577
Printed all single excitations greater than 0.197885
Printed all double excitations greater than 0.029007
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.5774 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4329 %
Double Excitation Contribution : 4.5671 %
||T1||/||T2|| : 4.5712
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 7 | | 0.970838 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 6 1 2 2 | 12 6 | 127 | -0.058574 |
| 7 1 3 1 | 2 2 1 2 | 17 7 | 155 | 0.056447 |
| 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | 0.093135 |
| 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | 0.093135 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9831
Printed all single excitations greater than 0.195380
Printed all double excitations greater than 0.042741
*******************************************************************************
--------------------------
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. 16
Start vector guessed from diagonal
... selected element no. 13
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 0.3333134459 9.0699202399
2 0.3780180069 10.2863932248
3 0.7833111240 21.3149799524
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -108.924863517993231
@@ 5 2 -108.880158957006742
@@ 5 3 -108.474865839888452
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.0699 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6055 %
Double Excitation Contribution (+/-): 0.1271 % / 0.2675 %
||T1||/||T2|| : 15.8894
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 | | 0.695431 |
| 7 3 | 1 1 | 16 | | 0.695431 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 5 1 2 1 | 11 1 | (-) 11 | -0.002899 |
| 5 1 1 1 | 5 3 1 1 | 5 3 | (-) 51 | -0.003476 |
| 5 1 1 1 | 1 3 2 1 | 7 3 | (-) 53 | -0.003476 |
| 6 1 2 1 | 1 1 1 1 | 13 1 | (-) 13 | -0.002899 |
| 6 1 2 1 | 1 2 1 2 | 13 7 | (-) 151 | 0.005162 |
| 6 1 2 1 | 2 2 1 2 | 14 7 | (-) 152 | -0.005300 |
| 6 1 2 1 | 3 2 1 2 | 15 7 | (-) 153 | 0.005162 |
| 7 1 3 1 | 1 2 1 2 | 16 7 | (-) 154 | -0.005300 |
| 5 2 1 2 | 5 1 2 1 | 11 11 | (+) 241 | -0.003870 |
| 5 2 1 2 | 1 2 1 1 | 1 12 | (-) 254 | -0.004751 |
| 5 2 1 2 | 2 2 2 1 | 8 12 | (-) 261 | -0.002729 |
| 6 2 2 2 | 1 1 1 1 | 13 11 | (+) 243 | 0.003154 |
| 6 2 2 2 | 1 2 1 1 | 13 12 | (+) 266 | -0.003108 |
| 6 2 2 2 | 1 2 1 1 | 13 12 | (-) 266 | 0.003092 |
| 6 2 2 2 | 2 2 1 1 | 14 12 | (+) 267 | 0.004740 |
| 6 2 2 2 | 2 2 1 1 | 14 12 | (-) 267 | -0.006658 |
| 7 2 3 2 | 1 1 1 1 | 16 11 | (-) 246 | -0.004330 |
| 1 2 5 2 | 3 1 1 1 | 21 11 | (-) 251 | 0.011609 |
| 1 2 5 2 | 4 1 1 1 | 22 11 | (-) 252 | -0.004548 |
| 1 2 5 2 | 5 1 1 1 | 23 11 | (-) 253 | 0.009938 |
| 1 2 5 2 | 1 2 1 1 | 19 12 | (-) 272 | -0.003317 |
| 1 2 5 2 | 3 2 1 1 | 21 12 | (-) 274 | -0.003178 |
| 1 2 5 2 | 4 2 1 1 | 22 12 | (-) 275 | -0.005273 |
| 1 2 5 2 | 5 2 1 1 | 23 12 | (-) 276 | 0.002841 |
| 5 3 1 3 | 1 1 1 1 | 1 13 | (-) 277 | -0.003023 |
| 5 3 1 3 | 2 2 1 1 | 2 14 | (+) 301 | -0.003870 |
| 5 3 1 3 | 4 2 1 1 | 4 14 | (+) 303 | -0.003154 |
| 5 3 1 3 | 1 2 2 1 | 7 14 | (-) 306 | -0.004330 |
| 5 3 1 3 | 6 2 2 1 | 12 14 | (+) 311 | 0.003422 |
| 5 3 1 3 | 6 2 2 1 | 12 14 | (-) 311 | 0.009938 |
| 6 3 2 3 | 1 2 1 1 | 13 14 | (+) 312 | -0.010141 |
| 6 3 2 3 | 1 2 1 1 | 13 14 | (-) 312 | -0.004751 |
| 6 3 2 3 | 2 2 1 1 | 14 14 | (-) 313 | 0.011609 |
| 6 3 2 3 | 3 2 1 1 | 15 14 | (-) 314 | -0.004548 |
| 1 3 5 3 | 4 2 1 1 | 22 14 | (-) 321 | -0.002729 |
| 5 5 1 5 | 4 1 1 1 | 4 15 | (+) 326 | -0.003108 |
| 5 5 1 5 | 4 1 1 1 | 4 15 | (-) 326 | 0.003092 |
| 5 5 1 5 | 5 1 1 1 | 5 15 | (+) 327 | 0.004740 |
| 5 5 1 5 | 5 1 1 1 | 5 15 | (-) 327 | -0.006658 |
| 5 5 1 5 | 3 1 2 1 | 9 15 | (+) 331 | 0.010710 |
| 5 5 1 5 | 4 1 2 1 | 10 15 | (+) 332 | -0.003356 |
| 5 5 1 5 | 4 1 2 1 | 10 15 | (-) 332 | -0.003178 |
| 5 5 1 5 | 6 1 2 1 | 12 15 | (-) 334 | -0.003317 |
| 5 5 1 5 | 1 4 1 1 | 1 18 | (-) 392 | 0.004018 |
| 5 5 1 5 | 2 4 1 1 | 2 18 | (-) 393 | -0.004808 |
| 5 5 1 5 | 3 4 1 1 | 3 18 | (-) 394 | 0.004018 |
| 6 5 2 5 | 1 1 1 1 | 13 15 | (-) 335 | -0.005273 |
| 6 5 2 5 | 2 1 1 1 | 14 15 | (-) 336 | 0.002841 |
| 6 5 2 5 | 3 1 1 1 | 15 15 | (-) 337 | -0.003023 |
| 1 5 5 5 | 5 3 1 1 | 23 17 | (-) 391 | -0.004808 |
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 461 | 0.003652 |
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 462 | 0.003917 |
| 6 2 1 1 | 1 1 2 1 | 4 1 | (-) 464 | -0.004634 |
| 6 2 1 1 | 2 1 2 1 | 5 1 | (-) 465 | -0.002867 |
| 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 506 | 0.005217 |
| 6 2 1 1 | 1 2 2 2 | 4 4 | (-) 509 | -0.005217 |
| 5 2 2 1 | 1 1 1 1 | 7 1 | (-) 467 | 0.009064 |
| 5 2 2 1 | 2 1 1 1 | 8 1 | (-) 468 | 0.003041 |
| 5 2 2 1 | 4 1 1 1 | 10 1 | (-) 470 | -0.009064 |
| 5 2 2 1 | 5 1 1 1 | 11 1 | (-) 471 | -0.004463 |
| 5 2 2 1 | 5 1 1 2 | 11 3 | (+) 501 | -0.003362 |
| 8 2 3 1 | 1 1 1 2 | 13 3 | (-) 503 | -0.002889 |
| 6 1 1 2 | 2 2 2 1 | 5 6 | (+) 540 | -0.002644 |
| 6 1 1 2 | 3 3 1 1 | 3 7 | (+) 553 | -0.002550 |
| 6 1 1 2 | 1 3 2 1 | 4 7 | (+) 554 | -0.003144 |
| 6 1 1 2 | 2 3 2 1 | 5 7 | (+) 555 | 0.006261 |
| 6 1 1 2 | 1 4 1 1 | 1 8 | (+) 566 | -0.002666 |
| 6 1 1 2 | 1 5 1 1 | 1 9 | (-) 581 | -0.002881 |
| 5 1 2 2 | 6 3 1 1 | 12 7 | (+) 562 | 0.003552 |
| 5 1 2 2 | 6 3 1 1 | 12 7 | (-) 562 | -0.004528 |
| 5 1 2 2 | 4 4 1 1 | 10 8 | (-) 575 | -0.003329 |
| 5 1 2 2 | 2 5 1 1 | 8 9 | (-) 588 | -0.008707 |
| 8 1 3 2 | 1 3 1 1 | 13 7 | (+) 563 | 0.002884 |
| 2 1 5 2 | 1 2 1 1 | 14 6 | (+) 549 | 0.003947 |
| 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | -0.007217 |
| 2 1 5 2 | 2 2 1 1 | 15 6 | (+) 550 | -0.002872 |
| 6 6 1 5 | 2 2 1 1 | 2 12 | (-) 627 | 0.008707 |
| 5 6 2 5 | 4 1 1 1 | 10 11 | (-) 620 | 0.002881 |
| 5 6 2 5 | 4 2 1 1 | 10 12 | (+) 635 | 0.002993 |
| 5 6 2 5 | 2 3 1 1 | 8 13 | (+) 648 | -0.002829 |
| 8 6 3 5 | 1 1 1 1 | 13 11 | (+) 623 | 0.007974 |
| 8 6 3 5 | 1 3 1 1 | 13 13 | (-) 653 | 0.003810 |
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 656 | 0.003652 |
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 657 | 0.003917 |
| 7 3 1 1 | 1 1 2 1 | 4 1 | (-) 659 | -0.004634 |
| 7 3 1 1 | 2 1 2 1 | 5 1 | (-) 660 | -0.009064 |
| 7 3 1 1 | 3 1 2 1 | 6 1 | (-) 661 | -0.002867 |
| 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 702 | -0.005217 |
| 5 3 3 1 | 1 1 1 1 | 8 1 | (-) 663 | -0.009064 |
| 5 3 3 1 | 2 1 1 1 | 9 1 | (-) 664 | 0.003041 |
| 5 3 3 1 | 4 1 1 1 | 11 1 | (-) 666 | -0.004463 |
| 5 3 3 1 | 4 1 1 2 | 11 3 | (+) 696 | -0.003362 |
| 5 3 3 1 | 6 1 1 2 | 13 3 | (-) 698 | -0.002889 |
| 3 3 5 1 | 1 1 1 2 | 14 3 | (-) 699 | -0.005217 |
| 7 1 1 3 | 3 2 1 1 | 3 7 | (+) 748 | -0.002644 |
| 7 1 1 3 | 1 3 1 1 | 1 8 | (+) 761 | -0.002550 |
| 7 1 1 3 | 2 3 1 1 | 2 8 | (+) 762 | -0.003144 |
| 7 1 1 3 | 3 3 1 1 | 3 8 | (+) 763 | 0.006261 |
| 7 1 1 3 | 3 5 2 1 | 6 10 | (-) 796 | 0.008707 |
| 8 1 2 3 | 1 1 1 1 | 7 6 | (-) 737 | 0.002881 |
| 5 1 3 3 | 5 2 1 1 | 12 7 | (+) 757 | 0.003947 |
| 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.007217 |
| 5 1 3 3 | 6 2 1 1 | 13 7 | (+) 758 | -0.002872 |
| 5 1 3 3 | 3 3 1 1 | 10 8 | (+) 770 | 0.003552 |
| 5 1 3 3 | 3 3 1 1 | 10 8 | (-) 770 | -0.004528 |
| 5 1 3 3 | 4 3 1 1 | 11 8 | (+) 771 | 0.002884 |
| 5 1 3 3 | 1 4 1 1 | 8 9 | (-) 783 | -0.003329 |
| 3 1 5 3 | 1 1 1 1 | 14 6 | (-) 744 | 0.008707 |
| 3 1 5 3 | 1 3 1 1 | 14 8 | (+) 774 | -0.002666 |
| 3 1 5 3 | 1 4 1 1 | 14 9 | (-) 789 | 0.002881 |
| 3 1 5 3 | 2 4 1 1 | 15 9 | (+) 790 | -0.007974 |
| 5 7 3 5 | 4 2 1 1 | 11 12 | (+) 831 | 0.002993 |
| 5 7 3 5 | 2 3 1 1 | 9 13 | (+) 844 | -0.002829 |
| 5 7 3 5 | 6 3 1 1 | 13 13 | (-) 848 | 0.003810 |
| 6 4 3 1 | 1 1 1 2 | 6 2 | (+) 865 | -0.003154 |
| 4 3 5 2 | 1 2 1 1 | 9 4 | (+) 886 | -0.003154 |
| 8 2 1 3 | 1 1 2 1 | 2 5 | (+) 888 | -0.003422 |
| 8 2 1 3 | 1 2 1 1 | 1 6 | (+) 896 | 0.003356 |
| 7 2 2 3 | 1 1 1 1 | 3 5 | (+) 889 | 0.010141 |
| 4 2 5 3 | 1 1 1 1 | 9 5 | (+) 895 | -0.010710 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9851
Printed all single excitations greater than 0.199605
Printed all double excitations greater than 0.002512
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.2864 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5848 %
Double Excitation Contribution (+/-): 0.1032 % / 0.3120 %
||T1||/||T2|| : 15.4873
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 | | -0.697886 |
| 7 3 | 1 1 | 16 | | 0.697886 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 5 3 1 1 | 5 3 | (-) 51 | 0.003524 |
| 5 1 1 1 | 1 3 2 1 | 7 3 | (-) 53 | -0.003524 |
| 6 1 2 1 | 1 2 1 2 | 13 7 | (-) 151 | -0.004958 |
| 6 1 2 1 | 2 2 1 2 | 14 7 | (-) 152 | 0.005525 |
| 6 1 2 1 | 3 2 1 2 | 15 7 | (-) 153 | 0.004958 |
| 7 1 3 1 | 1 2 1 2 | 16 7 | (-) 154 | -0.005525 |
| 5 2 1 2 | 5 1 2 1 | 11 11 | (+) 241 | 0.003946 |
| 5 2 1 2 | 1 2 1 1 | 1 12 | (-) 254 | -0.011955 |
| 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | -0.003028 |
| 5 2 1 2 | 2 2 2 1 | 8 12 | (-) 261 | 0.002870 |
| 6 2 2 2 | 1 1 1 1 | 13 11 | (+) 243 | -0.003438 |
| 6 2 2 2 | 1 2 1 1 | 13 12 | (+) 266 | 0.003181 |
| 6 2 2 2 | 1 2 1 1 | 13 12 | (-) 266 | -0.003209 |
| 6 2 2 2 | 2 2 1 1 | 14 12 | (+) 267 | -0.004988 |
| 6 2 2 2 | 2 2 1 1 | 14 12 | (-) 267 | 0.006620 |
| 7 2 3 2 | 1 1 1 1 | 16 11 | (+) 246 | -0.002771 |
| 7 2 3 2 | 1 1 1 1 | 16 11 | (-) 246 | 0.004412 |
| 1 2 5 2 | 3 1 1 1 | 21 11 | (-) 251 | -0.011806 |
| 1 2 5 2 | 4 1 1 1 | 22 11 | (-) 252 | 0.004598 |
| 1 2 5 2 | 5 1 1 1 | 23 11 | (-) 253 | 0.003397 |
| 1 2 5 2 | 1 2 1 1 | 19 12 | (-) 272 | 0.003400 |
| 1 2 5 2 | 2 2 1 1 | 20 12 | (-) 273 | 0.012584 |
| 1 2 5 2 | 3 2 1 1 | 21 12 | (-) 274 | -0.003817 |
| 1 2 5 2 | 4 2 1 1 | 22 12 | (-) 275 | 0.004978 |
| 1 2 5 2 | 5 2 1 1 | 23 12 | (-) 276 | -0.003147 |
| 5 3 1 3 | 1 1 1 1 | 1 13 | (-) 277 | 0.003053 |
| 5 3 1 3 | 2 2 1 1 | 2 14 | (+) 301 | -0.003946 |
| 5 3 1 3 | 4 2 1 1 | 4 14 | (+) 303 | -0.003438 |
| 5 3 1 3 | 1 2 2 1 | 7 14 | (+) 306 | 0.002771 |
| 5 3 1 3 | 1 2 2 1 | 7 14 | (-) 306 | -0.004412 |
| 5 3 1 3 | 6 2 2 1 | 12 14 | (+) 311 | -0.009460 |
| 5 3 1 3 | 6 2 2 1 | 12 14 | (-) 311 | -0.003397 |
| 6 3 2 3 | 1 2 1 1 | 13 14 | (+) 312 | 0.005840 |
| 6 3 2 3 | 1 2 1 1 | 13 14 | (-) 312 | 0.011955 |
| 6 3 2 3 | 2 2 1 1 | 14 14 | (-) 313 | 0.011806 |
| 6 3 2 3 | 3 2 1 1 | 15 14 | (-) 314 | -0.004598 |
| 7 3 3 3 | 3 1 1 1 | 18 13 | (-) 294 | -0.002617 |
| 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | 0.003028 |
| 1 3 5 3 | 4 2 1 1 | 22 14 | (-) 321 | -0.002870 |
| 5 5 1 5 | 4 1 1 1 | 4 15 | (+) 326 | -0.003181 |
| 5 5 1 5 | 4 1 1 1 | 4 15 | (-) 326 | 0.003209 |
| 5 5 1 5 | 5 1 1 1 | 5 15 | (+) 327 | 0.004988 |
| 5 5 1 5 | 5 1 1 1 | 5 15 | (-) 327 | -0.006620 |
| 5 5 1 5 | 3 1 2 1 | 9 15 | (-) 331 | -0.012584 |
| 5 5 1 5 | 4 1 2 1 | 10 15 | (+) 332 | 0.003449 |
| 5 5 1 5 | 4 1 2 1 | 10 15 | (-) 332 | 0.003817 |
| 5 5 1 5 | 6 1 2 1 | 12 15 | (-) 334 | -0.003400 |
| 5 5 1 5 | 1 2 2 1 | 7 16 | (-) 352 | 0.002617 |
| 5 5 1 5 | 1 4 1 1 | 1 18 | (-) 392 | -0.003994 |
| 5 5 1 5 | 2 4 1 1 | 2 18 | (-) 393 | -0.004635 |
| 5 5 1 5 | 3 4 1 1 | 3 18 | (-) 394 | 0.003994 |
| 6 5 2 5 | 1 1 1 1 | 13 15 | (-) 335 | -0.004978 |
| 6 5 2 5 | 2 1 1 1 | 14 15 | (-) 336 | 0.003147 |
| 6 5 2 5 | 3 1 1 1 | 15 15 | (-) 337 | -0.003053 |
| 1 5 5 5 | 5 3 1 1 | 23 17 | (-) 391 | 0.004635 |
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 461 | -0.003707 |
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 462 | -0.003986 |
| 6 2 1 1 | 1 1 2 1 | 4 1 | (-) 464 | 0.004700 |
| 6 2 1 1 | 2 1 2 1 | 5 1 | (-) 465 | 0.002986 |
| 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 506 | -0.005047 |
| 5 2 2 1 | 1 1 1 1 | 7 1 | (-) 467 | -0.009113 |
| 5 2 2 1 | 2 1 1 1 | 8 1 | (-) 468 | -0.003142 |
| 5 2 2 1 | 4 1 1 1 | 10 1 | (-) 470 | 0.004055 |
| 5 2 2 1 | 5 1 1 1 | 11 1 | (-) 471 | 0.004672 |
| 5 2 2 1 | 5 1 1 2 | 11 3 | (+) 501 | 0.003500 |
| 8 2 3 1 | 1 1 1 2 | 13 3 | (-) 503 | 0.002914 |
| 6 1 1 2 | 2 2 2 1 | 5 6 | (+) 540 | 0.002631 |
| 6 1 1 2 | 1 3 2 1 | 4 7 | (+) 554 | 0.003140 |
| 6 1 1 2 | 2 3 2 1 | 5 7 | (+) 555 | -0.006369 |
| 6 1 1 2 | 1 4 1 1 | 1 8 | (+) 566 | 0.002680 |
| 6 1 1 2 | 1 5 1 1 | 1 9 | (-) 581 | 0.002715 |
| 5 1 2 2 | 5 3 1 1 | 11 7 | (-) 561 | 0.003901 |
| 5 1 2 2 | 6 3 1 1 | 12 7 | (+) 562 | -0.003380 |
| 5 1 2 2 | 6 3 1 1 | 12 7 | (-) 562 | 0.004944 |
| 5 1 2 2 | 3 4 1 1 | 9 8 | (-) 574 | 0.002621 |
| 5 1 2 2 | 4 4 1 1 | 10 8 | (-) 575 | 0.003533 |
| 5 1 2 2 | 1 5 1 1 | 7 9 | (-) 587 | 0.003794 |
| 5 1 2 2 | 2 5 1 1 | 8 9 | (-) 588 | 0.008417 |
| 8 1 3 2 | 1 2 1 1 | 13 6 | (-) 548 | 0.004554 |
| 8 1 3 2 | 1 3 1 1 | 13 7 | (+) 563 | -0.002747 |
| 2 1 5 2 | 1 2 1 1 | 14 6 | (+) 549 | -0.003912 |
| 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | 0.008127 |
| 2 1 5 2 | 2 2 1 1 | 15 6 | (+) 550 | 0.003221 |
| 5 6 2 5 | 4 1 1 1 | 10 11 | (-) 620 | 0.002929 |
| 5 6 2 5 | 4 2 1 1 | 10 12 | (+) 635 | -0.003063 |
| 5 6 2 5 | 2 3 1 1 | 8 13 | (+) 648 | 0.002843 |
| 8 6 3 5 | 1 1 1 1 | 13 11 | (-) 623 | -0.003914 |
| 8 6 3 5 | 1 3 1 1 | 13 13 | (-) 653 | -0.003760 |
| 2 6 5 5 | 1 1 1 1 | 14 11 | (-) 624 | -0.002687 |
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 656 | 0.003707 |
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 657 | 0.003986 |
| 7 3 1 1 | 1 1 2 1 | 4 1 | (-) 659 | -0.004700 |
| 7 3 1 1 | 2 1 2 1 | 5 1 | (-) 660 | -0.004055 |
| 7 3 1 1 | 3 1 2 1 | 6 1 | (-) 661 | -0.002986 |
| 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 702 | -0.005047 |
| 5 3 3 1 | 1 1 1 1 | 8 1 | (-) 663 | -0.009113 |
| 5 3 3 1 | 2 1 1 1 | 9 1 | (-) 664 | 0.003142 |
| 5 3 3 1 | 4 1 1 1 | 11 1 | (-) 666 | -0.004672 |
| 5 3 3 1 | 4 1 1 2 | 11 3 | (+) 696 | -0.003500 |
| 5 3 3 1 | 6 1 1 2 | 13 3 | (-) 698 | -0.002914 |
| 7 1 1 3 | 3 2 1 1 | 3 7 | (+) 748 | -0.002631 |
| 7 1 1 3 | 3 2 2 1 | 6 7 | (-) 751 | -0.004554 |
| 7 1 1 3 | 2 3 1 1 | 2 8 | (+) 762 | -0.003140 |
| 7 1 1 3 | 3 3 1 1 | 3 8 | (+) 763 | 0.006369 |
| 7 1 1 3 | 1 3 2 1 | 4 8 | (-) 764 | -0.003901 |
| 7 1 1 3 | 2 4 1 1 | 2 9 | (-) 777 | -0.002621 |
| 7 1 1 3 | 3 5 2 1 | 6 10 | (-) 796 | 0.008417 |
| 8 1 2 3 | 1 1 1 1 | 7 6 | (-) 737 | -0.002929 |
| 5 1 3 3 | 4 1 1 1 | 11 6 | (-) 741 | -0.003914 |
| 5 1 3 3 | 5 1 1 1 | 12 6 | (-) 742 | 0.002687 |
| 5 1 3 3 | 5 2 1 1 | 12 7 | (+) 757 | 0.003912 |
| 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.008127 |
| 5 1 3 3 | 6 2 1 1 | 13 7 | (+) 758 | -0.003221 |
| 5 1 3 3 | 3 3 1 1 | 10 8 | (+) 770 | 0.003380 |
| 5 1 3 3 | 3 3 1 1 | 10 8 | (-) 770 | -0.004944 |
| 5 1 3 3 | 4 3 1 1 | 11 8 | (+) 771 | 0.002747 |
| 5 1 3 3 | 1 4 1 1 | 8 9 | (-) 783 | -0.003533 |
| 3 1 5 3 | 1 3 1 1 | 14 8 | (+) 774 | -0.002680 |
| 3 1 5 3 | 1 4 1 1 | 14 9 | (-) 789 | 0.002715 |
| 3 1 5 3 | 2 4 1 1 | 15 9 | (-) 790 | 0.003794 |
| 5 7 3 5 | 4 2 1 1 | 11 12 | (+) 831 | 0.003063 |
| 5 7 3 5 | 2 3 1 1 | 9 13 | (+) 844 | -0.002843 |
| 5 7 3 5 | 6 3 1 1 | 13 13 | (-) 848 | 0.003760 |
| 6 4 3 1 | 1 1 1 2 | 6 2 | (+) 865 | -0.004511 |
| 6 4 3 1 | 1 1 1 2 | 6 2 | (-) 865 | -0.004808 |
| 6 4 3 1 | 2 1 1 2 | 7 2 | (+) 866 | -0.002782 |
| 7 3 2 2 | 1 1 1 1 | 3 3 | (+) 871 | -0.004156 |
| 7 3 2 2 | 1 1 1 1 | 3 3 | (-) 871 | -0.004652 |
| 4 3 5 2 | 1 2 1 1 | 9 4 | (+) 886 | 0.004511 |
| 4 3 5 2 | 1 2 1 1 | 9 4 | (-) 886 | 0.004808 |
| 8 2 1 3 | 1 1 1 1 | 1 5 | (+) 887 | 0.002782 |
| 8 2 1 3 | 1 1 2 1 | 2 5 | (+) 888 | -0.009460 |
| 8 2 1 3 | 1 2 1 1 | 1 6 | (+) 896 | 0.003449 |
| 7 2 2 3 | 1 1 1 1 | 3 5 | (+) 889 | 0.005840 |
| 6 2 3 3 | 1 1 1 1 | 6 5 | (+) 892 | 0.004156 |
| 6 2 3 3 | 1 1 1 1 | 6 5 | (-) 892 | 0.004652 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9887
Printed all single excitations greater than 0.199584
Printed all double excitations greater than 0.002577
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.3150 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7014 %
Double Excitation Contribution (+/-): 0.4205 % / 0.8781 %
||T1||/||T2|| : 8.7181
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 7 | | 0.975748 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | 0.043293 |
| 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | 0.043293 |
| 2 1 5 2 | 1 2 1 1 | 14 6 | (+) 549 | -0.030453 |
| 5 1 3 3 | 5 2 1 1 | 12 7 | (+) 757 | -0.030453 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.198697
Printed all double excitations greater than 0.022791
*******************************************************************************
--------------------------
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. 7
Start vector guessed from diagonal
... selected element no. 14
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3778373907 10.2814784068
2 0.9161801060 24.9305288688
3 1.1113327842 30.2409033750
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -108.880339573250012
@@ 6 2 -108.341996857974081
@@ 6 3 -108.146844179773623
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.2815 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8395 %
Double Excitation Contribution : 4.1605 %
||T1||/||T2|| : 4.7995
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 | | 0.970520 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 4 1 2 1 | 10 5 | 102 | 0.058047 |
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.114332 |
| 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.091459 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.195795
Printed all double excitations greater than 0.040795
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.9305 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1228 %
Double Excitation Contribution : 2.8772 %
||T1||/||T2|| : 5.8100
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 | | 0.978963 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 1 4 1 1 | 1 8 | 162 | -0.047465 |
| 7 1 3 2 | 2 5 1 1 | 17 9 | 201 | -0.042084 |
| 1 1 5 2 | 5 3 1 1 | 23 7 | 161 | 0.034888 |
| 6 1 1 1 | 3 4 2 2 | 6 9 | 425 | 0.038746 |
| 5 1 2 1 | 5 4 1 2 | 11 9 | 430 | -0.039335 |
| 8 1 3 1 | 1 4 1 2 | 13 9 | 432 | -0.038028 |
| 2 1 5 1 | 2 4 1 2 | 15 9 | 434 | -0.057649 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9856
Printed all single excitations greater than 0.197102
Printed all double excitations greater than 0.033925
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.2409 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8604 %
Double Excitation Contribution : 8.1396 %
||T1||/||T2|| : 3.3594
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 | | 0.747467 |
| 6 1 | 1 1 | 1 | | 0.567255 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.154293 |
| 6 1 2 2 | 2 5 1 1 | 14 9 | 198 | 0.070007 |
| 1 1 5 2 | 3 3 1 1 | 21 7 | 159 | 0.076632 |
| 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.096192 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9614
Printed all single excitations greater than 0.191688
Printed all double excitations greater than 0.057060
*******************************************************************************
--------------------------
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. 7
Start vector guessed from diagonal
... selected element no. 14
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3245037737 8.8301968643
2 0.8838579725 24.0509988776
3 1.0950247924 29.7971403466
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -108.933673190216652
@@ 6 2 -108.374318991405616
@@ 6 3 -108.163152171491276
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.8302 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9725 %
Double Excitation Contribution (+/-): 0.3067 % / 0.7208 %
||T1||/||T2|| : 9.8145
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 | | 0.985659 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | 0.032700 |
| 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.044328 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.032609 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9877
Printed all single excitations greater than 0.198970
Printed all double excitations greater than 0.020273
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.0510 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2508 %
Double Excitation Contribution (+/-): 0.1914 % / 0.5579 %
||T1||/||T2|| : 11.5095
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 | | 0.968237 |
+-----------------------------------------------------------------------------+
| 7 1 3 2 | 2 5 1 1 | 17 9 | (-) 201 | -0.019144 |
| 6 1 1 1 | 3 4 2 2 | 6 9 | (-) 425 | -0.018240 |
| 5 1 2 1 | 5 4 1 2 | 11 9 | (-) 430 | 0.021342 |
| 8 1 3 1 | 1 4 1 2 | 13 9 | (-) 432 | 0.017814 |
| 8 3 2 2 | 1 2 1 1 | 7 4 | (+) 651 | 0.018374 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9692
Printed all single excitations greater than 0.199249
Printed all double excitations greater than 0.017312
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.7971 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4451 %
Double Excitation Contribution (+/-): 0.2929 % / 1.2620 %
||T1||/||T2|| : 7.9571
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 | | -0.293877 |
| 6 1 | 1 1 | 1 | | 0.881982 |
| 6 1 | 2 2 | 5 | | -0.203454 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 3 3 1 1 | 21 7 | (-) 159 | -0.031666 |
| 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.046089 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | -0.040763 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9542
Printed all single excitations greater than 0.198439
Printed all double excitations greater than 0.024939
*******************************************************************************
--------------------------
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. 8
Start vector guessed from diagonal
... selected element no. 14
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3778373907 10.2814784068
2 0.9161801060 24.9305288688
3 1.1113327842 30.2409033750
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -108.880339573250012
@@ 7 2 -108.341996857974095
@@ 7 3 -108.146844179773623
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.2815 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8395 %
Double Excitation Contribution : 4.1605 %
||T1||/||T2|| : 4.7995
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 | | 0.970520 |
+-----------------------------------------------------------------------------+
| 5 4 1 2 | 4 1 2 1 | 10 5 | 102 | 0.058047 |
| 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.091459 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.114332 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.195795
Printed all double excitations greater than 0.040795
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.9305 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1228 %
Double Excitation Contribution : 2.8772 %
||T1||/||T2|| : 5.8100
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 | | 0.978963 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 2 3 1 1 | 2 8 | 163 | -0.042084 |
| 7 1 3 3 | 2 4 1 1 | 17 9 | 201 | 0.034888 |
| 7 1 3 3 | 3 4 1 1 | 18 9 | 202 | -0.047465 |
| 5 1 3 1 | 4 5 1 2 | 11 10 | 550 | 0.038746 |
| 7 2 1 2 | 1 1 1 1 | 1 11 | 555 | -0.038028 |
| 7 2 1 2 | 3 1 1 1 | 3 11 | 557 | -0.039335 |
| 7 2 1 2 | 2 1 2 1 | 5 11 | 559 | -0.057649 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9856
Printed all single excitations greater than 0.197102
Printed all double excitations greater than 0.033925
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.2409 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8604 %
Double Excitation Contribution : 8.1396 %
||T1||/||T2|| : 3.3594
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 | | 0.747467 |
| 7 1 | 1 1 | 1 | | 0.567255 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.096192 |
| 6 1 2 3 | 2 4 1 1 | 14 9 | 198 | 0.076632 |
| 1 1 5 3 | 3 2 1 1 | 21 7 | 159 | 0.070007 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.154293 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9614
Printed all single excitations greater than 0.191688
Printed all double excitations greater than 0.057060
*******************************************************************************
--------------------------
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. 8
Start vector guessed from diagonal
... selected element no. 14
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3245037737 8.8301968643
2 0.8838579725 24.0509988776
3 1.0950247924 29.7971403466
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -108.933673190216652
@@ 7 2 -108.374318991405616
@@ 7 3 -108.163152171491276
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.8302 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9725 %
Double Excitation Contribution (+/-): 0.3067 % / 0.7208 %
||T1||/||T2|| : 9.8145
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 | | 0.985659 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.032609 |
| 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.044328 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | 0.032700 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9877
Printed all single excitations greater than 0.198970
Printed all double excitations greater than 0.020273
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.0510 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2508 %
Double Excitation Contribution (+/-): 0.1914 % / 0.5579 %
||T1||/||T2|| : 11.5095
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 | | 0.968237 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 2 3 1 1 | 2 8 | (-) 163 | -0.019144 |
| 5 1 3 1 | 4 5 1 2 | 11 10 | (-) 550 | -0.018240 |
| 7 2 1 2 | 1 1 1 1 | 1 11 | (+) 555 | -0.018374 |
| 7 2 1 2 | 1 1 1 1 | 1 11 | (-) 555 | 0.017814 |
| 7 2 1 2 | 3 1 1 1 | 3 11 | (-) 557 | 0.021342 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9692
Printed all single excitations greater than 0.199249
Printed all double excitations greater than 0.017312
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.7971 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4451 %
Double Excitation Contribution (+/-): 0.2929 % / 1.2620 %
||T1||/||T2|| : 7.9571
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 | | -0.293877 |
| 7 1 | 1 1 | 1 | | 0.881982 |
| 7 1 | 2 2 | 5 | | -0.203454 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.046089 |
| 6 1 2 3 | 2 4 1 1 | 14 9 | (-) 198 | -0.031666 |
| 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.040763 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9542
Printed all single excitations greater than 0.198439
Printed all double excitations greater than 0.024939
*******************************************************************************
--------------------------
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. 6
Start vector guessed from diagonal
... selected element no. 3
Start vector guessed from diagonal
... selected element no. 7
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4186024669 11.3907525575
2 0.4384269484 11.9302041421
3 1.2594930882 34.2725503339
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -108.839574497054841
@@ 8 2 -108.819750015492403
@@ 8 3 -107.998683875696756
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.3908 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5513 %
Double Excitation Contribution : 1.4487 %
||T1||/||T2|| : 8.2479
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 | | 0.696216 |
| 7 2 | 1 1 | 3 | | -0.696210 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 3 1 1 1 | 3 1 | 3 | 0.004947 |
| 5 4 1 1 | 5 1 1 1 | 5 1 | 5 | -0.004947 |
| 7 4 3 1 | 2 1 1 1 | 17 1 | 17 | 0.006999 |
| 1 4 5 1 | 1 1 1 1 | 19 1 | 19 | -0.006999 |
| 5 3 1 2 | 6 1 1 1 | 6 3 | 52 | -0.009807 |
| 5 3 1 2 | 1 1 2 1 | 7 3 | 53 | 0.011130 |
| 5 3 1 2 | 2 1 2 1 | 8 3 | 54 | 0.009806 |
| 5 3 1 2 | 3 1 2 1 | 9 3 | 55 | -0.011130 |
| 7 3 3 2 | 1 2 1 1 | 16 4 | 85 | 0.009676 |
| 7 3 3 2 | 2 2 1 1 | 17 4 | 86 | 0.005071 |
| 7 3 3 2 | 3 2 1 1 | 18 4 | 87 | -0.015717 |
| 1 3 5 2 | 1 2 1 1 | 19 4 | 88 | 0.016383 |
| 1 3 5 2 | 2 2 1 1 | 20 4 | 89 | 0.013062 |
| 1 3 5 2 | 3 2 1 1 | 21 4 | 90 | -0.020551 |
| 1 3 5 2 | 4 2 1 1 | 22 4 | 91 | 0.009375 |
| 5 2 1 3 | 2 1 1 1 | 2 5 | 94 | -0.012658 |
| 5 2 1 3 | 3 1 1 1 | 3 5 | 95 | 0.007228 |
| 5 2 1 3 | 4 1 1 1 | 4 5 | 96 | 0.011933 |
| 5 2 1 3 | 5 1 1 1 | 5 5 | 97 | -0.008017 |
| 5 2 1 3 | 1 2 1 1 | 1 6 | 116 | 0.008017 |
| 5 2 1 3 | 2 2 1 1 | 2 6 | 117 | 0.012657 |
| 5 2 1 3 | 3 2 1 1 | 3 6 | 118 | -0.007228 |
| 6 2 2 3 | 2 1 1 1 | 14 5 | 106 | -0.009675 |
| 6 2 2 3 | 3 1 1 1 | 15 5 | 107 | -0.005071 |
| 7 2 3 3 | 1 1 1 1 | 16 5 | 108 | -0.013060 |
| 7 2 3 3 | 2 1 1 1 | 17 5 | 109 | 0.020552 |
| 7 2 3 3 | 3 1 1 1 | 18 5 | 110 | 0.015719 |
| 1 2 5 3 | 1 1 1 1 | 19 5 | 111 | -0.016382 |
| 1 2 5 3 | 2 1 1 1 | 20 5 | 112 | -0.009376 |
| 1 2 5 3 | 5 1 1 1 | 23 5 | 115 | -0.011934 |
| 1 2 5 3 | 3 2 1 1 | 21 6 | 136 | 0.009283 |
| 1 2 5 3 | 4 2 1 1 | 22 6 | 137 | -0.008033 |
| 1 2 5 3 | 5 2 1 1 | 23 6 | 138 | -0.009282 |
| 5 8 1 5 | 1 1 1 1 | 1 7 | 139 | 0.008033 |
| 6 3 1 1 | 1 1 1 1 | 1 1 | 162 | -0.007542 |
| 6 3 1 1 | 2 1 1 1 | 2 1 | 163 | -0.008154 |
| 6 3 1 1 | 3 1 1 1 | 3 1 | 164 | 0.005022 |
| 6 3 1 1 | 1 1 2 1 | 4 1 | 165 | 0.009714 |
| 6 3 1 1 | 2 1 2 1 | 5 1 | 166 | 0.019019 |
| 6 3 1 1 | 3 1 2 1 | 6 1 | 167 | 0.005390 |
| 6 3 1 1 | 2 2 1 2 | 2 4 | 208 | 0.010892 |
| 5 3 2 1 | 2 1 1 1 | 8 1 | 169 | 0.019019 |
| 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | 0.009781 |
| 8 3 3 1 | 1 1 1 2 | 13 3 | 204 | 0.006009 |
| 2 3 5 1 | 1 1 1 2 | 14 3 | 205 | 0.010892 |
| 6 1 1 3 | 1 1 1 1 | 1 6 | 237 | -0.005138 |
| 6 1 1 3 | 3 2 2 1 | 6 7 | 257 | -0.007842 |
| 6 1 1 3 | 1 3 2 1 | 4 8 | 270 | -0.005129 |
| 6 1 1 3 | 1 4 1 1 | 1 9 | 282 | 0.005841 |
| 6 1 1 3 | 3 4 2 1 | 6 9 | 287 | -0.005364 |
| 5 1 2 3 | 2 1 1 1 | 8 6 | 244 | -0.009088 |
| 5 1 2 3 | 5 1 1 1 | 11 6 | 247 | -0.009088 |
| 5 1 2 3 | 3 2 1 1 | 9 7 | 260 | -0.007842 |
| 5 1 2 3 | 1 3 1 1 | 7 8 | 273 | -0.005129 |
| 5 1 2 3 | 2 4 1 1 | 8 9 | 289 | 0.017888 |
| 6 7 1 5 | 2 2 1 1 | 2 12 | 328 | -0.017888 |
| 5 7 2 5 | 4 1 1 1 | 10 11 | 321 | -0.005841 |
| 8 7 3 5 | 1 3 1 1 | 13 13 | 354 | -0.007744 |
| 2 7 5 5 | 2 1 1 1 | 15 11 | 326 | 0.005364 |
| 7 2 1 1 | 1 1 1 1 | 1 1 | 357 | 0.007542 |
| 7 2 1 1 | 2 1 1 1 | 2 1 | 358 | 0.008154 |
| 7 2 1 1 | 3 1 1 1 | 3 1 | 359 | -0.005023 |
| 7 2 1 1 | 1 1 2 1 | 4 1 | 360 | -0.009713 |
| 7 2 1 1 | 2 1 2 1 | 5 1 | 361 | -0.005390 |
| 7 2 1 1 | 1 2 1 2 | 1 4 | 402 | 0.010892 |
| 7 2 1 1 | 1 2 2 2 | 4 4 | 405 | -0.010892 |
| 8 2 2 1 | 1 1 1 1 | 7 1 | 363 | 0.019019 |
| 5 2 3 1 | 3 1 1 1 | 10 1 | 366 | -0.019019 |
| 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | -0.009779 |
| 5 2 3 1 | 6 1 1 2 | 13 3 | 399 | -0.006009 |
| 7 1 1 2 | 1 2 1 1 | 1 6 | 432 | 0.005138 |
| 7 1 1 2 | 3 4 2 1 | 6 8 | 467 | -0.007841 |
| 7 1 1 2 | 1 5 2 1 | 4 9 | 480 | -0.005128 |
| 8 1 2 2 | 1 2 1 1 | 7 6 | 438 | 0.005841 |
| 8 1 2 2 | 1 5 1 1 | 7 9 | 483 | 0.005129 |
| 5 1 3 2 | 4 2 1 1 | 11 6 | 442 | -0.005364 |
| 5 1 3 2 | 1 3 1 1 | 8 7 | 454 | -0.009088 |
| 5 1 3 2 | 4 3 1 1 | 11 7 | 457 | 0.009088 |
| 5 1 3 2 | 2 4 1 1 | 9 8 | 470 | 0.007841 |
| 3 1 5 2 | 1 2 1 1 | 14 6 | 445 | 0.017887 |
| 3 1 5 2 | 1 5 1 1 | 14 9 | 490 | 0.005841 |
| 7 4 1 3 | 3 1 1 1 | 3 10 | 494 | -0.005364 |
| 7 4 1 3 | 3 1 2 1 | 6 10 | 497 | 0.017887 |
| 5 6 3 5 | 6 3 1 1 | 13 13 | 549 | 0.007744 |
| 8 1 1 1 | 1 1 1 2 | 1 6 | 597 | -0.009157 |
| 8 1 1 1 | 1 2 1 2 | 1 7 | 606 | 0.006290 |
| 8 1 1 1 | 1 4 1 2 | 1 9 | 624 | -0.016901 |
| 7 1 2 1 | 1 1 1 2 | 3 6 | 599 | 0.005071 |
| 7 1 2 1 | 2 2 1 2 | 4 7 | 609 | 0.009376 |
| 7 1 2 1 | 1 3 1 2 | 3 8 | 617 | 0.006571 |
| 7 1 2 1 | 2 3 1 2 | 4 8 | 618 | -0.013470 |
| 7 1 2 1 | 1 4 1 2 | 3 9 | 626 | -0.010220 |
| 7 1 2 1 | 2 4 1 2 | 4 9 | 627 | 0.006319 |
| 7 1 2 1 | 3 4 1 2 | 5 9 | 628 | -0.006255 |
| 6 1 3 1 | 2 5 1 1 | 7 5 | 594 | 0.009676 |
| 6 1 3 1 | 1 1 1 2 | 6 6 | 602 | 0.009084 |
| 6 1 3 1 | 2 1 1 2 | 7 6 | 603 | 0.011093 |
| 6 1 3 1 | 3 1 1 2 | 8 6 | 604 | 0.006427 |
| 6 1 3 1 | 2 2 1 2 | 7 7 | 612 | -0.005797 |
| 6 1 3 1 | 3 3 1 2 | 8 8 | 622 | -0.016177 |
| 4 1 5 1 | 1 1 1 2 | 9 6 | 605 | 0.006923 |
| 7 2 2 2 | 2 1 1 1 | 4 11 | 645 | 0.005000 |
| 7 2 2 2 | 2 2 1 1 | 4 12 | 654 | 0.009675 |
| 6 2 3 2 | 2 2 1 1 | 7 12 | 657 | 0.009159 |
| 4 2 5 2 | 1 2 1 1 | 9 12 | 659 | 0.005071 |
| 8 3 1 3 | 1 2 1 1 | 1 14 | 669 | 0.009376 |
| 7 3 2 3 | 1 1 1 1 | 3 13 | 662 | -0.006428 |
| 7 3 2 3 | 2 1 1 1 | 4 13 | 663 | -0.006923 |
| 7 3 2 3 | 3 1 1 1 | 5 13 | 664 | -0.009085 |
| 7 3 2 3 | 2 2 1 1 | 4 14 | 672 | 0.005796 |
| 6 3 3 3 | 1 1 1 1 | 6 13 | 665 | -0.011092 |
| 6 3 3 3 | 2 1 1 1 | 7 13 | 666 | -0.006293 |
| 4 3 5 3 | 1 2 1 1 | 9 14 | 677 | -0.006571 |
| 8 5 1 5 | 1 1 1 1 | 1 15 | 678 | 0.013470 |
| 8 5 1 5 | 1 2 1 1 | 1 16 | 687 | -0.006318 |
| 8 5 1 5 | 1 2 2 1 | 2 16 | 688 | 0.006254 |
| 7 5 2 5 | 3 1 1 1 | 5 15 | 682 | 0.016901 |
| 6 5 3 5 | 2 1 1 1 | 7 15 | 684 | 0.016177 |
| 6 5 3 5 | 3 3 1 1 | 8 17 | 703 | -0.005001 |
| 4 5 5 5 | 1 1 1 1 | 9 15 | 686 | 0.010219 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9910
Printed all single excitations greater than 0.198546
Printed all double excitations greater than 0.004814
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.9302 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1676 %
Double Excitation Contribution : 1.8324 %
||T1||/||T2|| : 7.3194
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 | | 0.696031 |
| 7 2 | 1 1 | 3 | | 0.696032 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | 0.035360 |
| 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | 0.030133 |
| 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | 0.035360 |
| 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | 0.030133 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9865
Printed all single excitations greater than 0.198159
Printed all double excitations greater than 0.027073
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 34.2726 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7731 %
Double Excitation Contribution : 5.2269 %
||T1||/||T2|| : 4.2581
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 | | 0.684005 |
| 7 2 | 2 1 | 4 | | 0.684163 |
+-----------------------------------------------------------------------------+
| 7 3 3 2 | 3 2 1 1 | 18 4 | 87 | 0.063009 |
| 1 3 5 2 | 2 2 1 1 | 20 4 | 89 | 0.075336 |
| 7 2 3 3 | 1 1 1 1 | 16 5 | 108 | 0.075349 |
| 7 2 3 3 | 3 1 1 1 | 18 5 | 110 | 0.062996 |
| 6 1 3 1 | 1 1 1 2 | 6 6 | 602 | 0.048927 |
| 6 1 3 1 | 3 1 1 2 | 8 6 | 604 | 0.057739 |
| 7 3 2 3 | 1 1 1 1 | 3 13 | 662 | 0.057731 |
| 7 3 2 3 | 3 1 1 1 | 5 13 | 664 | 0.048919 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.194703
Printed all double excitations greater than 0.045725
*******************************************************************************
--------------------------
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. 6
Start vector guessed from diagonal
... selected element no. 3
Start vector guessed from diagonal
... selected element no. 7
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3780184329 10.2864048148
2 0.4155229762 11.3069553526
3 1.2443544423 33.8606068235
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -108.880158531084163
@@ 8 2 -108.842653987766766
@@ 8 3 -108.013822521608674
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.2864 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5848 %
Double Excitation Contribution (+/-): 0.1032 % / 0.3120 %
||T1||/||T2|| : 15.4878
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 | | 0.697878 |
| 7 2 | 1 1 | 3 | | 0.697894 |
+-----------------------------------------------------------------------------+
| 7 4 3 1 | 2 1 1 1 | 17 1 | (-) 17 | -0.003524 |
| 1 4 5 1 | 1 1 1 1 | 19 1 | (-) 19 | -0.003524 |
| 5 3 1 2 | 6 1 1 1 | 6 3 | (-) 52 | 0.004958 |
| 5 3 1 2 | 1 1 2 1 | 7 3 | (-) 53 | -0.005525 |
| 5 3 1 2 | 2 1 2 1 | 8 3 | (-) 54 | 0.004957 |
| 5 3 1 2 | 3 1 2 1 | 9 3 | (-) 55 | -0.005525 |
| 7 3 3 2 | 1 2 1 1 | 16 4 | (+) 85 | -0.003439 |
| 7 3 3 2 | 3 2 1 1 | 18 4 | (-) 87 | 0.007015 |
| 1 3 5 2 | 1 2 1 1 | 19 4 | (-) 88 | -0.007520 |
| 1 3 5 2 | 2 2 1 1 | 20 4 | (-) 89 | 0.008188 |
| 1 3 5 2 | 3 2 1 1 | 21 4 | (-) 90 | -0.009033 |
| 5 2 1 3 | 2 1 1 1 | 2 5 | (-) 94 | 0.004443 |
| 5 2 1 3 | 3 1 1 1 | 3 5 | (-) 95 | -0.003343 |
| 5 2 1 3 | 4 1 1 1 | 4 5 | (-) 96 | 0.006153 |
| 5 2 1 3 | 5 1 1 1 | 5 5 | (-) 97 | -0.003874 |
| 5 2 1 3 | 1 2 1 1 | 1 6 | (+) 116 | -0.003449 |
| 5 2 1 3 | 1 2 1 1 | 1 6 | (-) 116 | -0.003874 |
| 5 2 1 3 | 2 2 1 1 | 2 6 | (-) 117 | 0.004443 |
| 5 2 1 3 | 3 2 1 1 | 3 6 | (-) 118 | -0.003343 |
| 6 2 2 3 | 2 1 1 1 | 14 5 | (+) 106 | -0.003440 |
| 7 2 3 3 | 1 1 1 1 | 16 5 | (+) 108 | 0.009459 |
| 7 2 3 3 | 1 1 1 1 | 16 5 | (-) 108 | 0.008190 |
| 7 2 3 3 | 2 1 1 1 | 17 5 | (+) 109 | -0.005840 |
| 7 2 3 3 | 2 1 1 1 | 17 5 | (-) 109 | -0.009033 |
| 7 2 3 3 | 3 1 1 1 | 18 5 | (-) 110 | 0.007013 |
| 1 2 5 3 | 1 1 1 1 | 19 5 | (-) 111 | -0.007520 |
| 1 2 5 3 | 5 1 1 1 | 23 5 | (-) 115 | 0.006154 |
| 1 2 5 3 | 3 2 1 1 | 21 6 | (-) 136 | -0.004635 |
| 1 2 5 3 | 4 2 1 1 | 22 6 | (-) 137 | 0.003994 |
| 1 2 5 3 | 5 2 1 1 | 23 6 | (-) 138 | -0.004634 |
| 5 8 1 5 | 1 1 1 1 | 1 7 | (-) 139 | 0.003994 |
| 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 162 | 0.003707 |
| 6 3 1 1 | 2 1 1 1 | 2 1 | (-) 163 | 0.003986 |
| 6 3 1 1 | 1 1 2 1 | 4 1 | (-) 165 | -0.004699 |
| 6 3 1 1 | 2 1 2 1 | 5 1 | (-) 166 | -0.009113 |
| 6 3 1 1 | 3 1 2 1 | 6 1 | (-) 167 | -0.002985 |
| 5 3 2 1 | 2 1 1 1 | 8 1 | (-) 169 | -0.004055 |
| 5 3 2 1 | 3 1 1 1 | 9 1 | (-) 170 | 0.003142 |
| 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | -0.004670 |
| 5 3 2 1 | 5 1 1 2 | 11 3 | (+) 202 | -0.003500 |
| 8 3 3 1 | 1 1 1 2 | 13 3 | (-) 204 | -0.002914 |
| 2 3 5 1 | 1 1 1 2 | 14 3 | (-) 205 | -0.005047 |
| 6 1 1 3 | 2 1 2 1 | 5 6 | (+) 241 | -0.002631 |
| 6 1 1 3 | 1 2 2 1 | 4 7 | (+) 255 | -0.003140 |
| 6 1 1 3 | 2 2 2 1 | 5 7 | (+) 256 | 0.006370 |
| 6 1 1 3 | 1 3 1 1 | 1 8 | (+) 267 | -0.002680 |
| 6 1 1 3 | 1 4 1 1 | 1 9 | (-) 282 | 0.002929 |
| 6 1 1 3 | 2 4 1 1 | 2 9 | (-) 283 | 0.003915 |
| 6 1 1 3 | 3 4 2 1 | 6 9 | (-) 287 | -0.002687 |
| 5 1 2 3 | 5 1 1 1 | 11 6 | (-) 247 | -0.004554 |
| 5 1 2 3 | 3 2 1 1 | 9 7 | (-) 260 | -0.003901 |
| 5 1 2 3 | 6 2 1 1 | 12 7 | (+) 263 | 0.003379 |
| 5 1 2 3 | 6 2 1 1 | 12 7 | (-) 263 | -0.004943 |
| 5 1 2 3 | 1 3 1 1 | 7 8 | (-) 273 | -0.002621 |
| 5 1 2 3 | 4 3 1 1 | 10 8 | (-) 276 | -0.003534 |
| 5 1 2 3 | 2 4 1 1 | 8 9 | (+) 289 | -0.004157 |
| 8 1 3 3 | 1 2 1 1 | 13 7 | (+) 264 | 0.002747 |
| 2 1 5 3 | 1 1 1 1 | 14 6 | (+) 250 | 0.003911 |
| 2 1 5 3 | 1 1 1 1 | 14 6 | (-) 250 | -0.008128 |
| 2 1 5 3 | 2 1 1 1 | 15 6 | (+) 251 | -0.003220 |
| 6 7 1 5 | 2 2 1 1 | 2 12 | (-) 328 | 0.008416 |
| 5 7 2 5 | 4 1 1 1 | 10 11 | (-) 321 | 0.002714 |
| 5 7 2 5 | 5 2 1 1 | 11 12 | (+) 337 | 0.003062 |
| 5 7 2 5 | 3 3 1 1 | 9 13 | (+) 350 | -0.002843 |
| 8 7 3 5 | 1 3 1 1 | 13 13 | (-) 354 | 0.003760 |
| 2 7 5 5 | 1 1 1 1 | 14 11 | (-) 325 | 0.003793 |
| 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 357 | 0.003707 |
| 7 2 1 1 | 2 1 1 1 | 2 1 | (-) 358 | 0.003986 |
| 7 2 1 1 | 1 1 2 1 | 4 1 | (-) 360 | -0.004700 |
| 7 2 1 1 | 2 1 2 1 | 5 1 | (-) 361 | -0.002985 |
| 7 2 1 1 | 1 2 2 2 | 4 4 | (-) 405 | -0.005047 |
| 8 2 2 1 | 1 1 1 1 | 7 1 | (-) 363 | 0.004055 |
| 5 2 3 1 | 1 1 1 1 | 8 1 | (-) 364 | 0.003142 |
| 5 2 3 1 | 3 1 1 1 | 10 1 | (-) 366 | -0.009114 |
| 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | -0.004668 |
| 5 2 3 1 | 4 1 1 2 | 11 3 | (+) 397 | -0.003500 |
| 5 2 3 1 | 6 1 1 2 | 13 3 | (-) 399 | -0.002914 |
| 7 1 1 2 | 3 3 1 1 | 3 7 | (+) 449 | -0.002631 |
| 7 1 1 2 | 2 4 1 1 | 2 8 | (+) 463 | -0.003139 |
| 7 1 1 2 | 3 4 1 1 | 3 8 | (+) 464 | 0.006370 |
| 7 1 1 2 | 3 4 2 1 | 6 8 | (-) 467 | 0.003901 |
| 7 1 1 2 | 1 5 2 1 | 4 9 | (-) 480 | 0.002621 |
| 8 1 2 2 | 1 2 1 1 | 7 6 | (-) 438 | 0.002714 |
| 5 1 3 2 | 3 2 1 1 | 10 6 | (-) 441 | -0.003793 |
| 5 1 3 2 | 1 3 1 1 | 8 7 | (-) 454 | 0.004554 |
| 5 1 3 2 | 5 3 1 1 | 12 7 | (+) 458 | 0.003912 |
| 5 1 3 2 | 5 3 1 1 | 12 7 | (-) 458 | -0.008127 |
| 5 1 3 2 | 6 3 1 1 | 13 7 | (+) 459 | -0.003220 |
| 5 1 3 2 | 3 4 1 1 | 10 8 | (+) 471 | 0.003379 |
| 5 1 3 2 | 3 4 1 1 | 10 8 | (-) 471 | -0.004943 |
| 5 1 3 2 | 4 4 1 1 | 11 8 | (+) 472 | 0.002747 |
| 5 1 3 2 | 1 5 1 1 | 8 9 | (-) 484 | -0.003533 |
| 3 1 5 2 | 1 2 1 1 | 14 6 | (-) 445 | 0.008417 |
| 3 1 5 2 | 1 4 1 1 | 14 8 | (+) 475 | -0.002680 |
| 3 1 5 2 | 1 5 1 1 | 14 9 | (-) 490 | -0.002929 |
| 7 4 1 3 | 3 1 1 1 | 3 10 | (-) 494 | 0.002687 |
| 7 4 1 3 | 2 1 2 1 | 5 10 | (-) 496 | -0.003915 |
| 7 4 1 3 | 3 1 2 1 | 6 10 | (+) 497 | 0.004156 |
| 5 6 3 5 | 3 2 1 1 | 10 12 | (+) 531 | 0.003063 |
| 5 6 3 5 | 1 3 1 1 | 8 13 | (+) 544 | -0.002843 |
| 5 6 3 5 | 6 3 1 1 | 13 13 | (-) 549 | 0.003760 |
| 8 1 1 1 | 1 1 1 2 | 1 6 | (+) 597 | 0.002770 |
| 8 1 1 1 | 1 1 1 2 | 1 6 | (-) 597 | -0.004411 |
| 8 1 1 1 | 1 2 1 2 | 1 7 | (-) 606 | 0.003027 |
| 8 1 1 1 | 1 4 1 2 | 1 9 | (-) 624 | -0.008322 |
| 7 1 2 1 | 3 5 1 1 | 5 5 | (+) 592 | -0.003945 |
| 7 1 2 1 | 1 1 1 2 | 3 6 | (+) 599 | 0.002781 |
| 7 1 2 1 | 2 2 1 2 | 4 7 | (-) 609 | 0.004653 |
| 7 1 2 1 | 1 3 1 2 | 3 8 | (+) 617 | -0.003180 |
| 7 1 2 1 | 1 3 1 2 | 3 8 | (-) 617 | 0.003209 |
| 7 1 2 1 | 2 3 1 2 | 4 8 | (+) 618 | 0.004988 |
| 7 1 2 1 | 2 3 1 2 | 4 8 | (-) 618 | -0.006620 |
| 7 1 2 1 | 1 4 1 2 | 3 9 | (-) 626 | -0.004977 |
| 7 1 2 1 | 2 4 1 2 | 4 9 | (-) 627 | 0.003147 |
| 7 1 2 1 | 3 4 1 2 | 5 9 | (-) 628 | -0.003054 |
| 6 1 3 1 | 2 5 1 1 | 7 5 | (+) 594 | 0.004511 |
| 6 1 3 1 | 2 5 1 1 | 7 5 | (-) 594 | 0.004808 |
| 6 1 3 1 | 1 1 1 2 | 6 6 | (-) 602 | 0.005435 |
| 6 1 3 1 | 2 1 1 2 | 7 6 | (-) 603 | 0.003954 |
| 6 1 3 1 | 3 1 1 2 | 8 6 | (-) 604 | 0.002969 |
| 6 1 3 1 | 2 2 1 2 | 7 7 | (-) 612 | -0.002870 |
| 6 1 3 1 | 3 3 1 2 | 8 8 | (-) 622 | -0.006245 |
| 4 1 5 1 | 1 1 1 2 | 9 6 | (-) 605 | 0.003403 |
| 8 2 1 2 | 1 2 2 1 | 2 12 | (+) 652 | -0.003945 |
| 7 2 2 2 | 2 2 1 1 | 4 12 | (+) 654 | -0.004510 |
| 7 2 2 2 | 2 2 1 1 | 4 12 | (-) 654 | -0.004808 |
| 6 2 3 2 | 2 2 1 1 | 7 12 | (+) 657 | 0.002771 |
| 6 2 3 2 | 2 2 1 1 | 7 12 | (-) 657 | -0.004412 |
| 4 2 5 2 | 1 2 1 1 | 9 12 | (+) 659 | -0.002781 |
| 8 3 1 3 | 1 2 1 1 | 1 14 | (-) 669 | -0.004652 |
| 7 3 2 3 | 1 1 1 1 | 3 13 | (+) 662 | -0.009459 |
| 7 3 2 3 | 1 1 1 1 | 3 13 | (-) 662 | 0.002971 |
| 7 3 2 3 | 2 1 1 1 | 4 13 | (+) 663 | 0.005840 |
| 7 3 2 3 | 2 1 1 1 | 4 13 | (-) 663 | 0.003403 |
| 7 3 2 3 | 3 1 1 1 | 5 13 | (-) 664 | 0.005437 |
| 7 3 2 3 | 2 2 1 1 | 4 14 | (-) 672 | -0.002870 |
| 6 3 3 3 | 1 1 1 1 | 6 13 | (-) 665 | 0.003953 |
| 6 3 3 3 | 2 1 1 1 | 7 13 | (-) 666 | 0.003028 |
| 4 3 5 3 | 1 2 1 1 | 9 14 | (+) 677 | -0.003180 |
| 4 3 5 3 | 1 2 1 1 | 9 14 | (-) 677 | 0.003209 |
| 8 5 1 5 | 1 1 1 1 | 1 15 | (+) 678 | 0.004987 |
| 8 5 1 5 | 1 1 1 1 | 1 15 | (-) 678 | -0.006619 |
| 8 5 1 5 | 1 2 1 1 | 1 16 | (-) 687 | 0.003146 |
| 8 5 1 5 | 1 2 2 1 | 2 16 | (-) 688 | -0.003053 |
| 7 5 2 5 | 3 1 1 1 | 5 15 | (-) 682 | -0.008322 |
| 6 5 3 5 | 1 1 1 1 | 6 15 | (+) 683 | 0.003449 |
| 6 5 3 5 | 2 1 1 1 | 7 15 | (-) 684 | -0.006245 |
| 4 5 5 5 | 1 1 1 1 | 9 15 | (-) 686 | -0.004977 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9887
Printed all single excitations greater than 0.199584
Printed all double excitations greater than 0.002577
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.3070 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4316 %
Double Excitation Contribution (+/-): 0.1282 % / 0.4402 %
||T1||/||T2|| : 13.2261
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 | | 0.699260 |
| 7 2 | 1 1 | 3 | | -0.699224 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | -0.017333 |
| 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | 0.017332 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9892
Printed all single excitations greater than 0.199431
Printed all double excitations greater than 0.015079
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 33.8606 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7302 %
Double Excitation Contribution (+/-): 0.2029 % / 1.0670 %
||T1||/||T2|| : 8.8176
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 | | 0.695380 |
| 7 2 | 2 1 | 4 | | 0.695366 |
+-----------------------------------------------------------------------------+
| 7 3 3 2 | 3 2 1 1 | 18 4 | (-) 87 | 0.026315 |
| 1 3 5 2 | 2 2 1 1 | 20 4 | (-) 89 | 0.032469 |
| 7 2 3 3 | 1 1 1 1 | 16 5 | (-) 108 | 0.032466 |
| 7 2 3 3 | 3 1 1 1 | 18 5 | (-) 110 | 0.026317 |
| 6 1 3 1 | 3 1 1 2 | 8 6 | (-) 604 | -0.023029 |
| 7 3 2 3 | 1 1 1 1 | 3 13 | (-) 662 | -0.023034 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9857
Printed all single excitations greater than 0.198726
Printed all double excitations greater than 0.022537
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 : -109.2581769639356537
Iter. 1: Coupled cluster CCSD energy : -109.2500173123256104
Iter. 2: Coupled cluster CCSD energy : -109.2573160772010681
Iter. 3: Coupled cluster CCSD energy : -109.2586795721078943
Iter. 4: Coupled cluster CCSD energy : -109.2590975236246464
Iter. 5: Coupled cluster CCSD energy : -109.2591538894734668
Iter. 6: Coupled cluster CCSD energy : -109.2591582362304905
Iter. 7: Coupled cluster CCSD energy : -109.2591597517072302
Iter. 8: Coupled cluster CCSD energy : -109.2591596958755531
Iter. 9: Coupled cluster CCSD energy : -109.2591596718010436
Iter. 10: Coupled cluster CCSD energy : -109.2591596579708124
Iter. 11: Coupled cluster CCSD energy : -109.2591596574296773
CCSD energy converged to within 0.10D-07 is -109.259159657430
Final 2-norm of the CC vector function: 9.75985364D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -108.9547361497
Total RSTAR energy: -109.2581769639
Total CCSD energy: -109.2591596574
+--------------------------------------------+
! 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 0.8112477664 22.0751746602
2 0.8564024264 23.3038954638
3 0.9496928877 25.8424580499
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.447911891057061
@@ 1 2 -108.402757231005012
@@ 1 3 -108.309466769683681
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.0752 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.8989 %
Double Excitation Contribution : 98.1011 %
||T1||/||T2|| : 0.1391
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 | | -0.030144 |
| 2 2 | 1 1 | 11 | | 0.069407 |
| 3 3 | 1 1 | 13 | | 0.069405 |
| 5 5 | 1 1 | 15 | | -0.081065 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | 0.373050 |
| 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | 0.373047 |
| 6 7 3 2 | 1 1 1 1 | 6 3 | 954 | 0.769389 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9420
Printed all single excitations greater than 0.027560
Printed all double excitations greater than 0.198092
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.3039 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 7.2743 %
Double Excitation Contribution : 92.7257 %
||T1||/||T2|| : 0.2801
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 | | 0.094989 |
| 5 5 | 1 1 | 15 | | -0.245691 |
+-----------------------------------------------------------------------------+
| 6 6 5 5 | 1 1 1 1 | 11 11 | 276 | -0.282249 |
| 7 7 5 5 | 1 1 1 1 | 11 11 | 367 | -0.282240 |
| 6 6 1 1 | 1 1 2 2 | 4 4 | 706 | 0.589976 |
| 7 7 1 1 | 1 1 2 2 | 4 4 | 826 | 0.589963 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9617
Printed all single excitations greater than 0.053942
Printed all double excitations greater than 0.192588
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.8425 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.2980 %
Double Excitation Contribution : 11.7020 %
||T1||/||T2|| : 2.7469
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 11 | | -0.198572 |
| 3 3 | 1 1 | 13 | | -0.198599 |
| 5 5 | 1 1 | 15 | | 0.878665 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 2 | 13 7 | 505 | 0.116625 |
| 7 5 3 1 | 1 1 1 2 | 16 7 | 547 | 0.116627 |
| 6 6 1 1 | 1 1 2 2 | 4 4 | 706 | 0.090339 |
| 5 6 2 1 | 1 1 1 2 | 7 4 | 721 | 0.086361 |
| 7 7 1 1 | 1 1 2 2 | 4 4 | 826 | 0.090341 |
| 5 7 3 1 | 1 1 1 2 | 8 4 | 848 | 0.086363 |
| 6 7 3 2 | 1 1 1 1 | 6 3 | 954 | 0.092804 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9581
Printed all single excitations greater than 0.187934
Printed all double excitations greater than 0.068417
--------------------------
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 0.8129657482 22.1219233240
2 0.8787752375 23.9126906208
3 0.9624845444 26.1905367339
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.446193909223950
@@ 1 2 -108.380384419965807
@@ 1 3 -108.296675113026438
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.1219 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.6860 %
Double Excitation Contribution (+/-): 0.0624 % / 99.2516 %
||T1||/||T2|| : 0.0831
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 11 | | -0.057061 |
| 3 3 | 1 1 | 13 | | 0.057056 |
+-----------------------------------------------------------------------------+
| 6 7 3 2 | 1 1 1 1 | 6 3 | (-) 954 | -0.967487 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9708
Printed all single excitations greater than 0.016565
Printed all double excitations greater than 0.199313
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.9127 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4791 %
Double Excitation Contribution (+/-): 0.1613 % / 1.3596 %
||T1||/||T2|| : 8.0468
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 | | -0.346652 |
| 1 1 | 2 2 | 7 | | 0.350700 |
| 5 5 | 1 1 | 15 | | 0.840417 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.040589 |
| 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | 0.040589 |
| 5 6 2 1 | 1 1 1 2 | 7 4 | (-) 721 | -0.043856 |
| 5 7 3 1 | 1 1 1 2 | 8 4 | (-) 848 | -0.043854 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9781
Printed all single excitations greater than 0.198473
Printed all double excitations greater than 0.024665
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.1905 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3784 %
Double Excitation Contribution (+/-): 1.6686 % / 0.9529 %
||T1||/||T2|| : 6.0947
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 | | 0.743540 |
| 1 1 | 2 2 | 7 | | 0.408519 |
| 2 2 | 1 1 | 11 | | 0.344399 |
| 3 3 | 1 1 | 13 | | 0.344404 |
+-----------------------------------------------------------------------------+
| 7 6 3 2 | 1 1 1 1 | 16 13 | (+) 553 | 0.112749 |
| 1 6 5 2 | 1 1 1 1 | 19 13 | (-) 604 | -0.037422 |
| 1 7 5 3 | 1 1 1 1 | 19 16 | (-) 607 | -0.037422 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9861
Printed all single excitations greater than 0.197361
Printed all double excitations greater than 0.032382
*******************************************************************************
--------------------------
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 0.5274884596 14.3536911409
2 0.8732187234 23.7614901817
3 0.9373034242 25.5053235975
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.731671197815686
@@ 2 2 -108.385940934031751
@@ 2 3 -108.321856233220387
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.3537 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.2850 %
Double Excitation Contribution : 13.7150 %
||T1||/||T2|| : 2.5082
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 | | 0.920552 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.262786 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.144453 |
| 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | 0.116496 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.185779
Printed all double excitations greater than 0.074068
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.7615 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 8.6550 %
Double Excitation Contribution : 91.3450 %
||T1||/||T2|| : 0.3078
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 | | -0.135005 |
| 6 5 | 1 1 | 11 | | 0.255060 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | -0.597100 |
| 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | -0.672388 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9444
Printed all single excitations greater than 0.058839
Printed all double excitations greater than 0.191149
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.5053 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.7751 %
Double Excitation Contribution : 96.2249 %
||T1||/||T2|| : 0.1981
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 6 | | -0.070768 |
| 2 1 | 1 2 | 3 | | -0.159965 |
| 6 5 | 1 1 | 11 | | 0.076369 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | -0.426135 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.201097 |
| 6 7 3 1 | 2 1 1 2 | 7 4 | 730 | -0.810943 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9571
Printed all single excitations greater than 0.038859
Printed all double excitations greater than 0.196189
*******************************************************************************
--------------------------
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 0.4341873883 11.8148398435
2 0.7913999709 21.5350886710
3 0.8659807065 23.5645337223
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.824972269081798
@@ 2 2 -108.467759686564222
@@ 2 3 -108.393178950956184
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.8148 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1209 %
Double Excitation Contribution (+/-): 0.2314 % / 1.6477 %
||T1||/||T2|| : 7.2261
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 | | 0.980505 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 2 6 1 1 | 2 6 | (-) 428 | -0.028606 |
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.042495 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.034947 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | -0.077504 |
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | -0.038842 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9863
Printed all single excitations greater than 0.198112
Printed all double excitations greater than 0.027416
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.5351 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.4511 %
Double Excitation Contribution (+/-): 16.9769 % / 79.5719 %
||T1||/||T2|| : 0.1891
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 | | -0.163092 |
| 2 1 | 2 2 | 4 | | 0.043775 |
| 6 5 | 1 1 | 11 | | -0.045584 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | 0.577076 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.399234 |
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | -0.636595 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9635
Printed all single excitations greater than 0.037154
Printed all double excitations greater than 0.196519
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.5645 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.1704 %
Double Excitation Contribution (+/-): 37.8501 % / 58.9795 %
||T1||/||T2|| : 0.1809
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 | | -0.037577 |
| 6 5 | 1 1 | 11 | | 0.168848 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.596668 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | 0.571013 |
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | 0.471129 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9664
Printed all single excitations greater than 0.035611
Printed all double excitations greater than 0.196804
*******************************************************************************
--------------------------
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 0.5274884596 14.3536911409
2 0.8732187234 23.7614901817
3 0.9373034242 25.5053235975
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.731671197815686
@@ 3 2 -108.385940934031765
@@ 3 3 -108.321856233220387
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.3537 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.2850 %
Double Excitation Contribution : 13.7150 %
||T1||/||T2|| : 2.5082
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 | | 0.920552 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.144453 |
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.262786 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | 0.116496 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.185779
Printed all double excitations greater than 0.074068
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.7615 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 8.6550 %
Double Excitation Contribution : 91.3450 %
||T1||/||T2|| : 0.3078
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 | | -0.135005 |
| 7 5 | 1 1 | 11 | | 0.255060 |
+-----------------------------------------------------------------------------+
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | -0.597100 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | -0.672388 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9444
Printed all single excitations greater than 0.058839
Printed all double excitations greater than 0.191149
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.5053 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.7751 %
Double Excitation Contribution : 96.2249 %
||T1||/||T2|| : 0.1981
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 7 | | -0.070768 |
| 3 1 | 1 2 | 3 | | -0.159965 |
| 7 5 | 1 1 | 11 | | 0.076369 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.201097 |
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | -0.426135 |
| 6 5 3 2 | 2 3 1 1 | 7 9 | 775 | -0.810943 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9571
Printed all single excitations greater than 0.038859
Printed all double excitations greater than 0.196189
*******************************************************************************
--------------------------
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 0.4341873883 11.8148398435
2 0.7913999709 21.5350886710
3 0.8659807065 23.5645337223
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.824972269081798
@@ 3 2 -108.467759686564222
@@ 3 3 -108.393178950956184
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.8148 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1209 %
Double Excitation Contribution (+/-): 0.2314 % / 1.6477 %
||T1||/||T2|| : 7.2261
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 | | 0.980505 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 2 6 1 1 | 2 6 | (-) 428 | -0.028606 |
| 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.077504 |
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.042495 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.034947 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.038842 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9863
Printed all single excitations greater than 0.198112
Printed all double excitations greater than 0.027416
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.5351 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.4511 %
Double Excitation Contribution (+/-): 16.9769 % / 79.5719 %
||T1||/||T2|| : 0.1891
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 | | -0.163092 |
| 3 1 | 2 2 | 4 | | 0.043775 |
| 7 5 | 1 1 | 11 | | -0.045584 |
+-----------------------------------------------------------------------------+
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | 0.577076 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.399234 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.636595 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9635
Printed all single excitations greater than 0.037154
Printed all double excitations greater than 0.196519
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.5645 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.1704 %
Double Excitation Contribution (+/-): 37.8501 % / 58.9795 %
||T1||/||T2|| : 0.1809
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 | | -0.037577 |
| 7 5 | 1 1 | 11 | | 0.168848 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | 0.571013 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.596668 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | 0.471129 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9664
Printed all single excitations greater than 0.035611
Printed all double excitations greater than 0.196804
*******************************************************************************
--------------------------
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 0.8364303256 22.7604269557
2 0.8842108642 24.0606015474
3 0.9623041051 26.1856267294
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.422729331794912
@@ 4 2 -108.374948793265943
@@ 4 3 -108.296855552378446
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.7604 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2960 %
Double Excitation Contribution : 99.7040 %
||T1||/||T2|| : 0.0545
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 2 | | 0.047811 |
| 8 5 | 1 1 | 7 | | -0.024858 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 1 1 | 11 11 | 141 | 0.414948 |
| 7 6 1 1 | 1 1 2 2 | 4 4 | 358 | -0.887690 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9814
Printed all single excitations greater than 0.010880
Printed all double excitations greater than 0.199704
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.0606 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution : 100.0000 %
||T1||/||T2|| : 0.0000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | -0.488148 |
| 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | 0.488154 |
| 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | -0.488146 |
| 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | 0.488152 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.010000
Printed all double excitations greater than 0.200000
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.1856 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 19.7331 %
Double Excitation Contribution : 80.2669 %
||T1||/||T2|| : 0.4958
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 | | -0.309326 |
| 3 2 | 1 1 | 3 | | -0.309326 |
+-----------------------------------------------------------------------------+
| 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | -0.582026 |
| 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | -0.582026 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9321
Printed all single excitations greater than 0.088844
Printed all double excitations greater than 0.179184
*******************************************************************************
--------------------------
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 0.8070835398 21.9618602909
2 0.8129660884 22.1219325822
3 0.8708534290 23.6971272471
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.452076117634391
@@ 4 2 -108.446193568990168
@@ 4 3 -108.388306228430025
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.9619 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0005 %
Double Excitation Contribution (+/-): 0.5887 % / 99.4108 %
||T1||/||T2|| : 0.0022
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 1 | 6 | | -0.001525 |
| 3 2 | 2 1 | 4 | | 0.001525 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 1 1 | 11 11 | (-) 141 | 0.407097 |
| 7 6 1 1 | 1 1 2 2 | 4 4 | (-) 358 | -0.888047 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.000434
Printed all double excitations greater than 0.200000
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.1219 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.6863 %
Double Excitation Contribution (+/-): 0.0624 % / 99.2513 %
||T1||/||T2|| : 0.0831
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 | | -0.057071 |
| 3 2 | 1 1 | 3 | | -0.057071 |
+-----------------------------------------------------------------------------+
| 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | -0.467183 |
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | 0.500303 |
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | 0.500303 |
| 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | -0.467183 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9714
Printed all single excitations greater than 0.016568
Printed all double excitations greater than 0.199313
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.6971 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.7940 %
Double Excitation Contribution (+/-): 0.1774 % / 97.0286 %
||T1||/||T2|| : 0.1695
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 | | 0.114764 |
| 3 2 | 1 1 | 3 | | -0.114764 |
+-----------------------------------------------------------------------------+
| 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | -0.440021 |
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | 0.513507 |
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | -0.513507 |
| 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | 0.440021 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9700
Printed all single excitations greater than 0.033431
Printed all double excitations greater than 0.197186
*******************************************************************************
--------------------------
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 0.4273615795 11.6291001357
2 0.6520830979 17.7440837135
3 0.8324240779 22.6514114099
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -108.831798077952300
@@ 5 2 -108.607076559539578
@@ 5 3 -108.426735579509725
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.6291 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7865 %
Double Excitation Contribution : 3.2135 %
||T1||/||T2|| : 5.4880
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 | | -0.690725 |
| 7 3 | 1 1 | 16 | | 0.690725 |
+-----------------------------------------------------------------------------+
| 7 2 3 2 | 3 2 1 1 | 18 12 | 271 | -0.038234 |
| 1 2 5 2 | 4 1 1 1 | 22 11 | 252 | 0.039113 |
| 6 3 2 3 | 3 2 1 1 | 15 14 | 314 | -0.039113 |
| 5 5 1 5 | 5 1 2 1 | 11 15 | 333 | 0.038234 |
| 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | -0.063718 |
| 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | -0.043296 |
| 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | 0.063718 |
| 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | 0.043296 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9859
Printed all single excitations greater than 0.196760
Printed all double excitations greater than 0.035853
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.7441 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0653 %
Double Excitation Contribution : 2.9347 %
||T1||/||T2|| : 5.7511
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 | | 0.668405 |
| 7 3 | 1 1 | 16 | | 0.668405 |
+-----------------------------------------------------------------------------+
| 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | 0.052852 |
| 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | 0.047173 |
| 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | 0.052852 |
| 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | 0.047173 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9506
Printed all single excitations greater than 0.197043
Printed all double excitations greater than 0.034262
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.6514 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9995 %
Double Excitation Contribution : 6.0005 %
||T1||/||T2|| : 3.9579
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 7 | | 0.961152 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 6 1 2 2 | 12 6 | 127 | -0.077352 |
| 7 1 3 1 | 2 2 1 2 | 17 7 | 155 | 0.055499 |
| 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | 0.089322 |
| 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | 0.089322 |
| 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | 0.052022 |
| 2 1 5 2 | 1 2 1 1 | 14 6 | 549 | 0.050657 |
| 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | 0.052022 |
| 5 1 3 3 | 5 2 1 1 | 12 7 | 757 | 0.050657 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9795
Printed all single excitations greater than 0.193907
Printed all double excitations greater than 0.048992
*******************************************************************************
--------------------------
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 0.3188026768 8.6750621269
2 0.3687625455 10.0345393086
3 0.7785153821 21.1844811747
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -108.940356980580546
@@ 5 2 -108.890397111901194
@@ 5 3 -108.480644275365293
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6751 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5132 %
Double Excitation Contribution (+/-): 0.1287 % / 0.3581 %
||T1||/||T2|| : 14.2971
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 | | 0.694846 |
| 7 3 | 1 1 | 16 | | 0.694846 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 5 1 2 1 | 11 1 | (-) 11 | -0.003411 |
| 5 1 1 1 | 5 3 1 1 | 5 3 | (-) 51 | -0.003785 |
| 5 1 1 1 | 1 3 2 1 | 7 3 | (-) 53 | -0.003785 |
| 6 1 2 1 | 1 1 1 1 | 13 1 | (-) 13 | -0.003411 |
| 6 1 2 1 | 1 2 1 2 | 13 7 | (-) 151 | 0.005377 |
| 6 1 2 1 | 2 2 1 2 | 14 7 | (-) 152 | -0.005447 |
| 6 1 2 1 | 3 2 1 2 | 15 7 | (-) 153 | 0.005377 |
| 7 1 3 1 | 1 2 1 2 | 16 7 | (-) 154 | -0.005447 |
| 5 2 1 2 | 5 1 2 1 | 11 11 | (+) 241 | -0.003714 |
| 5 2 1 2 | 3 2 1 1 | 3 12 | (-) 256 | 0.003013 |
| 6 2 2 2 | 1 1 1 1 | 13 11 | (+) 243 | 0.003140 |
| 6 2 2 2 | 1 2 1 1 | 13 12 | (+) 266 | -0.003042 |
| 6 2 2 2 | 1 2 1 1 | 13 12 | (-) 266 | 0.003195 |
| 6 2 2 2 | 2 2 1 1 | 14 12 | (+) 267 | 0.005500 |
| 6 2 2 2 | 2 2 1 1 | 14 12 | (-) 267 | -0.008043 |
| 7 2 3 2 | 1 1 1 1 | 16 11 | (-) 246 | -0.004378 |
| 1 2 5 2 | 1 1 1 1 | 19 11 | (+) 249 | -0.002799 |
| 1 2 5 2 | 3 1 1 1 | 21 11 | (-) 251 | 0.009556 |
| 1 2 5 2 | 5 1 1 1 | 23 11 | (-) 253 | 0.007419 |
| 1 2 5 2 | 1 2 1 1 | 19 12 | (-) 272 | -0.002835 |
| 1 2 5 2 | 4 2 1 1 | 22 12 | (-) 275 | -0.006151 |
| 1 2 5 2 | 5 2 1 1 | 23 12 | (-) 276 | 0.003734 |
| 5 3 1 3 | 1 1 1 1 | 1 13 | (-) 277 | -0.003385 |
| 5 3 1 3 | 2 2 1 1 | 2 14 | (+) 301 | -0.003714 |
| 5 3 1 3 | 4 2 1 1 | 4 14 | (+) 303 | -0.003140 |
| 5 3 1 3 | 1 2 2 1 | 7 14 | (-) 306 | -0.004378 |
| 5 3 1 3 | 4 2 2 1 | 10 14 | (+) 309 | -0.002799 |
| 5 3 1 3 | 6 2 2 1 | 12 14 | (+) 311 | 0.003790 |
| 5 3 1 3 | 6 2 2 1 | 12 14 | (-) 311 | 0.007419 |
| 6 3 2 3 | 1 2 1 1 | 13 14 | (+) 312 | -0.010410 |
| 6 3 2 3 | 2 2 1 1 | 14 14 | (-) 313 | 0.009556 |
| 7 3 3 3 | 2 2 1 1 | 17 14 | (-) 316 | 0.003013 |
| 5 5 1 5 | 4 1 1 1 | 4 15 | (+) 326 | -0.003042 |
| 5 5 1 5 | 4 1 1 1 | 4 15 | (-) 326 | 0.003195 |
| 5 5 1 5 | 5 1 1 1 | 5 15 | (+) 327 | 0.005500 |
| 5 5 1 5 | 5 1 1 1 | 5 15 | (-) 327 | -0.008043 |
| 5 5 1 5 | 3 1 2 1 | 9 15 | (+) 331 | 0.010707 |
| 5 5 1 5 | 4 1 2 1 | 10 15 | (+) 332 | -0.003104 |
| 5 5 1 5 | 6 1 2 1 | 12 15 | (-) 334 | -0.002835 |
| 5 5 1 5 | 1 4 1 1 | 1 18 | (-) 392 | 0.004350 |
| 5 5 1 5 | 2 4 1 1 | 2 18 | (-) 393 | -0.005416 |
| 5 5 1 5 | 3 4 1 1 | 3 18 | (-) 394 | 0.004350 |
| 6 5 2 5 | 1 1 1 1 | 13 15 | (-) 335 | -0.006151 |
| 6 5 2 5 | 2 1 1 1 | 14 15 | (-) 336 | 0.003734 |
| 6 5 2 5 | 3 1 1 1 | 15 15 | (-) 337 | -0.003385 |
| 1 5 5 5 | 5 3 1 1 | 23 17 | (-) 391 | -0.005416 |
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 461 | 0.004039 |
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 462 | 0.004546 |
| 6 2 1 1 | 1 1 2 1 | 4 1 | (-) 464 | -0.005452 |
| 6 2 1 1 | 2 1 2 1 | 5 1 | (-) 465 | -0.003224 |
| 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 506 | 0.007090 |
| 6 2 1 1 | 2 2 1 2 | 2 4 | (-) 507 | 0.003213 |
| 6 2 1 1 | 1 2 2 2 | 4 4 | (-) 509 | -0.007090 |
| 5 2 2 1 | 1 1 1 1 | 7 1 | (-) 467 | 0.010881 |
| 5 2 2 1 | 2 1 1 1 | 8 1 | (-) 468 | 0.003610 |
| 5 2 2 1 | 4 1 1 1 | 10 1 | (-) 470 | -0.010881 |
| 5 2 2 1 | 5 1 1 1 | 11 1 | (-) 471 | -0.005455 |
| 5 2 2 1 | 6 1 1 1 | 12 1 | (-) 472 | -0.003093 |
| 5 2 2 1 | 5 1 1 2 | 11 3 | (+) 501 | -0.003343 |
| 8 2 3 1 | 1 1 1 2 | 13 3 | (-) 503 | -0.004017 |
| 8 2 3 1 | 1 2 1 2 | 13 4 | (-) 518 | 0.002995 |
| 2 2 5 1 | 1 1 1 2 | 14 3 | (-) 504 | -0.003538 |
| 2 2 5 1 | 2 1 1 2 | 15 3 | (-) 505 | 0.003877 |
| 6 1 1 2 | 1 2 1 1 | 1 6 | (-) 536 | 0.003186 |
| 6 1 1 2 | 2 3 2 1 | 5 7 | (+) 555 | 0.006144 |
| 6 1 1 2 | 1 5 1 1 | 1 9 | (-) 581 | -0.003236 |
| 5 1 2 2 | 6 3 1 1 | 12 7 | (+) 562 | 0.004095 |
| 5 1 2 2 | 6 3 1 1 | 12 7 | (-) 562 | -0.005492 |
| 5 1 2 2 | 4 4 1 1 | 10 8 | (-) 575 | -0.004880 |
| 5 1 2 2 | 2 5 1 1 | 8 9 | (-) 588 | -0.010864 |
| 8 1 3 2 | 1 3 1 1 | 13 7 | (+) 563 | 0.003204 |
| 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | -0.011968 |
| 2 1 5 2 | 2 2 1 1 | 15 6 | (+) 550 | -0.003448 |
| 2 1 5 2 | 2 2 1 1 | 15 6 | (-) 550 | -0.004212 |
| 6 6 1 5 | 2 2 1 1 | 2 12 | (-) 627 | 0.010864 |
| 5 6 2 5 | 4 1 1 1 | 10 11 | (-) 620 | 0.003236 |
| 8 6 3 5 | 1 1 1 1 | 13 11 | (+) 623 | 0.007970 |
| 8 6 3 5 | 1 3 1 1 | 13 13 | (-) 653 | 0.005081 |
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 656 | 0.004039 |
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 657 | 0.004546 |
| 7 3 1 1 | 1 1 2 1 | 4 1 | (-) 659 | -0.005452 |
| 7 3 1 1 | 2 1 2 1 | 5 1 | (-) 660 | -0.010881 |
| 7 3 1 1 | 3 1 2 1 | 6 1 | (-) 661 | -0.003224 |
| 7 3 1 1 | 1 2 1 2 | 1 4 | (-) 701 | 0.003877 |
| 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 702 | -0.007090 |
| 7 3 1 1 | 3 2 1 2 | 3 4 | (-) 703 | 0.003213 |
| 5 3 3 1 | 1 1 1 1 | 8 1 | (-) 663 | -0.010881 |
| 5 3 3 1 | 2 1 1 1 | 9 1 | (-) 664 | 0.003610 |
| 5 3 3 1 | 4 1 1 1 | 11 1 | (-) 666 | -0.005455 |
| 5 3 3 1 | 5 1 1 1 | 12 1 | (-) 667 | -0.003093 |
| 5 3 3 1 | 4 1 1 2 | 11 3 | (+) 696 | -0.003343 |
| 5 3 3 1 | 6 1 1 2 | 13 3 | (-) 698 | -0.004017 |
| 3 3 5 1 | 1 1 1 2 | 14 3 | (-) 699 | -0.007090 |
| 3 3 5 1 | 2 1 1 2 | 15 3 | (-) 700 | -0.003538 |
| 3 3 5 1 | 1 2 1 2 | 14 4 | (-) 714 | 0.002995 |
| 7 1 1 3 | 1 1 1 1 | 1 6 | (-) 731 | 0.003186 |
| 7 1 1 3 | 3 3 1 1 | 3 8 | (+) 763 | 0.006144 |
| 7 1 1 3 | 3 5 2 1 | 6 10 | (-) 796 | 0.010864 |
| 8 1 2 3 | 1 1 1 1 | 7 6 | (-) 737 | 0.003236 |
| 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.011968 |
| 5 1 3 3 | 6 2 1 1 | 13 7 | (+) 758 | -0.003448 |
| 5 1 3 3 | 6 2 1 1 | 13 7 | (-) 758 | -0.004212 |
| 5 1 3 3 | 3 3 1 1 | 10 8 | (+) 770 | 0.004095 |
| 5 1 3 3 | 3 3 1 1 | 10 8 | (-) 770 | -0.005492 |
| 5 1 3 3 | 4 3 1 1 | 11 8 | (+) 771 | 0.003204 |
| 5 1 3 3 | 1 4 1 1 | 8 9 | (-) 783 | -0.004880 |
| 3 1 5 3 | 1 1 1 1 | 14 6 | (-) 744 | 0.010864 |
| 3 1 5 3 | 1 4 1 1 | 14 9 | (-) 789 | 0.003236 |
| 3 1 5 3 | 2 4 1 1 | 15 9 | (+) 790 | -0.007970 |
| 5 7 3 5 | 6 3 1 1 | 13 13 | (-) 848 | 0.005081 |
| 6 4 3 1 | 1 1 1 2 | 6 2 | (+) 865 | -0.003140 |
| 4 3 5 2 | 1 2 1 1 | 9 4 | (+) 886 | -0.003140 |
| 8 2 1 3 | 1 1 2 1 | 2 5 | (+) 888 | -0.003790 |
| 8 2 1 3 | 1 2 1 1 | 1 6 | (+) 896 | 0.003104 |
| 7 2 2 3 | 1 1 1 1 | 3 5 | (+) 889 | 0.010410 |
| 4 2 5 3 | 1 1 1 1 | 9 5 | (+) 895 | -0.010707 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9847
Printed all single excitations greater than 0.199513
Printed all double excitations greater than 0.002791
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.0345 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4782 %
Double Excitation Contribution (+/-): 0.0846 % / 0.4373 %
||T1||/||T2|| : 13.8070
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 | | -0.697247 |
| 7 3 | 1 1 | 16 | | 0.697247 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 5 1 2 1 | 11 1 | (-) 11 | 0.003066 |
| 5 1 1 1 | 5 3 1 1 | 5 3 | (-) 51 | 0.004069 |
| 5 1 1 1 | 1 3 2 1 | 7 3 | (-) 53 | -0.004069 |
| 6 1 2 1 | 1 1 1 1 | 13 1 | (-) 13 | -0.003066 |
| 6 1 2 1 | 1 2 1 2 | 13 7 | (-) 151 | -0.005232 |
| 6 1 2 1 | 2 2 1 2 | 14 7 | (-) 152 | 0.005523 |
| 6 1 2 1 | 3 2 1 2 | 15 7 | (-) 153 | 0.005232 |
| 7 1 3 1 | 1 2 1 2 | 16 7 | (-) 154 | -0.005523 |
| 5 2 1 2 | 5 1 2 1 | 11 11 | (+) 241 | 0.004194 |
| 5 2 1 2 | 1 2 1 1 | 1 12 | (-) 254 | -0.013743 |
| 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | -0.003270 |
| 5 2 1 2 | 3 2 1 1 | 3 12 | (-) 256 | -0.003673 |
| 5 2 1 2 | 2 2 2 1 | 8 12 | (-) 261 | 0.002946 |
| 6 2 2 2 | 1 1 1 1 | 13 11 | (+) 243 | -0.003401 |
| 6 2 2 2 | 1 2 1 1 | 13 12 | (+) 266 | 0.003192 |
| 6 2 2 2 | 1 2 1 1 | 13 12 | (-) 266 | -0.003044 |
| 6 2 2 2 | 2 2 1 1 | 14 12 | (+) 267 | -0.005306 |
| 6 2 2 2 | 2 2 1 1 | 14 12 | (-) 267 | 0.008009 |
| 7 2 3 2 | 1 1 1 1 | 16 11 | (-) 246 | 0.005028 |
| 1 2 5 2 | 3 1 1 1 | 21 11 | (-) 251 | -0.009291 |
| 1 2 5 2 | 5 1 1 1 | 23 11 | (-) 253 | 0.006206 |
| 1 2 5 2 | 2 2 1 1 | 20 12 | (-) 273 | 0.014010 |
| 1 2 5 2 | 3 2 1 1 | 21 12 | (-) 274 | -0.003918 |
| 1 2 5 2 | 4 2 1 1 | 22 12 | (-) 275 | 0.005792 |
| 1 2 5 2 | 5 2 1 1 | 23 12 | (-) 276 | -0.003987 |
| 5 3 1 3 | 1 1 1 1 | 1 13 | (-) 277 | 0.003480 |
| 5 3 1 3 | 2 2 1 1 | 2 14 | (+) 301 | -0.004194 |
| 5 3 1 3 | 4 2 1 1 | 4 14 | (+) 303 | -0.003401 |
| 5 3 1 3 | 1 2 2 1 | 7 14 | (-) 306 | -0.005028 |
| 5 3 1 3 | 6 2 2 1 | 12 14 | (+) 311 | -0.005741 |
| 5 3 1 3 | 6 2 2 1 | 12 14 | (-) 311 | -0.006206 |
| 6 3 2 3 | 1 2 1 1 | 13 14 | (+) 312 | 0.003782 |
| 6 3 2 3 | 1 2 1 1 | 13 14 | (-) 312 | 0.013743 |
| 6 3 2 3 | 2 2 1 1 | 14 14 | (-) 313 | 0.009291 |
| 7 3 3 3 | 2 1 1 1 | 17 13 | (-) 293 | -0.002935 |
| 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | 0.003270 |
| 7 3 3 3 | 2 2 1 1 | 17 14 | (-) 316 | 0.003673 |
| 1 3 5 3 | 4 2 1 1 | 22 14 | (-) 321 | -0.002946 |
| 5 5 1 5 | 4 1 1 1 | 4 15 | (+) 326 | -0.003192 |
| 5 5 1 5 | 4 1 1 1 | 4 15 | (-) 326 | 0.003044 |
| 5 5 1 5 | 5 1 1 1 | 5 15 | (+) 327 | 0.005306 |
| 5 5 1 5 | 5 1 1 1 | 5 15 | (-) 327 | -0.008009 |
| 5 5 1 5 | 3 1 2 1 | 9 15 | (+) 331 | 0.002944 |
| 5 5 1 5 | 3 1 2 1 | 9 15 | (-) 331 | -0.014010 |
| 5 5 1 5 | 4 1 2 1 | 10 15 | (-) 332 | 0.003918 |
| 5 5 1 5 | 6 2 1 1 | 6 16 | (-) 351 | 0.002935 |
| 5 5 1 5 | 1 4 1 1 | 1 18 | (-) 392 | -0.004212 |
| 5 5 1 5 | 2 4 1 1 | 2 18 | (-) 393 | -0.005273 |
| 5 5 1 5 | 3 4 1 1 | 3 18 | (-) 394 | 0.004212 |
| 6 5 2 5 | 1 1 1 1 | 13 15 | (-) 335 | -0.005792 |
| 6 5 2 5 | 2 1 1 1 | 14 15 | (-) 336 | 0.003987 |
| 6 5 2 5 | 3 1 1 1 | 15 15 | (-) 337 | -0.003480 |
| 1 5 5 5 | 5 3 1 1 | 23 17 | (-) 391 | 0.005273 |
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 461 | -0.004156 |
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 462 | -0.004630 |
| 6 2 1 1 | 1 1 2 1 | 4 1 | (-) 464 | 0.005427 |
| 6 2 1 1 | 2 1 2 1 | 5 1 | (-) 465 | 0.003219 |
| 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 506 | -0.006989 |
| 6 2 1 1 | 2 2 1 2 | 2 4 | (-) 507 | -0.003234 |
| 5 2 2 1 | 1 1 1 1 | 7 1 | (-) 467 | -0.011103 |
| 5 2 2 1 | 2 1 1 1 | 8 1 | (-) 468 | -0.003672 |
| 5 2 2 1 | 4 1 1 1 | 10 1 | (-) 470 | 0.004136 |
| 5 2 2 1 | 5 1 1 1 | 11 1 | (-) 471 | 0.005373 |
| 5 2 2 1 | 6 1 1 1 | 12 1 | (-) 472 | 0.003272 |
| 5 2 2 1 | 5 1 1 2 | 11 3 | (+) 501 | 0.003666 |
| 8 2 3 1 | 1 1 1 2 | 13 3 | (-) 503 | 0.004095 |
| 8 2 3 1 | 1 2 1 2 | 13 4 | (-) 518 | -0.002979 |
| 2 2 5 1 | 1 1 1 2 | 14 3 | (-) 504 | 0.003458 |
| 2 2 5 1 | 2 1 1 2 | 15 3 | (-) 505 | -0.004041 |
| 6 1 1 2 | 1 2 1 1 | 1 6 | (-) 536 | -0.003139 |
| 6 1 1 2 | 2 3 2 1 | 5 7 | (+) 555 | -0.006011 |
| 6 1 1 2 | 1 5 1 1 | 1 9 | (-) 581 | 0.003092 |
| 5 1 2 2 | 5 3 1 1 | 11 7 | (-) 561 | 0.004627 |
| 5 1 2 2 | 6 3 1 1 | 12 7 | (+) 562 | -0.003703 |
| 5 1 2 2 | 6 3 1 1 | 12 7 | (-) 562 | 0.005760 |
| 5 1 2 2 | 3 4 1 1 | 9 8 | (-) 574 | 0.003219 |
| 5 1 2 2 | 4 4 1 1 | 10 8 | (-) 575 | 0.005027 |
| 5 1 2 2 | 1 5 1 1 | 7 9 | (-) 587 | 0.003784 |
| 5 1 2 2 | 2 5 1 1 | 8 9 | (-) 588 | 0.010658 |
| 8 1 3 2 | 1 2 1 1 | 13 6 | (-) 548 | 0.005547 |
| 8 1 3 2 | 1 3 1 1 | 13 7 | (+) 563 | -0.002961 |
| 2 1 5 2 | 1 2 1 1 | 14 6 | (+) 549 | -0.003005 |
| 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | 0.012544 |
| 2 1 5 2 | 2 2 1 1 | 15 6 | (+) 550 | 0.003472 |
| 2 1 5 2 | 2 2 1 1 | 15 6 | (-) 550 | 0.004291 |
| 5 6 2 5 | 4 1 1 1 | 10 11 | (-) 620 | 0.003441 |
| 8 6 3 5 | 1 1 1 1 | 13 11 | (-) 623 | -0.004151 |
| 8 6 3 5 | 1 3 1 1 | 13 13 | (-) 653 | -0.004999 |
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 656 | 0.004156 |
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 657 | 0.004630 |
| 7 3 1 1 | 1 1 2 1 | 4 1 | (-) 659 | -0.005427 |
| 7 3 1 1 | 2 1 2 1 | 5 1 | (-) 660 | -0.004136 |
| 7 3 1 1 | 3 1 2 1 | 6 1 | (-) 661 | -0.003219 |
| 7 3 1 1 | 1 2 1 2 | 1 4 | (-) 701 | 0.004041 |
| 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 702 | -0.006989 |
| 7 3 1 1 | 3 2 1 2 | 3 4 | (-) 703 | 0.003234 |
| 5 3 3 1 | 1 1 1 1 | 8 1 | (-) 663 | -0.011103 |
| 5 3 3 1 | 2 1 1 1 | 9 1 | (-) 664 | 0.003672 |
| 5 3 3 1 | 4 1 1 1 | 11 1 | (-) 666 | -0.005373 |
| 5 3 3 1 | 5 1 1 1 | 12 1 | (-) 667 | -0.003272 |
| 5 3 3 1 | 4 1 1 2 | 11 3 | (+) 696 | -0.003666 |
| 5 3 3 1 | 6 1 1 2 | 13 3 | (-) 698 | -0.004095 |
| 3 3 5 1 | 2 1 1 2 | 15 3 | (-) 700 | -0.003458 |
| 3 3 5 1 | 1 2 1 2 | 14 4 | (-) 714 | 0.002979 |
| 7 1 1 3 | 1 1 1 1 | 1 6 | (-) 731 | 0.003139 |
| 7 1 1 3 | 3 2 2 1 | 6 7 | (-) 751 | -0.005547 |
| 7 1 1 3 | 3 3 1 1 | 3 8 | (+) 763 | 0.006011 |
| 7 1 1 3 | 1 3 2 1 | 4 8 | (-) 764 | -0.004627 |
| 7 1 1 3 | 2 4 1 1 | 2 9 | (-) 777 | -0.003219 |
| 7 1 1 3 | 3 5 2 1 | 6 10 | (-) 796 | 0.010658 |
| 8 1 2 3 | 1 1 1 1 | 7 6 | (-) 737 | -0.003441 |
| 5 1 3 3 | 4 1 1 1 | 11 6 | (-) 741 | -0.004151 |
| 5 1 3 3 | 5 2 1 1 | 12 7 | (+) 757 | 0.003005 |
| 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.012544 |
| 5 1 3 3 | 6 2 1 1 | 13 7 | (+) 758 | -0.003472 |
| 5 1 3 3 | 6 2 1 1 | 13 7 | (-) 758 | -0.004291 |
| 5 1 3 3 | 3 3 1 1 | 10 8 | (+) 770 | 0.003703 |
| 5 1 3 3 | 3 3 1 1 | 10 8 | (-) 770 | -0.005760 |
| 5 1 3 3 | 4 3 1 1 | 11 8 | (+) 771 | 0.002961 |
| 5 1 3 3 | 1 4 1 1 | 8 9 | (-) 783 | -0.005027 |
| 3 1 5 3 | 1 4 1 1 | 14 9 | (-) 789 | 0.003092 |
| 3 1 5 3 | 2 4 1 1 | 15 9 | (-) 790 | 0.003784 |
| 5 7 3 5 | 6 3 1 1 | 13 13 | (-) 848 | 0.004999 |
| 6 4 3 1 | 1 1 1 2 | 6 2 | (+) 865 | -0.004704 |
| 6 4 3 1 | 1 1 1 2 | 6 2 | (-) 865 | -0.006434 |
| 6 4 3 1 | 2 1 1 2 | 7 2 | (+) 866 | -0.003141 |
| 6 4 3 1 | 2 1 1 2 | 7 2 | (-) 866 | -0.004045 |
| 8 3 1 2 | 1 1 1 1 | 1 3 | (-) 869 | 0.004077 |
| 7 3 2 2 | 1 1 1 1 | 3 3 | (+) 871 | -0.004151 |
| 7 3 2 2 | 1 1 1 1 | 3 3 | (-) 871 | -0.006798 |
| 6 3 3 2 | 3 1 1 1 | 8 3 | (-) 876 | 0.003416 |
| 4 3 5 2 | 1 2 1 1 | 9 4 | (+) 886 | 0.004704 |
| 4 3 5 2 | 1 2 1 1 | 9 4 | (-) 886 | 0.006434 |
| 8 2 1 3 | 1 1 1 1 | 1 5 | (+) 887 | 0.003141 |
| 8 2 1 3 | 1 1 1 1 | 1 5 | (-) 887 | 0.004045 |
| 8 2 1 3 | 1 1 2 1 | 2 5 | (+) 888 | -0.005741 |
| 8 2 1 3 | 1 1 2 1 | 2 5 | (-) 888 | -0.004077 |
| 7 2 2 3 | 1 1 1 1 | 3 5 | (+) 889 | 0.003782 |
| 6 2 3 3 | 1 1 1 1 | 6 5 | (+) 892 | 0.004151 |
| 6 2 3 3 | 1 1 1 1 | 6 5 | (-) 892 | 0.006798 |
| 4 2 5 3 | 1 1 1 1 | 9 5 | (+) 895 | 0.002944 |
| 4 2 5 3 | 1 1 1 1 | 9 5 | (-) 895 | -0.003416 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9882
Printed all single excitations greater than 0.199477
Printed all double excitations greater than 0.002890
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.1845 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4688 %
Double Excitation Contribution (+/-): 0.2632 % / 2.2680 %
||T1||/||T2|| : 6.2055
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 7 | | 0.965976 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | 0.042999 |
| 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | 0.042999 |
| 6 2 1 1 | 2 2 2 2 | 5 4 | (-) 510 | -0.071883 |
| 7 3 1 1 | 2 2 2 2 | 5 4 | (-) 705 | -0.071883 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9732
Printed all single excitations greater than 0.197453
Printed all double excitations greater than 0.031819
*******************************************************************************
--------------------------
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 0.3757168082 10.2237744220
2 0.8974757184 24.4215565917
3 0.9607793181 26.1441351649
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -108.883442849234044
@@ 6 2 -108.361683939059432
@@ 6 3 -108.298380339363476
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.2238 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2531 %
Double Excitation Contribution : 5.7469 %
||T1||/||T2|| : 4.0498
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 | | 0.962395 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 4 1 2 1 | 10 5 | 102 | 0.054216 |
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.151652 |
| 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.094534 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.055487 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9819
Printed all single excitations greater than 0.194168
Printed all double excitations greater than 0.047945
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.4216 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9223 %
Double Excitation Contribution : 9.0777 %
||T1||/||T2|| : 3.1648
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 | | 0.932865 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.176259 |
| 2 1 5 1 | 2 4 1 2 | 15 9 | 434 | -0.076576 |
| 8 4 1 2 | 1 1 1 1 | 1 5 | 741 | 0.100022 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.065074 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9599
Printed all single excitations greater than 0.190706
Printed all double excitations greater than 0.060259
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.1441 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 40.2589 %
Double Excitation Contribution : 59.7411 %
||T1||/||T2|| : 0.8209
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 | | -0.257861 |
| 6 1 | 1 1 | 1 | | 0.545745 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.547128 |
| 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.177283 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.457801 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9512
Printed all single excitations greater than 0.126900
Printed all double excitations greater than 0.154585
*******************************************************************************
--------------------------
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 0.3216594720 8.7527994766
2 0.8677733736 23.6133146749
3 0.9115294607 24.8039783738
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -108.937500185459328
@@ 6 2 -108.391386283877651
@@ 6 3 -108.347630196728502
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.7528 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8036 %
Double Excitation Contribution (+/-): 0.2286 % / 0.9678 %
||T1||/||T2|| : 9.0875
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 | | 0.984220 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | 0.032542 |
| 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.054353 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.029683 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | -0.023472 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9870
Printed all single excitations greater than 0.198800
Printed all double excitations greater than 0.021876
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.6133 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6887 %
Double Excitation Contribution (+/-): 0.2578 % / 2.0534 %
||T1||/||T2|| : 6.5013
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 | | 0.962133 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | -0.083627 |
| 8 4 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.061124 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9677
Printed all single excitations greater than 0.197675
Printed all double excitations greater than 0.030406
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.8040 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 26.4939 %
Double Excitation Contribution (+/-): 11.0988 % / 62.4072 %
||T1||/||T2|| : 0.6004
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 | | -0.147618 |
| 5 2 | 1 1 | 7 | | -0.154795 |
| 6 1 | 1 1 | 1 | | 0.452849 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | -0.449096 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.321893 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | -0.605318 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9605
Printed all single excitations greater than 0.102944
Printed all double excitations greater than 0.171471
*******************************************************************************
--------------------------
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 0.3757168082 10.2237744220
2 0.8974757184 24.4215565917
3 0.9607793181 26.1441351649
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -108.883442849234044
@@ 7 2 -108.361683939059432
@@ 7 3 -108.298380339363476
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.2238 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2531 %
Double Excitation Contribution : 5.7469 %
||T1||/||T2|| : 4.0498
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 | | 0.962395 |
+-----------------------------------------------------------------------------+
| 5 4 1 2 | 4 1 2 1 | 10 5 | 102 | 0.054216 |
| 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.094534 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.151652 |
| 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.055487 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9819
Printed all single excitations greater than 0.194168
Printed all double excitations greater than 0.047945
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.4216 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9223 %
Double Excitation Contribution : 9.0777 %
||T1||/||T2|| : 3.1648
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 | | 0.932865 |
+-----------------------------------------------------------------------------+
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.176259 |
| 7 2 1 2 | 2 1 2 1 | 5 11 | 559 | -0.076576 |
| 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.065074 |
| 7 1 2 2 | 2 5 1 1 | 4 9 | 780 | 0.100022 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9599
Printed all single excitations greater than 0.190706
Printed all double excitations greater than 0.060259
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.1441 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 40.2589 %
Double Excitation Contribution : 59.7411 %
||T1||/||T2|| : 0.8209
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 | | -0.257861 |
| 7 1 | 1 1 | 1 | | 0.545745 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.177283 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.547128 |
| 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.457801 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9512
Printed all single excitations greater than 0.126900
Printed all double excitations greater than 0.154585
*******************************************************************************
--------------------------
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 0.3216594720 8.7527994766
2 0.8677733736 23.6133146749
3 0.9115294607 24.8039783738
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -108.937500185459328
@@ 7 2 -108.391386283877651
@@ 7 3 -108.347630196728502
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.7528 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8036 %
Double Excitation Contribution (+/-): 0.2286 % / 0.9678 %
||T1||/||T2|| : 9.0875
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 | | 0.984220 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.029683 |
| 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.054353 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | 0.032542 |
| 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.023472 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9870
Printed all single excitations greater than 0.198800
Printed all double excitations greater than 0.021876
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.6133 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6887 %
Double Excitation Contribution (+/-): 0.2578 % / 2.0534 %
||T1||/||T2|| : 6.5013
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 | | 0.962133 |
+-----------------------------------------------------------------------------+
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | -0.083627 |
| 7 1 2 2 | 2 5 1 1 | 4 9 | (-) 780 | -0.061124 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9677
Printed all single excitations greater than 0.197675
Printed all double excitations greater than 0.030406
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.8040 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 26.4939 %
Double Excitation Contribution (+/-): 11.0988 % / 62.4072 %
||T1||/||T2|| : 0.6004
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 | | -0.147618 |
| 5 3 | 1 1 | 8 | | -0.154795 |
| 7 1 | 1 1 | 1 | | 0.452849 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.321893 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | -0.449096 |
| 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.605318 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9605
Printed all single excitations greater than 0.102944
Printed all double excitations greater than 0.171471
*******************************************************************************
--------------------------
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 0.4121734432 11.2158099235
2 0.4273613213 11.6290931094
3 1.0648442573 28.9758862094
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -108.846986214251331
@@ 8 2 -108.831798336166543
@@ 8 3 -108.194315400119208
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.2158 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9956 %
Double Excitation Contribution : 2.0044 %
||T1||/||T2|| : 6.9921
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 | | 0.693970 |
| 7 2 | 1 1 | 3 | | -0.693970 |
+-----------------------------------------------------------------------------+
| 7 4 3 1 | 2 1 1 1 | 17 1 | 17 | 0.007563 |
| 1 4 5 1 | 1 1 1 1 | 19 1 | 19 | -0.007563 |
| 5 3 1 2 | 6 1 1 1 | 6 3 | 52 | -0.009978 |
| 5 3 1 2 | 1 1 2 1 | 7 3 | 53 | 0.010647 |
| 5 3 1 2 | 2 1 2 1 | 8 3 | 54 | 0.009978 |
| 5 3 1 2 | 3 1 2 1 | 9 3 | 55 | -0.010647 |
| 7 3 3 2 | 1 2 1 1 | 16 4 | 85 | 0.012453 |
| 7 3 3 2 | 2 2 1 1 | 17 4 | 86 | 0.008166 |
| 7 3 3 2 | 3 2 1 1 | 18 4 | 87 | -0.018526 |
| 1 3 5 2 | 1 2 1 1 | 19 4 | 88 | 0.015574 |
| 1 3 5 2 | 2 2 1 1 | 20 4 | 89 | 0.014252 |
| 1 3 5 2 | 3 2 1 1 | 21 4 | 90 | -0.021568 |
| 1 3 5 2 | 4 2 1 1 | 22 4 | 91 | 0.013729 |
| 5 2 1 3 | 2 1 1 1 | 2 5 | 94 | -0.015396 |
| 5 2 1 3 | 3 1 1 1 | 3 5 | 95 | 0.006620 |
| 5 2 1 3 | 4 1 1 1 | 4 5 | 96 | 0.013815 |
| 5 2 1 3 | 5 1 1 1 | 5 5 | 97 | -0.007598 |
| 5 2 1 3 | 1 2 1 1 | 1 6 | 116 | 0.007598 |
| 5 2 1 3 | 2 2 1 1 | 2 6 | 117 | 0.015396 |
| 5 2 1 3 | 3 2 1 1 | 3 6 | 118 | -0.006620 |
| 6 2 2 3 | 2 1 1 1 | 14 5 | 106 | -0.012453 |
| 6 2 2 3 | 3 1 1 1 | 15 5 | 107 | -0.008166 |
| 7 2 3 3 | 1 1 1 1 | 16 5 | 108 | -0.014252 |
| 7 2 3 3 | 2 1 1 1 | 17 5 | 109 | 0.021568 |
| 7 2 3 3 | 3 1 1 1 | 18 5 | 110 | 0.018526 |
| 1 2 5 3 | 1 1 1 1 | 19 5 | 111 | -0.015574 |
| 1 2 5 3 | 2 1 1 1 | 20 5 | 112 | -0.013729 |
| 1 2 5 3 | 5 1 1 1 | 23 5 | 115 | -0.013815 |
| 1 2 5 3 | 3 2 1 1 | 21 6 | 136 | 0.010112 |
| 1 2 5 3 | 4 2 1 1 | 22 6 | 137 | -0.008132 |
| 1 2 5 3 | 5 2 1 1 | 23 6 | 138 | -0.010112 |
| 5 8 1 5 | 1 1 1 1 | 1 7 | 139 | 0.008132 |
| 6 3 1 1 | 1 1 1 1 | 1 1 | 162 | -0.008181 |
| 6 3 1 1 | 2 1 1 1 | 2 1 | 163 | -0.009498 |
| 6 3 1 1 | 1 1 2 1 | 4 1 | 165 | 0.010549 |
| 6 3 1 1 | 2 1 2 1 | 5 1 | 166 | 0.021624 |
| 6 3 1 1 | 3 1 2 1 | 6 1 | 167 | 0.006355 |
| 6 3 1 1 | 2 2 1 2 | 2 4 | 208 | 0.014042 |
| 5 3 2 1 | 2 1 1 1 | 8 1 | 169 | 0.021624 |
| 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | 0.010323 |
| 5 3 2 1 | 6 1 1 1 | 12 1 | 173 | 0.006618 |
| 8 3 3 1 | 1 1 1 2 | 13 3 | 204 | 0.008191 |
| 2 3 5 1 | 1 1 1 2 | 14 3 | 205 | 0.014042 |
| 6 1 1 3 | 1 1 1 1 | 1 6 | 237 | -0.006596 |
| 6 1 1 3 | 1 2 2 1 | 4 7 | 255 | -0.005712 |
| 6 1 1 3 | 3 2 2 1 | 6 7 | 257 | -0.009425 |
| 6 1 1 3 | 1 3 2 1 | 4 8 | 270 | -0.006382 |
| 6 1 1 3 | 1 4 1 1 | 1 9 | 282 | 0.006527 |
| 5 1 2 3 | 2 1 1 1 | 8 6 | 244 | -0.011140 |
| 5 1 2 3 | 5 1 1 1 | 11 6 | 247 | -0.011140 |
| 5 1 2 3 | 3 2 1 1 | 9 7 | 260 | -0.009425 |
| 5 1 2 3 | 1 3 1 1 | 7 8 | 273 | -0.006382 |
| 5 1 2 3 | 2 4 1 1 | 8 9 | 289 | 0.021906 |
| 6 7 1 5 | 2 2 1 1 | 2 12 | 328 | -0.021906 |
| 5 7 2 5 | 4 1 1 1 | 10 11 | 321 | -0.006527 |
| 8 7 3 5 | 1 3 1 1 | 13 13 | 354 | -0.010570 |
| 7 2 1 1 | 1 1 1 1 | 1 1 | 357 | 0.008181 |
| 7 2 1 1 | 2 1 1 1 | 2 1 | 358 | 0.009498 |
| 7 2 1 1 | 1 1 2 1 | 4 1 | 360 | -0.010549 |
| 7 2 1 1 | 2 1 2 1 | 5 1 | 361 | -0.006355 |
| 7 2 1 1 | 1 2 1 2 | 1 4 | 402 | 0.014042 |
| 7 2 1 1 | 1 2 2 2 | 4 4 | 405 | -0.014042 |
| 8 2 2 1 | 1 1 1 1 | 7 1 | 363 | 0.021624 |
| 5 2 3 1 | 3 1 1 1 | 10 1 | 366 | -0.021624 |
| 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | -0.010323 |
| 5 2 3 1 | 5 1 1 1 | 12 1 | 368 | -0.006618 |
| 5 2 3 1 | 6 1 1 2 | 13 3 | 399 | -0.008191 |
| 7 1 1 2 | 1 2 1 1 | 1 6 | 432 | 0.006596 |
| 7 1 1 2 | 2 4 1 1 | 2 8 | 463 | 0.005712 |
| 7 1 1 2 | 3 4 2 1 | 6 8 | 467 | -0.009425 |
| 7 1 1 2 | 1 5 2 1 | 4 9 | 480 | -0.006382 |
| 8 1 2 2 | 1 2 1 1 | 7 6 | 438 | 0.006527 |
| 8 1 2 2 | 1 5 1 1 | 7 9 | 483 | 0.006382 |
| 5 1 3 2 | 1 3 1 1 | 8 7 | 454 | -0.011140 |
| 5 1 3 2 | 4 3 1 1 | 11 7 | 457 | 0.011140 |
| 5 1 3 2 | 2 4 1 1 | 9 8 | 470 | 0.009425 |
| 3 1 5 2 | 1 2 1 1 | 14 6 | 445 | 0.021906 |
| 3 1 5 2 | 1 5 1 1 | 14 9 | 490 | 0.006527 |
| 7 4 1 3 | 3 1 2 1 | 6 10 | 497 | 0.021906 |
| 5 6 3 5 | 6 3 1 1 | 13 13 | 549 | 0.010570 |
| 8 1 1 1 | 1 1 1 2 | 1 6 | 597 | -0.010648 |
| 8 1 1 1 | 1 2 1 2 | 1 7 | 606 | 0.007089 |
| 8 1 1 1 | 1 2 2 2 | 2 7 | 607 | 0.006834 |
| 8 1 1 1 | 1 4 1 2 | 1 9 | 624 | -0.020436 |
| 7 1 2 1 | 1 1 1 2 | 3 6 | 599 | 0.008166 |
| 7 1 2 1 | 2 2 1 2 | 4 7 | 609 | 0.013729 |
| 7 1 2 1 | 1 3 1 2 | 3 8 | 617 | 0.005993 |
| 7 1 2 1 | 2 3 1 2 | 4 8 | 618 | -0.015778 |
| 7 1 2 1 | 1 4 1 2 | 3 9 | 626 | -0.011591 |
| 7 1 2 1 | 2 4 1 2 | 4 9 | 627 | 0.007485 |
| 7 1 2 1 | 3 4 1 2 | 5 9 | 628 | -0.007020 |
| 6 1 3 1 | 2 5 1 1 | 7 5 | 594 | 0.012453 |
| 6 1 3 1 | 2 1 1 2 | 7 6 | 603 | 0.018295 |
| 6 1 3 1 | 2 2 1 2 | 7 7 | 612 | -0.005876 |
| 6 1 3 1 | 3 3 1 2 | 8 8 | 622 | -0.018855 |
| 4 1 5 1 | 1 1 1 2 | 9 6 | 605 | 0.012301 |
| 7 2 2 2 | 2 2 1 1 | 4 12 | 654 | 0.012453 |
| 6 2 3 2 | 2 2 1 1 | 7 12 | 657 | 0.010648 |
| 4 2 5 2 | 1 2 1 1 | 9 12 | 659 | 0.008166 |
| 8 3 1 3 | 1 2 1 1 | 1 14 | 669 | 0.013729 |
| 7 3 2 3 | 2 1 1 1 | 4 13 | 663 | -0.012301 |
| 7 3 2 3 | 2 2 1 1 | 4 14 | 672 | 0.005876 |
| 6 3 3 3 | 1 1 1 1 | 6 13 | 665 | -0.018295 |
| 6 3 3 3 | 2 1 1 1 | 7 13 | 666 | -0.007089 |
| 6 3 3 3 | 3 1 1 1 | 8 13 | 667 | -0.006834 |
| 4 3 5 3 | 1 2 1 1 | 9 14 | 677 | -0.005993 |
| 8 5 1 5 | 1 1 1 1 | 1 15 | 678 | 0.015778 |
| 8 5 1 5 | 1 2 1 1 | 1 16 | 687 | -0.007485 |
| 8 5 1 5 | 1 2 2 1 | 2 16 | 688 | 0.007020 |
| 7 5 2 5 | 3 1 1 1 | 5 15 | 682 | 0.020436 |
| 6 5 3 5 | 2 1 1 1 | 7 15 | 684 | 0.018855 |
| 4 5 5 5 | 1 1 1 1 | 9 15 | 686 | 0.011591 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9902
Printed all single excitations greater than 0.197985
Printed all double excitations greater than 0.005663
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.6291 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7864 %
Double Excitation Contribution : 3.2136 %
||T1||/||T2|| : 5.4880
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 | | 0.690727 |
| 7 2 | 1 1 | 3 | | 0.690726 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | 0.063723 |
| 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | 0.043295 |
| 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | 0.063723 |
| 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | 0.043295 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.196760
Printed all double excitations greater than 0.035853
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.9759 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0217 %
Double Excitation Contribution : 99.9783 %
||T1||/||T2|| : 0.0147
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 6 | | 0.009789 |
| 6 3 | 2 1 | 7 | | -0.003594 |
| 7 2 | 1 1 | 3 | | -0.009789 |
| 7 2 | 2 1 | 4 | | 0.003594 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | 0.683842 |
| 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | -0.683843 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9672
Printed all single excitations greater than 0.002950
Printed all double excitations greater than 0.199978
*******************************************************************************
--------------------------
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 0.3687623505 10.0345340010
2 0.4026010461 10.9553317483
3 0.8847206622 24.0744738563
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -108.890397306954426
@@ 8 2 -108.856558611345378
@@ 8 3 -108.374438995277046
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.0345 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4782 %
Double Excitation Contribution (+/-): 0.0846 % / 0.4373 %
||T1||/||T2|| : 13.8071
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 | | 0.697245 |
| 7 2 | 1 1 | 3 | | 0.697248 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.003067 |
| 5 4 1 1 | 5 1 1 1 | 5 1 | (-) 5 | -0.003067 |
| 7 4 3 1 | 2 1 1 1 | 17 1 | (-) 17 | -0.004069 |
| 1 4 5 1 | 1 1 1 1 | 19 1 | (-) 19 | -0.004069 |
| 5 3 1 2 | 6 1 1 1 | 6 3 | (-) 52 | 0.005231 |
| 5 3 1 2 | 1 1 2 1 | 7 3 | (-) 53 | -0.005523 |
| 5 3 1 2 | 2 1 2 1 | 8 3 | (-) 54 | 0.005231 |
| 5 3 1 2 | 3 1 2 1 | 9 3 | (-) 55 | -0.005523 |
| 7 3 3 2 | 1 2 1 1 | 16 4 | (+) 85 | -0.003401 |
| 7 3 3 2 | 3 2 1 1 | 18 4 | (-) 87 | 0.006078 |
| 1 3 5 2 | 1 2 1 1 | 19 4 | (-) 88 | -0.006841 |
| 1 3 5 2 | 2 2 1 1 | 20 4 | (-) 89 | 0.009419 |
| 1 3 5 2 | 3 2 1 1 | 21 4 | (-) 90 | -0.008732 |
| 5 2 1 3 | 2 1 1 1 | 2 5 | (-) 94 | 0.004241 |
| 5 2 1 3 | 3 1 1 1 | 3 5 | (-) 95 | -0.003030 |
| 5 2 1 3 | 4 1 1 1 | 4 5 | (-) 96 | 0.007382 |
| 5 2 1 3 | 5 1 1 1 | 5 5 | (-) 97 | -0.003652 |
| 5 2 1 3 | 1 2 1 1 | 1 6 | (-) 116 | -0.003652 |
| 5 2 1 3 | 2 2 1 1 | 2 6 | (-) 117 | 0.004241 |
| 5 2 1 3 | 3 2 1 1 | 3 6 | (-) 118 | -0.003030 |
| 6 2 2 3 | 2 1 1 1 | 14 5 | (+) 106 | -0.003401 |
| 7 2 3 3 | 1 1 1 1 | 16 5 | (+) 108 | 0.005743 |
| 7 2 3 3 | 1 1 1 1 | 16 5 | (-) 108 | 0.009419 |
| 7 2 3 3 | 2 1 1 1 | 17 5 | (+) 109 | -0.003782 |
| 7 2 3 3 | 2 1 1 1 | 17 5 | (-) 109 | -0.008732 |
| 7 2 3 3 | 3 1 1 1 | 18 5 | (-) 110 | 0.006078 |
| 1 2 5 3 | 1 1 1 1 | 19 5 | (-) 111 | -0.006841 |
| 1 2 5 3 | 5 1 1 1 | 23 5 | (+) 115 | -0.002943 |
| 1 2 5 3 | 5 1 1 1 | 23 5 | (-) 115 | 0.007382 |
| 1 2 5 3 | 3 2 1 1 | 21 6 | (-) 136 | -0.005273 |
| 1 2 5 3 | 4 2 1 1 | 22 6 | (-) 137 | 0.004213 |
| 1 2 5 3 | 5 2 1 1 | 23 6 | (-) 138 | -0.005273 |
| 5 8 1 5 | 1 1 1 1 | 1 7 | (-) 139 | 0.004213 |
| 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 162 | 0.004156 |
| 6 3 1 1 | 2 1 1 1 | 2 1 | (-) 163 | 0.004630 |
| 6 3 1 1 | 1 1 2 1 | 4 1 | (-) 165 | -0.005428 |
| 6 3 1 1 | 2 1 2 1 | 5 1 | (-) 166 | -0.011104 |
| 6 3 1 1 | 3 1 2 1 | 6 1 | (-) 167 | -0.003219 |
| 6 3 1 1 | 1 2 1 2 | 1 4 | (-) 207 | 0.004042 |
| 6 3 1 1 | 3 2 1 2 | 3 4 | (-) 209 | 0.003234 |
| 5 3 2 1 | 2 1 1 1 | 8 1 | (-) 169 | -0.004136 |
| 5 3 2 1 | 3 1 1 1 | 9 1 | (-) 170 | 0.003672 |
| 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | -0.005369 |
| 5 3 2 1 | 6 1 1 1 | 12 1 | (-) 173 | -0.003271 |
| 5 3 2 1 | 5 1 1 2 | 11 3 | (+) 202 | -0.003666 |
| 8 3 3 1 | 1 1 1 2 | 13 3 | (-) 204 | -0.004097 |
| 2 3 5 1 | 1 1 1 2 | 14 3 | (-) 205 | -0.006989 |
| 2 3 5 1 | 2 1 1 2 | 15 3 | (-) 206 | -0.003456 |
| 2 3 5 1 | 1 2 1 2 | 14 4 | (-) 220 | 0.002980 |
| 6 1 1 3 | 1 1 1 1 | 1 6 | (-) 237 | 0.003140 |
| 6 1 1 3 | 2 2 2 1 | 5 7 | (+) 256 | 0.006011 |
| 6 1 1 3 | 1 4 1 1 | 1 9 | (-) 282 | 0.003441 |
| 6 1 1 3 | 2 4 1 1 | 2 9 | (-) 283 | 0.004151 |
| 5 1 2 3 | 5 1 1 1 | 11 6 | (-) 247 | -0.005548 |
| 5 1 2 3 | 3 2 1 1 | 9 7 | (-) 260 | -0.004627 |
| 5 1 2 3 | 6 2 1 1 | 12 7 | (+) 263 | 0.003704 |
| 5 1 2 3 | 6 2 1 1 | 12 7 | (-) 263 | -0.005758 |
| 5 1 2 3 | 1 3 1 1 | 7 8 | (-) 273 | -0.003220 |
| 5 1 2 3 | 4 3 1 1 | 10 8 | (-) 276 | -0.005027 |
| 5 1 2 3 | 2 4 1 1 | 8 9 | (+) 289 | -0.004150 |
| 8 1 3 3 | 1 2 1 1 | 13 7 | (+) 264 | 0.002962 |
| 2 1 5 3 | 1 1 1 1 | 14 6 | (+) 250 | 0.003007 |
| 2 1 5 3 | 1 1 1 1 | 14 6 | (-) 250 | -0.012541 |
| 2 1 5 3 | 2 1 1 1 | 15 6 | (+) 251 | -0.003471 |
| 2 1 5 3 | 2 1 1 1 | 15 6 | (-) 251 | -0.004290 |
| 6 7 1 5 | 2 2 1 1 | 2 12 | (-) 328 | 0.010658 |
| 5 7 2 5 | 4 1 1 1 | 10 11 | (-) 321 | 0.003092 |
| 8 7 3 5 | 1 3 1 1 | 13 13 | (-) 354 | 0.004999 |
| 2 7 5 5 | 1 1 1 1 | 14 11 | (-) 325 | 0.003783 |
| 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 357 | 0.004156 |
| 7 2 1 1 | 2 1 1 1 | 2 1 | (-) 358 | 0.004630 |
| 7 2 1 1 | 1 1 2 1 | 4 1 | (-) 360 | -0.005428 |
| 7 2 1 1 | 2 1 2 1 | 5 1 | (-) 361 | -0.003219 |
| 7 2 1 1 | 2 2 1 2 | 2 4 | (-) 403 | 0.003234 |
| 7 2 1 1 | 1 2 2 2 | 4 4 | (-) 405 | -0.006989 |
| 8 2 2 1 | 1 1 1 1 | 7 1 | (-) 363 | 0.004136 |
| 5 2 3 1 | 1 1 1 1 | 8 1 | (-) 364 | 0.003672 |
| 5 2 3 1 | 3 1 1 1 | 10 1 | (-) 366 | -0.011104 |
| 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | -0.005369 |
| 5 2 3 1 | 5 1 1 1 | 12 1 | (-) 368 | -0.003270 |
| 5 2 3 1 | 4 1 1 2 | 11 3 | (+) 397 | -0.003666 |
| 5 2 3 1 | 6 1 1 2 | 13 3 | (-) 399 | -0.004097 |
| 5 2 3 1 | 6 2 1 2 | 13 4 | (-) 414 | 0.002980 |
| 3 2 5 1 | 1 1 1 2 | 14 3 | (-) 400 | -0.003456 |
| 3 2 5 1 | 2 1 1 2 | 15 3 | (-) 401 | 0.004041 |
| 7 1 1 2 | 1 2 1 1 | 1 6 | (-) 432 | 0.003139 |
| 7 1 1 2 | 3 4 1 1 | 3 8 | (+) 464 | 0.006011 |
| 7 1 1 2 | 3 4 2 1 | 6 8 | (-) 467 | 0.004627 |
| 7 1 1 2 | 1 5 2 1 | 4 9 | (-) 480 | 0.003220 |
| 8 1 2 2 | 1 2 1 1 | 7 6 | (-) 438 | 0.003092 |
| 5 1 3 2 | 3 2 1 1 | 10 6 | (-) 441 | -0.003783 |
| 5 1 3 2 | 1 3 1 1 | 8 7 | (-) 454 | 0.005548 |
| 5 1 3 2 | 5 3 1 1 | 12 7 | (+) 458 | 0.003007 |
| 5 1 3 2 | 5 3 1 1 | 12 7 | (-) 458 | -0.012541 |
| 5 1 3 2 | 6 3 1 1 | 13 7 | (+) 459 | -0.003471 |
| 5 1 3 2 | 6 3 1 1 | 13 7 | (-) 459 | -0.004290 |
| 5 1 3 2 | 3 4 1 1 | 10 8 | (+) 471 | 0.003704 |
| 5 1 3 2 | 3 4 1 1 | 10 8 | (-) 471 | -0.005758 |
| 5 1 3 2 | 4 4 1 1 | 11 8 | (+) 472 | 0.002962 |
| 5 1 3 2 | 1 5 1 1 | 8 9 | (-) 484 | -0.005027 |
| 3 1 5 2 | 1 2 1 1 | 14 6 | (-) 445 | 0.010659 |
| 3 1 5 2 | 1 5 1 1 | 14 9 | (-) 490 | -0.003441 |
| 7 4 1 3 | 2 1 2 1 | 5 10 | (-) 496 | -0.004151 |
| 7 4 1 3 | 3 1 2 1 | 6 10 | (+) 497 | 0.004150 |
| 5 6 3 5 | 6 3 1 1 | 13 13 | (-) 549 | 0.004998 |
| 8 1 1 1 | 1 1 1 2 | 1 6 | (-) 597 | -0.005023 |
| 8 1 1 1 | 1 2 1 2 | 1 7 | (-) 606 | 0.003260 |
| 8 1 1 1 | 1 2 2 2 | 2 7 | (-) 607 | 0.003673 |
| 8 1 1 1 | 1 4 1 2 | 1 9 | (-) 624 | -0.010043 |
| 7 1 2 1 | 3 5 1 1 | 5 5 | (+) 592 | -0.004194 |
| 7 1 2 1 | 1 1 1 2 | 3 6 | (+) 599 | 0.003142 |
| 7 1 2 1 | 1 1 1 2 | 3 6 | (-) 599 | 0.004046 |
| 7 1 2 1 | 2 2 1 2 | 4 7 | (-) 609 | 0.006799 |
| 7 1 2 1 | 1 3 1 2 | 3 8 | (+) 617 | -0.003192 |
| 7 1 2 1 | 1 3 1 2 | 3 8 | (-) 617 | 0.003046 |
| 7 1 2 1 | 2 3 1 2 | 4 8 | (+) 618 | 0.005306 |
| 7 1 2 1 | 2 3 1 2 | 4 8 | (-) 618 | -0.008011 |
| 7 1 2 1 | 1 4 1 2 | 3 9 | (-) 626 | -0.005796 |
| 7 1 2 1 | 2 4 1 2 | 4 9 | (-) 627 | 0.003987 |
| 7 1 2 1 | 3 4 1 2 | 5 9 | (-) 628 | -0.003481 |
| 6 1 3 1 | 2 5 1 1 | 7 5 | (+) 594 | 0.004704 |
| 6 1 3 1 | 2 5 1 1 | 7 5 | (-) 594 | 0.006435 |
| 6 1 3 1 | 1 1 1 2 | 6 6 | (-) 602 | 0.003950 |
| 6 1 3 1 | 2 1 1 2 | 7 6 | (-) 603 | 0.006332 |
| 6 1 3 1 | 2 2 1 2 | 7 7 | (-) 612 | -0.002946 |
| 6 1 3 1 | 3 3 1 2 | 8 8 | (-) 622 | -0.006354 |
| 4 1 5 1 | 1 1 1 2 | 9 6 | (-) 605 | 0.005583 |
| 8 2 1 2 | 1 2 2 1 | 2 12 | (+) 652 | -0.004194 |
| 7 2 2 2 | 2 2 1 1 | 4 12 | (+) 654 | -0.004704 |
| 7 2 2 2 | 2 2 1 1 | 4 12 | (-) 654 | -0.006435 |
| 6 2 3 2 | 2 2 1 1 | 7 12 | (-) 657 | -0.005022 |
| 4 2 5 2 | 1 2 1 1 | 9 12 | (+) 659 | -0.003142 |
| 4 2 5 2 | 1 2 1 1 | 9 12 | (-) 659 | -0.004046 |
| 8 3 1 3 | 1 2 1 1 | 1 14 | (-) 669 | -0.006798 |
| 7 3 2 3 | 1 1 1 1 | 3 13 | (+) 662 | -0.005743 |
| 7 3 2 3 | 2 1 1 1 | 4 13 | (+) 663 | 0.003781 |
| 7 3 2 3 | 2 1 1 1 | 4 13 | (-) 663 | 0.005583 |
| 7 3 2 3 | 3 1 1 1 | 5 13 | (-) 664 | 0.003949 |
| 7 3 2 3 | 2 2 1 1 | 4 14 | (-) 672 | -0.002946 |
| 6 3 3 3 | 1 1 1 1 | 6 13 | (-) 665 | 0.006332 |
| 6 3 3 3 | 2 1 1 1 | 7 13 | (-) 666 | 0.003260 |
| 6 3 3 3 | 3 1 1 1 | 8 13 | (-) 667 | 0.003673 |
| 4 3 5 3 | 1 2 1 1 | 9 14 | (+) 677 | -0.003192 |
| 4 3 5 3 | 1 2 1 1 | 9 14 | (-) 677 | 0.003046 |
| 8 5 1 5 | 1 1 1 1 | 1 15 | (+) 678 | 0.005306 |
| 8 5 1 5 | 1 1 1 1 | 1 15 | (-) 678 | -0.008011 |
| 8 5 1 5 | 1 2 1 1 | 1 16 | (-) 687 | 0.003987 |
| 8 5 1 5 | 1 2 2 1 | 2 16 | (-) 688 | -0.003481 |
| 7 5 2 5 | 3 1 1 1 | 5 15 | (+) 682 | 0.002943 |
| 7 5 2 5 | 3 1 1 1 | 5 15 | (-) 682 | -0.010043 |
| 6 5 3 5 | 2 1 1 1 | 7 15 | (-) 684 | -0.006354 |
| 4 5 5 5 | 1 1 1 1 | 9 15 | (-) 686 | -0.005796 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9882
Printed all single excitations greater than 0.199477
Printed all double excitations greater than 0.002889
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.9553 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0900 %
Double Excitation Contribution (+/-): 0.1069 % / 0.8031 %
||T1||/||T2|| : 10.4352
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 | | 0.697651 |
| 7 2 | 1 1 | 3 | | -0.697651 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | -0.032209 |
| 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | -0.021931 |
| 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | 0.032209 |
| 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | 0.021931 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9882
Printed all single excitations greater than 0.199088
Printed all double excitations greater than 0.019079
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.0745 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.4755 %
Double Excitation Contribution (+/-): 0.3657 % / 98.1588 %
||T1||/||T2|| : 0.1224
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 5 | 1 1 | 9 | | -0.071406 |
| 8 1 | 1 2 | 2 | | 0.098115 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | 0.689165 |
| 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | 0.689161 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9821
Printed all single excitations greater than 0.024294
Printed all double excitations greater than 0.198519
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 20
Number of t2 amplitudes : 981
Total number of amplitudes in ccsd : 1001
Iter. 1: Coupled cluster RSTAR energy : -109.2591596574296773
Iter. 1: Coupled cluster CC3 energy : -109.2711049962400409
Iter. 2: Coupled cluster CC3 energy : -109.2702344811735884
Iter. 3: Coupled cluster CC3 energy : -109.2706146246239172
Iter. 4: Coupled cluster CC3 energy : -109.2706340260463236
Iter. 5: Coupled cluster CC3 energy : -109.2706367929079789
Iter. 6: Coupled cluster CC3 energy : -109.2706392333584944
Iter. 7: Coupled cluster CC3 energy : -109.2706399747899866
Iter. 8: Coupled cluster CC3 energy : -109.2706401507826257
Iter. 9: Coupled cluster CC3 energy : -109.2706401620617100
Iter. 10: Coupled cluster CC3 energy : -109.2706401656329831
CC3 energy converged to within 0.10D-07 is -109.270640165633
Final 2-norm of the CC vector function: 8.34110157D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -108.9547361497
Total RSTAR energy: -109.2591596574
Total CC3 energy: -109.2706401656
+--------------------------------------------+
! 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= 0.949693
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7366820324 20.0461378243
2 0.7429966541 20.2179674201
3 0.7718273089 21.0024894460
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.533958133229518
@@ 1 2 -108.527643511582880
@@ 1 3 -108.498812856740741
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.0461 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.8965 %
Double Excitation Contribution : 99.1035 %
||T1||/||T2|| : 0.0951
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 | | -0.030743 |
| 2 2 | 1 1 | 11 | | 0.052269 |
| 2 2 | 2 1 | 12 | | -0.020649 |
| 3 3 | 1 1 | 13 | | 0.052269 |
| 3 3 | 2 1 | 14 | | -0.020649 |
| 5 5 | 1 1 | 15 | | -0.039562 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | 0.368815 |
| 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | 0.368815 |
| 6 7 3 2 | 1 1 1 1 | 6 3 | 954 | 0.778593 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9419
Printed all single excitations greater than 0.018937
Printed all double excitations greater than 0.199101
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.2180 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4029 %
Double Excitation Contribution : 99.5971 %
||T1||/||T2|| : 0.0636
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 3 2 | 8 | | 0.056907 |
| 5 5 | 4 1 | 18 | | -0.026777 |
+-----------------------------------------------------------------------------+
| 6 6 5 5 | 1 1 1 1 | 11 11 | 276 | -0.247053 |
| 7 7 5 5 | 1 1 1 1 | 11 11 | 367 | 0.247057 |
| 6 6 1 1 | 1 1 2 2 | 4 4 | 706 | 0.633868 |
| 7 7 1 1 | 1 1 2 2 | 4 4 | 826 | -0.633868 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9642
Printed all single excitations greater than 0.012695
Printed all double excitations greater than 0.199597
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.0025 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.9375 %
Double Excitation Contribution : 98.0625 %
||T1||/||T2|| : 0.1406
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 | | 0.061386 |
| 5 5 | 1 1 | 15 | | -0.119196 |
+-----------------------------------------------------------------------------+
| 6 6 5 5 | 1 1 1 1 | 11 11 | 276 | -0.249469 |
| 7 7 5 5 | 1 1 1 1 | 11 11 | 367 | -0.249471 |
| 6 6 1 1 | 1 1 2 2 | 4 4 | 706 | 0.619724 |
| 7 7 1 1 | 1 1 2 2 | 4 4 | 826 | 0.619726 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9542
Printed all single excitations greater than 0.027839
Printed all double excitations greater than 0.198053
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.771827
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.740730 20.156297
2 0.748585 20.370042
3 0.776950 21.141875
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.776950
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.740626 20.153457
2 0.748434 20.365936
3 0.776811 21.138096
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.776811
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.740629 20.153533
2 0.748438 20.366043
3 0.776814 21.138194
Converged root to diff. -0.000004 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -108.493825815422596
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.1535 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.9269 %
Double Excitation Contribution : 99.0731 %
||T1||/||T2|| : 0.0967
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 | | -0.030391 |
| 2 2 | 1 1 | 11 | | 0.052951 |
| 2 2 | 2 1 | 12 | | -0.020776 |
| 3 3 | 1 1 | 13 | | 0.052951 |
| 3 3 | 2 1 | 14 | | -0.020776 |
| 5 5 | 1 1 | 15 | | -0.041465 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | 0.368862 |
| 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | 0.368862 |
| 6 7 3 2 | 1 1 1 1 | 6 3 | 954 | 0.779046 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9424
Printed all single excitations greater than 0.019255
Printed all double excitations greater than 0.199071
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.3660 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4115 %
Double Excitation Contribution : 99.5885 %
||T1||/||T2|| : 0.0643
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 3 2 | 8 | | 0.057324 |
| 5 5 | 4 1 | 18 | | -0.027397 |
+-----------------------------------------------------------------------------+
| 6 6 5 5 | 1 1 1 1 | 11 11 | 276 | -0.251681 |
| 7 7 5 5 | 1 1 1 1 | 11 11 | 367 | 0.251681 |
| 6 6 1 1 | 1 1 2 2 | 4 4 | 706 | 0.632116 |
| 7 7 1 1 | 1 1 2 2 | 4 4 | 826 | -0.632116 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9643
Printed all single excitations greater than 0.012829
Printed all double excitations greater than 0.199588
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.1382 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.0999 %
Double Excitation Contribution : 97.9001 %
||T1||/||T2|| : 0.1465
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 | | 0.063839 |
| 5 5 | 1 1 | 15 | | -0.124326 |
+-----------------------------------------------------------------------------+
| 6 6 5 5 | 1 1 1 1 | 11 11 | 276 | -0.253763 |
| 7 7 5 5 | 1 1 1 1 | 11 11 | 367 | -0.253763 |
| 6 6 1 1 | 1 1 2 2 | 4 4 | 706 | 0.618908 |
| 7 7 1 1 | 1 1 2 2 | 4 4 | 826 | 0.618908 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9563
Printed all single excitations greater than 0.028982
Printed all double excitations greater than 0.197889
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= 0.748438
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.741228 20.169833
2 0.749267 20.388605
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= 0.749267
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.741211 20.169389
2 0.749244 20.387974
Converged root to diff. 0.000023 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -108.521395878676429
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.1694 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.9316 %
Double Excitation Contribution : 99.0684 %
||T1||/||T2|| : 0.0970
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 7 | | -0.030381 |
| 2 2 | 1 1 | 11 | | 0.053051 |
| 2 2 | 2 1 | 12 | | -0.020786 |
| 3 3 | 1 1 | 13 | | 0.053051 |
| 3 3 | 2 1 | 14 | | -0.020786 |
| 5 5 | 1 1 | 15 | | -0.041726 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | 0.368816 |
| 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | 0.368816 |
| 6 7 3 2 | 1 1 1 1 | 6 3 | 954 | 0.779122 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9425
Printed all single excitations greater than 0.019303
Printed all double excitations greater than 0.199066
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.3880 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4127 %
Double Excitation Contribution : 99.5873 %
||T1||/||T2|| : 0.0644
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 3 2 | 8 | | 0.057384 |
| 5 5 | 4 1 | 18 | | -0.027479 |
+-----------------------------------------------------------------------------+
| 6 6 5 5 | 1 1 1 1 | 11 11 | 276 | -0.252276 |
| 7 7 5 5 | 1 1 1 1 | 11 11 | 367 | 0.252276 |
| 6 6 1 1 | 1 1 2 2 | 4 4 | 706 | 0.631872 |
| 7 7 1 1 | 1 1 2 2 | 4 4 | 826 | -0.631871 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9643
Printed all single excitations greater than 0.012848
Printed all double excitations greater than 0.199587
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.741211
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.741380 20.173970
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.741380
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.741376 20.173880
Converged root to diff. 0.000003 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -108.529263679295781
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.1739 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.9318 %
Double Excitation Contribution : 99.0682 %
||T1||/||T2|| : 0.0970
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 7 | | -0.030381 |
| 2 2 | 1 1 | 11 | | 0.053059 |
| 2 2 | 2 1 | 12 | | -0.020791 |
| 3 3 | 1 1 | 13 | | 0.053059 |
| 3 3 | 2 1 | 14 | | -0.020791 |
| 5 5 | 1 1 | 15 | | -0.041733 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | 0.368833 |
| 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | 0.368833 |
| 6 7 3 2 | 1 1 1 1 | 6 3 | 954 | 0.779103 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9425
Printed all single excitations greater than 0.019306
Printed all double excitations greater than 0.199066
--------------------------
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= 0.962485
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7413348685 20.1727479355
2 0.8755062530 23.8237370299
3 0.9124763671 24.8297450081
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.529305297114490
@@ 1 2 -108.395133912584285
@@ 1 3 -108.358163798518078
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.1727 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3828 %
Double Excitation Contribution (+/-): 0.0613 % / 99.5559 %
||T1||/||T2|| : 0.0620
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 11 | | -0.042045 |
| 3 3 | 1 1 | 13 | | 0.042045 |
+-----------------------------------------------------------------------------+
| 6 7 3 2 | 1 1 1 1 | 6 3 | (-) 954 | -0.971307 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9731
Printed all single excitations greater than 0.012374
Printed all double excitations greater than 0.199617
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.8237 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8622 %
Double Excitation Contribution (+/-): 0.2790 % / 1.8589 %
||T1||/||T2|| : 6.7658
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 | | -0.347964 |
| 1 1 | 2 2 | 7 | | 0.349944 |
| 5 5 | 1 1 | 15 | | 0.834856 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.049583 |
| 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | 0.049583 |
| 7 6 3 2 | 1 1 1 1 | 16 13 | (+) 553 | 0.033077 |
| 5 6 2 1 | 1 1 1 2 | 7 4 | (-) 721 | -0.055977 |
| 5 7 3 1 | 1 1 1 2 | 8 4 | (-) 848 | -0.055977 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9761
Printed all single excitations greater than 0.197851
Printed all double excitations greater than 0.029243
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.8297 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 23.0281 %
Double Excitation Contribution (+/-): 74.4100 % / 2.5619 %
||T1||/||T2|| : 0.5470
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 | | -0.146011 |
| 2 2 | 1 1 | 11 | | -0.291386 |
| 3 3 | 1 1 | 13 | | -0.291390 |
| 5 5 | 1 1 | 15 | | 0.167135 |
+-----------------------------------------------------------------------------+
| 7 6 3 2 | 1 1 1 1 | 16 13 | (+) 553 | -0.844142 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9652
Printed all single excitations greater than 0.095975
Printed all double excitations greater than 0.175467
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.912476
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.742454 20.203214
2 0.875591 23.826037
3 0.913803 24.865832
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.913803
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.742425 20.202419
2 0.875591 23.826037
3 0.913778 24.865174
Converged root to diff. 0.000024 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -108.356861795846513
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.2024 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3854 %
Double Excitation Contribution (+/-): 0.0612 % / 99.5534 %
||T1||/||T2|| : 0.0622
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 11 | | -0.042196 |
| 3 3 | 1 1 | 13 | | 0.042196 |
+-----------------------------------------------------------------------------+
| 6 7 3 2 | 1 1 1 1 | 6 3 | (-) 954 | -0.971241 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9731
Printed all single excitations greater than 0.012415
Printed all double excitations greater than 0.199614
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.8260 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8811 %
Double Excitation Contribution (+/-): 0.2703 % / 1.8486 %
||T1||/||T2|| : 6.7967
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 | | -0.347928 |
| 1 1 | 2 2 | 7 | | 0.349912 |
| 5 5 | 1 1 | 15 | | 0.835076 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.049397 |
| 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | 0.049397 |
| 7 6 3 2 | 1 1 1 1 | 16 13 | (+) 553 | 0.031804 |
| 5 6 2 1 | 1 1 1 2 | 7 4 | (-) 721 | -0.055751 |
| 5 7 3 1 | 1 1 1 2 | 8 4 | (-) 848 | -0.055751 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9762
Printed all single excitations greater than 0.197870
Printed all double excitations greater than 0.029113
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.8652 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 23.7964 %
Double Excitation Contribution (+/-): 73.6661 % / 2.5375 %
||T1||/||T2|| : 0.5588
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 | | -0.147912 |
| 2 2 | 1 1 | 11 | | -0.298409 |
| 3 3 | 1 1 | 13 | | -0.298412 |
| 5 5 | 1 1 | 15 | | 0.163725 |
+-----------------------------------------------------------------------------+
| 7 6 3 2 | 1 1 1 1 | 16 13 | (+) 553 | -0.839815 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9654
Printed all single excitations greater than 0.097563
Printed all double excitations greater than 0.174589
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= 0.875591
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.743260 20.225130
2 0.875655 23.827793
Converged root to diff. -0.000065 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -108.394984862631787
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.2251 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3882 %
Double Excitation Contribution (+/-): 0.0612 % / 99.5506 %
||T1||/||T2|| : 0.0624
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 11 | | -0.042360 |
| 3 3 | 1 1 | 13 | | 0.042360 |
+-----------------------------------------------------------------------------+
| 6 7 3 2 | 1 1 1 1 | 6 3 | (-) 954 | -0.971190 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9730
Printed all single excitations greater than 0.012460
Printed all double excitations greater than 0.199611
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.8278 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8917 %
Double Excitation Contribution (+/-): 0.2686 % / 1.8397 %
||T1||/||T2|| : 6.8142
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 | | -0.347903 |
| 1 1 | 2 2 | 7 | | 0.349913 |
| 5 5 | 1 1 | 15 | | 0.835154 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.049252 |
| 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | 0.049252 |
| 7 6 3 2 | 1 1 1 1 | 16 13 | (+) 553 | 0.031570 |
| 5 6 2 1 | 1 1 1 2 | 7 4 | (-) 721 | -0.055532 |
| 5 7 3 1 | 1 1 1 2 | 8 4 | (-) 848 | -0.055532 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9762
Printed all single excitations greater than 0.197881
Printed all double excitations greater than 0.029040
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.743260
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.746010 20.299967
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.746010
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.745955 20.298473
Converged root to diff. 0.000055 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -108.524684974333695
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.2985 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3973 %
Double Excitation Contribution (+/-): 0.0611 % / 99.5416 %
||T1||/||T2|| : 0.0632
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 11 | | -0.042889 |
| 3 3 | 1 1 | 13 | | 0.042889 |
+-----------------------------------------------------------------------------+
| 6 7 3 2 | 1 1 1 1 | 6 3 | (-) 954 | -0.971023 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9729
Printed all single excitations greater than 0.012606
Printed all double excitations greater than 0.199602
*******************************************************************************
--------------------------
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= 0.937303
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5196326871 14.1399246975
2 0.7796634142 21.2157207180
3 0.8476710783 23.0663033953
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.751007478505755
@@ 2 2 -108.490976751443114
@@ 2 3 -108.422969087333072
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.1399 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 79.3187 %
Double Excitation Contribution : 20.6813 %
||T1||/||T2|| : 1.9584
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 | | 0.882080 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.332438 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.182139 |
| 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | 0.158647 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9731
Printed all single excitations greater than 0.178122
Printed all double excitations greater than 0.090953
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.2157 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 11.3544 %
Double Excitation Contribution : 88.6456 %
||T1||/||T2|| : 0.3579
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 | | -0.077311 |
| 6 5 | 1 1 | 11 | | 0.323959 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | -0.539397 |
| 6 7 3 1 | 2 1 1 2 | 7 4 | 730 | 0.222098 |
| 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | -0.699331 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9697
Printed all single excitations greater than 0.067393
Printed all double excitations greater than 0.188304
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.0663 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.3663 %
Double Excitation Contribution : 98.6337 %
||T1||/||T2|| : 0.1177
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 6 | | -0.035137 |
| 2 1 | 1 2 | 3 | | -0.066360 |
| 6 5 | 1 1 | 11 | | 0.084971 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | -0.444478 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.222592 |
| 6 7 3 1 | 2 1 1 2 | 7 4 | 730 | -0.821529 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9669
Printed all single excitations greater than 0.023378
Printed all double excitations greater than 0.198629
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.847671
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.519967 14.149016
2 0.782480 21.292364
3 0.850333 23.138737
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.850333
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.519958 14.148774
2 0.782409 21.290423
3 0.850257 23.136656
Converged root to diff. 0.000076 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -108.420383659699638
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.1488 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 79.6122 %
Double Excitation Contribution : 20.3878 %
||T1||/||T2|| : 1.9761
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 | | 0.883742 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.329776 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.180610 |
| 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | 0.157172 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9732
Printed all single excitations greater than 0.178451
Printed all double excitations greater than 0.090306
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.2904 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 11.1741 %
Double Excitation Contribution : 88.8259 %
||T1||/||T2|| : 0.3547
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 | | -0.078480 |
| 6 5 | 1 1 | 11 | | 0.320918 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | -0.541804 |
| 6 7 3 1 | 2 1 1 2 | 7 4 | 730 | 0.221361 |
| 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | -0.698591 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9694
Printed all single excitations greater than 0.066855
Printed all double excitations greater than 0.188495
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.1367 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.3936 %
Double Excitation Contribution : 98.6064 %
||T1||/||T2|| : 0.1189
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 6 | | -0.036099 |
| 2 1 | 1 2 | 3 | | -0.067802 |
| 6 5 | 1 1 | 11 | | 0.084971 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | -0.444675 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.222024 |
| 6 7 3 1 | 2 1 1 2 | 7 4 | 730 | -0.821228 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9667
Printed all single excitations greater than 0.023610
Printed all double excitations greater than 0.198602
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= 0.782409
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.520200 14.155362
2 0.784427 21.345338
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= 0.784427
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.520194 14.155188
2 0.784375 21.343923
Converged root to diff. 0.000052 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -108.486265393408317
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.1552 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 79.8165 %
Double Excitation Contribution : 20.1835 %
||T1||/||T2|| : 1.9886
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 | | 0.884898 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.327915 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.179565 |
| 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | 0.156087 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9732
Printed all single excitations greater than 0.178680
Printed all double excitations greater than 0.089852
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.3439 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 11.0484 %
Double Excitation Contribution : 88.9516 %
||T1||/||T2|| : 0.3524
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 | | -0.079346 |
| 6 5 | 1 1 | 11 | | 0.318762 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | -0.543342 |
| 6 7 3 1 | 2 1 1 2 | 7 4 | 730 | 0.221024 |
| 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | -0.698119 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9692
Printed all single excitations greater than 0.066478
Printed all double excitations greater than 0.188628
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.520194
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.521061 14.178796
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.521061
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.521059 14.178730
Converged root to diff. 0.000002 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -108.749581421616213
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.1787 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 80.5196 %
Double Excitation Contribution : 19.4804 %
||T1||/||T2|| : 2.0331
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 | | 0.888860 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.321386 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.175997 |
| 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | 0.152323 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9734
Printed all single excitations greater than 0.179465
Printed all double excitations greater than 0.088273
*******************************************************************************
--------------------------
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= 0.865981
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4329516829 11.7812145885
2 0.7026905685 19.1211830404
3 0.7640674330 20.7913324815
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.837688482704110
@@ 2 2 -108.567949597123587
@@ 2 3 -108.506572732640549
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.7812 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4151 %
Double Excitation Contribution (+/-): 0.2918 % / 2.2931 %
||T1||/||T2|| : 6.1389
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 | | 0.976814 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.048454 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.041742 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | -0.098519 |
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | -0.052530 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.197398
Printed all double excitations greater than 0.032155
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.1212 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.9342 %
Double Excitation Contribution (+/-): 21.3951 % / 76.6707 %
||T1||/||T2|| : 0.1404
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 3 1 | 7 | | 0.032504 |
| 2 1 | 1 2 | 3 | | -0.109514 |
| 2 1 | 2 2 | 4 | | 0.038774 |
| 4 3 | 1 1 | 10 | | -0.032504 |
| 6 5 | 1 1 | 11 | | -0.056054 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | 0.581392 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.450399 |
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | -0.605221 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9622
Printed all single excitations greater than 0.027815
Printed all double excitations greater than 0.198056
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.7913 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.9622 %
Double Excitation Contribution (+/-): 35.7516 % / 59.2862 %
||T1||/||T2|| : 0.2285
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 | | 0.218718 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.583092 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | 0.538097 |
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | 0.519957 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9735
Printed all single excitations greater than 0.044552
Printed all double excitations greater than 0.194975
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.764067
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.433071 11.784457
2 0.705688 19.202740
3 0.767619 20.887981
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.767619
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.433075 11.784571
2 0.705587 19.199985
3 0.767500 20.884731
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.767500
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.433075 11.784567
2 0.705590 19.200076
3 0.767504 20.884840
Converged root to diff. -0.000004 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -108.503136376874579
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.7846 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4471 %
Double Excitation Contribution (+/-): 0.2892 % / 2.2637 %
||T1||/||T2|| : 6.1783
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 | | 0.976985 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.048151 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.041474 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | -0.097646 |
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | -0.051997 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.197431
Printed all double excitations greater than 0.031955
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.2001 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.9693 %
Double Excitation Contribution (+/-): 21.1179 % / 76.9129 %
||T1||/||T2|| : 0.1417
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 3 1 | 7 | | 0.032623 |
| 2 1 | 1 2 | 3 | | -0.110891 |
| 2 1 | 2 2 | 4 | | 0.038813 |
| 4 3 | 1 1 | 10 | | -0.032623 |
| 6 5 | 1 1 | 11 | | -0.056209 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | 0.580967 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.447392 |
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | -0.607997 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9625
Printed all single excitations greater than 0.028066
Printed all double excitations greater than 0.198021
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.8848 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.8480 %
Double Excitation Contribution (+/-): 35.9439 % / 59.2080 %
||T1||/||T2|| : 0.2257
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 | | 0.216135 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.584529 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | 0.540077 |
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | 0.516992 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9733
Printed all single excitations greater than 0.044037
Printed all double excitations greater than 0.195092
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= 0.705590
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.433139 11.786312
2 0.707316 19.247048
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= 0.707316
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.433142 11.786385
2 0.707270 19.245789
Converged root to diff. 0.000046 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -108.563370405542315
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.7864 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4646 %
Double Excitation Contribution (+/-): 0.2879 % / 2.2475 %
||T1||/||T2|| : 6.2001
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 | | 0.977079 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.047995 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.041343 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | -0.097163 |
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | -0.051690 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.197448
Printed all double excitations greater than 0.031846
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.2458 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.9913 %
Double Excitation Contribution (+/-): 20.9672 % / 77.0415 %
||T1||/||T2|| : 0.1425
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 3 1 | 7 | | 0.032690 |
| 2 1 | 1 2 | 3 | | -0.111767 |
| 2 1 | 2 2 | 4 | | 0.038855 |
| 4 3 | 1 1 | 10 | | -0.032690 |
| 6 5 | 1 1 | 11 | | -0.056256 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | 0.580915 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.445746 |
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | -0.609401 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9627
Printed all single excitations greater than 0.028223
Printed all double excitations greater than 0.197999
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.433142
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.433457 11.794958
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.433457
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.433457 11.794969
Converged root to diff. -0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -108.837183032931023
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.7950 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5340 %
Double Excitation Contribution (+/-): 0.2821 % / 2.1840 %
||T1||/||T2|| : 6.2890
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 | | 0.977452 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.047302 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.040729 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | -0.095252 |
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | -0.050528 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.197519
Printed all double excitations greater than 0.031407
*******************************************************************************
--------------------------
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= 0.937303
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5196326871 14.1399246975
2 0.7796634142 21.2157207180
3 0.8476710783 23.0663033953
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.751007478505755
@@ 3 2 -108.490976751443100
@@ 3 3 -108.422969087333072
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.1399 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 79.3187 %
Double Excitation Contribution : 20.6813 %
||T1||/||T2|| : 1.9584
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 | | 0.882080 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.182139 |
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.332438 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | 0.158647 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9731
Printed all single excitations greater than 0.178122
Printed all double excitations greater than 0.090953
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.2157 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 11.3544 %
Double Excitation Contribution : 88.6456 %
||T1||/||T2|| : 0.3579
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 | | -0.077311 |
| 7 5 | 1 1 | 11 | | 0.323959 |
+-----------------------------------------------------------------------------+
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | -0.539397 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | -0.699331 |
| 6 5 3 2 | 2 3 1 1 | 7 9 | 775 | 0.222098 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9697
Printed all single excitations greater than 0.067393
Printed all double excitations greater than 0.188304
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.0663 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.3663 %
Double Excitation Contribution : 98.6337 %
||T1||/||T2|| : 0.1177
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 7 | | -0.035137 |
| 3 1 | 1 2 | 3 | | -0.066360 |
| 7 5 | 1 1 | 11 | | 0.084971 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.222592 |
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | -0.444478 |
| 6 5 3 2 | 2 3 1 1 | 7 9 | 775 | -0.821529 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9669
Printed all single excitations greater than 0.023378
Printed all double excitations greater than 0.198629
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.847671
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.519967 14.149016
2 0.782480 21.292364
3 0.850333 23.138737
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.850333
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.519958 14.148774
2 0.782409 21.290423
3 0.850257 23.136656
Converged root to diff. 0.000076 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -108.420383659699638
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.1488 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 79.6122 %
Double Excitation Contribution : 20.3878 %
||T1||/||T2|| : 1.9761
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 | | 0.883742 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.180610 |
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.329776 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | 0.157172 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9732
Printed all single excitations greater than 0.178451
Printed all double excitations greater than 0.090306
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.2904 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 11.1741 %
Double Excitation Contribution : 88.8259 %
||T1||/||T2|| : 0.3547
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 | | -0.078480 |
| 7 5 | 1 1 | 11 | | 0.320918 |
+-----------------------------------------------------------------------------+
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | -0.541804 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | -0.698591 |
| 6 5 3 2 | 2 3 1 1 | 7 9 | 775 | 0.221361 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9694
Printed all single excitations greater than 0.066855
Printed all double excitations greater than 0.188495
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.1367 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.3936 %
Double Excitation Contribution : 98.6064 %
||T1||/||T2|| : 0.1189
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 7 | | -0.036099 |
| 3 1 | 1 2 | 3 | | -0.067802 |
| 7 5 | 1 1 | 11 | | 0.084971 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.222024 |
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | -0.444675 |
| 6 5 3 2 | 2 3 1 1 | 7 9 | 775 | -0.821228 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9667
Printed all single excitations greater than 0.023610
Printed all double excitations greater than 0.198602
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= 0.782409
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.520200 14.155362
2 0.784427 21.345338
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= 0.784427
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.520194 14.155188
2 0.784375 21.343923
Converged root to diff. 0.000052 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -108.486265393408317
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.1552 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 79.8165 %
Double Excitation Contribution : 20.1835 %
||T1||/||T2|| : 1.9886
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 | | 0.884898 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.179565 |
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.327915 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | 0.156087 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9732
Printed all single excitations greater than 0.178680
Printed all double excitations greater than 0.089852
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.3439 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 11.0484 %
Double Excitation Contribution : 88.9516 %
||T1||/||T2|| : 0.3524
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 | | -0.079346 |
| 7 5 | 1 1 | 11 | | 0.318762 |
+-----------------------------------------------------------------------------+
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | -0.543342 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | -0.698119 |
| 6 5 3 2 | 2 3 1 1 | 7 9 | 775 | 0.221024 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9692
Printed all single excitations greater than 0.066478
Printed all double excitations greater than 0.188628
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.520194
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.521061 14.178796
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.521061
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.521059 14.178730
Converged root to diff. 0.000002 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -108.749581421616199
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.1787 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 80.5196 %
Double Excitation Contribution : 19.4804 %
||T1||/||T2|| : 2.0331
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 | | 0.888860 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.175997 |
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.321386 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | 0.152323 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9734
Printed all single excitations greater than 0.179465
Printed all double excitations greater than 0.088273
*******************************************************************************
--------------------------
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= 0.865981
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4329516829 11.7812145885
2 0.7026905685 19.1211830404
3 0.7640674330 20.7913324815
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.837688482704110
@@ 3 2 -108.567949597123587
@@ 3 3 -108.506572732640549
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.7812 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4151 %
Double Excitation Contribution (+/-): 0.2918 % / 2.2931 %
||T1||/||T2|| : 6.1389
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 | | 0.976814 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.098519 |
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.048454 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.041742 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.052530 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.197398
Printed all double excitations greater than 0.032155
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.1212 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.9342 %
Double Excitation Contribution (+/-): 21.3951 % / 76.6707 %
||T1||/||T2|| : 0.1404
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 3 1 | 8 | | -0.032504 |
| 3 1 | 1 2 | 3 | | -0.109514 |
| 3 1 | 2 2 | 4 | | 0.038774 |
| 4 2 | 1 1 | 5 | | -0.032504 |
| 7 5 | 1 1 | 11 | | -0.056054 |
+-----------------------------------------------------------------------------+
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | 0.581392 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.450399 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.605221 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9622
Printed all single excitations greater than 0.027815
Printed all double excitations greater than 0.198056
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.7913 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.9622 %
Double Excitation Contribution (+/-): 35.7516 % / 59.2862 %
||T1||/||T2|| : 0.2285
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 | | 0.218718 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | 0.538097 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.583092 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | 0.519957 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9735
Printed all single excitations greater than 0.044552
Printed all double excitations greater than 0.194975
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.764067
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.433071 11.784457
2 0.705688 19.202740
3 0.767619 20.887981
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.767619
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.433075 11.784571
2 0.705587 19.199985
3 0.767500 20.884731
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.767500
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.433075 11.784567
2 0.705590 19.200076
3 0.767504 20.884840
Converged root to diff. -0.000004 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -108.503136376874579
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.7846 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4471 %
Double Excitation Contribution (+/-): 0.2892 % / 2.2637 %
||T1||/||T2|| : 6.1783
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 | | 0.976985 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.097646 |
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.048151 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.041474 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.051997 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.197431
Printed all double excitations greater than 0.031955
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.2001 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.9693 %
Double Excitation Contribution (+/-): 21.1179 % / 76.9129 %
||T1||/||T2|| : 0.1417
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 3 1 | 8 | | -0.032623 |
| 3 1 | 1 2 | 3 | | -0.110891 |
| 3 1 | 2 2 | 4 | | 0.038813 |
| 4 2 | 1 1 | 5 | | -0.032623 |
| 7 5 | 1 1 | 11 | | -0.056209 |
+-----------------------------------------------------------------------------+
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | 0.580967 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.447392 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.607997 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9625
Printed all single excitations greater than 0.028066
Printed all double excitations greater than 0.198021
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.8848 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.8480 %
Double Excitation Contribution (+/-): 35.9439 % / 59.2080 %
||T1||/||T2|| : 0.2257
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 | | 0.216135 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | 0.540077 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.584529 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | 0.516992 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9733
Printed all single excitations greater than 0.044037
Printed all double excitations greater than 0.195092
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= 0.705590
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.433139 11.786312
2 0.707316 19.247048
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= 0.707316
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.433142 11.786385
2 0.707270 19.245789
Converged root to diff. 0.000046 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -108.563370405542301
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.7864 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4646 %
Double Excitation Contribution (+/-): 0.2879 % / 2.2475 %
||T1||/||T2|| : 6.2001
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 | | 0.977079 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.097163 |
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.047995 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.041343 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.051690 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.197448
Printed all double excitations greater than 0.031846
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.2458 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.9913 %
Double Excitation Contribution (+/-): 20.9672 % / 77.0415 %
||T1||/||T2|| : 0.1425
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 3 1 | 8 | | -0.032690 |
| 3 1 | 1 2 | 3 | | -0.111767 |
| 3 1 | 2 2 | 4 | | 0.038855 |
| 4 2 | 1 1 | 5 | | -0.032690 |
| 7 5 | 1 1 | 11 | | -0.056256 |
+-----------------------------------------------------------------------------+
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | 0.580915 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.445746 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.609401 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9627
Printed all single excitations greater than 0.028223
Printed all double excitations greater than 0.197999
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.433142
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.433457 11.794958
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.433457
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.433457 11.794969
Converged root to diff. -0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -108.837183032931023
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.7950 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5340 %
Double Excitation Contribution (+/-): 0.2821 % / 2.1840 %
||T1||/||T2|| : 6.2890
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 | | 0.977452 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.095252 |
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.047302 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.040729 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.050528 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.197519
Printed all double excitations greater than 0.031407
*******************************************************************************
--------------------------
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= 0.962304
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7425696413 20.2063478116
2 0.8168579765 22.2278362439
3 0.8862130193 24.1150829595
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.528070524350440
@@ 4 2 -108.453782189120432
@@ 4 3 -108.384427146352351
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.2063 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2083 %
Double Excitation Contribution : 99.7917 %
||T1||/||T2|| : 0.0457
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 | | 0.040924 |
| 8 5 | 1 1 | 7 | | -0.019234 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 1 1 | 11 11 | 141 | 0.355032 |
| 7 6 1 1 | 1 1 2 2 | 4 4 | 358 | -0.912445 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9801
Printed all single excitations greater than 0.009128
Printed all double excitations greater than 0.199792
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.2278 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution : 100.0000 %
||T1||/||T2|| : 0.0000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | -0.489061 |
| 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | 0.489062 |
| 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | -0.489061 |
| 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | 0.489062 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9781
Printed all single excitations greater than 0.010000
Printed all double excitations greater than 0.200000
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.1151 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0240 %
Double Excitation Contribution : 99.9760 %
||T1||/||T2|| : 0.0155
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 | | -0.006110 |
| 3 2 | 1 1 | 3 | | -0.006110 |
| 8 5 | 1 1 | 7 | | -0.012232 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 1 1 | 11 11 | 141 | 0.219588 |
| 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | -0.541161 |
| 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | 0.402219 |
| 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | 0.402219 |
| 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | -0.541161 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.003096
Printed all double excitations greater than 0.199976
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.886213
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.745080 20.274669
2 0.818434 22.270721
3 0.888467 24.176406
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.888467
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.745008 20.272707
2 0.818388 22.269477
3 0.888402 24.174652
Converged root to diff. 0.000064 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -108.382238006005025
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.2727 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2103 %
Double Excitation Contribution : 99.7897 %
||T1||/||T2|| : 0.0459
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 2 | | 0.041064 |
| 8 5 | 1 1 | 7 | | -0.019440 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 1 1 | 11 11 | 141 | 0.358150 |
| 7 6 1 1 | 1 1 2 2 | 4 4 | 358 | -0.911324 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9802
Printed all single excitations greater than 0.009172
Printed all double excitations greater than 0.199790
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.2695 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution : 100.0000 %
||T1||/||T2|| : 0.0000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | -0.489029 |
| 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | 0.489029 |
| 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | -0.489029 |
| 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | 0.489029 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9781
Printed all single excitations greater than 0.010000
Printed all double excitations greater than 0.200000
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.1747 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0204 %
Double Excitation Contribution : 99.9796 %
||T1||/||T2|| : 0.0143
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 | | -0.005062 |
| 3 2 | 1 1 | 3 | | -0.005062 |
| 8 5 | 1 1 | 7 | | -0.011863 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 1 1 | 11 11 | 141 | 0.212843 |
| 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | -0.538762 |
| 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | 0.407149 |
| 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | 0.407149 |
| 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | -0.538762 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.002858
Printed all double excitations greater than 0.199980
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.818388
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.747195 20.332215
2 0.819781 22.307380
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.819781
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.747153 20.331062
2 0.819754 22.306640
Converged root to diff. 0.000027 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -108.450886201500850
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.3311 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2121 %
Double Excitation Contribution : 99.7879 %
||T1||/||T2|| : 0.0461
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 2 | | 0.041192 |
| 8 5 | 1 1 | 7 | | -0.019610 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 1 1 | 11 11 | 141 | 0.360713 |
| 7 6 1 1 | 1 1 2 2 | 4 4 | 358 | -0.910396 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9803
Printed all single excitations greater than 0.009212
Printed all double excitations greater than 0.199788
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.3066 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution : 100.0000 %
||T1||/||T2|| : 0.0000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | -0.489001 |
| 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | 0.489001 |
| 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | -0.489001 |
| 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | 0.489001 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9780
Printed all single excitations greater than 0.010000
Printed all double excitations greater than 0.200000
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.747153
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.749304 20.389602
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.749304
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.749242 20.387912
Converged root to diff. 0.000062 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -108.521398176194907
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.3879 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2139 %
Double Excitation Contribution : 99.7861 %
||T1||/||T2|| : 0.0463
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 | | 0.041313 |
| 8 5 | 1 1 | 7 | | -0.019776 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 1 1 | 11 11 | 141 | 0.363154 |
| 7 6 1 1 | 1 1 2 2 | 4 4 | 358 | -0.909496 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9804
Printed all single excitations greater than 0.009249
Printed all double excitations greater than 0.199786
*******************************************************************************
--------------------------
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= 0.870853
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7131064374 19.4046132498
2 0.7433628003 20.2279307665
3 0.7965884226 21.6762736248
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.557533728264602
@@ 4 2 -108.527277365328445
@@ 4 3 -108.474051743023949
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.4046 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0029 %
Double Excitation Contribution (+/-): 0.5499 % / 99.4472 %
||T1||/||T2|| : 0.0054
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 5 | | -0.003678 |
| 3 2 | 1 1 | 3 | | 0.003678 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 1 1 | 11 11 | (-) 141 | 0.348325 |
| 7 6 1 1 | 1 1 2 2 | 4 4 | (-) 358 | -0.908100 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9726
Printed all single excitations greater than 0.001080
Printed all double excitations greater than 0.199997
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.2279 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3893 %
Double Excitation Contribution (+/-): 0.0612 % / 99.5494 %
||T1||/||T2|| : 0.0625
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 | | -0.042427 |
| 3 2 | 1 1 | 3 | | -0.042427 |
+-----------------------------------------------------------------------------+
| 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | -0.470610 |
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | 0.500572 |
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | 0.500572 |
| 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | -0.470610 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9735
Printed all single excitations greater than 0.012479
Printed all double excitations greater than 0.199610
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.6763 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.1905 %
Double Excitation Contribution (+/-): 0.2156 % / 98.5938 %
||T1||/||T2|| : 0.1098
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 | | 0.073634 |
| 2 3 | 2 1 | 6 | | -0.023035 |
| 3 2 | 1 1 | 3 | | -0.073634 |
| 3 2 | 2 1 | 4 | | 0.023035 |
+-----------------------------------------------------------------------------+
| 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | -0.457887 |
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | 0.495574 |
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | -0.495574 |
| 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | 0.457887 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9604
Printed all single excitations greater than 0.021822
Printed all double excitations greater than 0.198806
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.796588
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.715511 19.470032
2 0.744926 20.270467
3 0.798443 21.726739
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.798443
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.715452 19.468442
2 0.744888 20.269428
3 0.798398 21.725523
Converged root to diff. 0.000045 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -108.472241847104200
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.4684 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0027 %
Double Excitation Contribution (+/-): 0.5523 % / 99.4450 %
||T1||/||T2|| : 0.0052
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 | | -0.003487 |
| 2 3 | 2 1 | 6 | | -0.001054 |
| 3 2 | 1 1 | 3 | | 0.003487 |
| 3 2 | 2 1 | 4 | | 0.001054 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 1 1 | 11 11 | (-) 141 | 0.351215 |
| 7 6 1 1 | 1 1 2 2 | 4 4 | (-) 358 | -0.907273 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9729
Printed all single excitations greater than 0.001030
Printed all double excitations greater than 0.199997
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.2694 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3929 %
Double Excitation Contribution (+/-): 0.0612 % / 99.5459 %
||T1||/||T2|| : 0.0628
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 | | -0.042634 |
| 3 2 | 1 1 | 3 | | -0.042634 |
+-----------------------------------------------------------------------------+
| 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | -0.470575 |
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | 0.500517 |
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | 0.500517 |
| 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | -0.470575 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9734
Printed all single excitations greater than 0.012536
Printed all double excitations greater than 0.199607
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.7255 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.2173 %
Double Excitation Contribution (+/-): 0.2133 % / 98.5694 %
||T1||/||T2|| : 0.1110
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 | | 0.074491 |
| 2 3 | 2 1 | 6 | | -0.023191 |
| 3 2 | 1 1 | 3 | | -0.074491 |
| 3 2 | 2 1 | 4 | | 0.023191 |
+-----------------------------------------------------------------------------+
| 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | -0.457496 |
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | 0.496453 |
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | -0.496453 |
| 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | 0.457496 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9611
Printed all single excitations greater than 0.022067
Printed all double excitations greater than 0.198779
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.744888
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.717106 19.513458
2 0.745977 20.299058
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.745977
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.717073 19.512557
2 0.745955 20.298466
Converged root to diff. 0.000022 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -108.524685224819336
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.5126 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0026 %
Double Excitation Contribution (+/-): 0.5538 % / 99.4437 %
||T1||/||T2|| : 0.0051
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 5 | | -0.003419 |
| 2 3 | 2 1 | 6 | | -0.001064 |
| 3 2 | 1 1 | 3 | | 0.003419 |
| 3 2 | 2 1 | 4 | | 0.001064 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 1 1 | 11 11 | (-) 141 | 0.353116 |
| 7 6 1 1 | 1 1 2 2 | 4 4 | (-) 358 | -0.906718 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9731
Printed all single excitations greater than 0.001013
Printed all double excitations greater than 0.199997
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.2985 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3967 %
Double Excitation Contribution (+/-): 0.0612 % / 99.5422 %
||T1||/||T2|| : 0.0631
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 5 | | -0.042853 |
| 3 2 | 1 1 | 3 | | -0.042853 |
+-----------------------------------------------------------------------------+
| 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | -0.470544 |
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | 0.500482 |
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | 0.500482 |
| 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | -0.470544 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9734
Printed all single excitations greater than 0.012596
Printed all double excitations greater than 0.199603
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.717073
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.717940 19.536143
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.717940
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.717914 19.535440
Converged root to diff. 0.000026 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -108.552725934901417
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.5354 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0024 %
Double Excitation Contribution (+/-): 0.5546 % / 99.4429 %
||T1||/||T2|| : 0.0049
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 5 | | -0.003313 |
| 2 3 | 2 1 | 6 | | -0.001081 |
| 3 2 | 1 1 | 3 | | 0.003313 |
| 3 2 | 2 1 | 4 | | 0.001081 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 1 1 | 11 11 | (-) 141 | 0.354080 |
| 7 6 1 1 | 1 1 2 2 | 4 4 | (-) 358 | -0.906443 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9732
Printed all single excitations greater than 0.000986
Printed all double excitations greater than 0.199998
*******************************************************************************
--------------------------
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= 0.832424
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4195215172 11.4157611895
2 0.6230817009 16.9549155561
3 0.8291633745 22.5626831576
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -108.851118648410974
@@ 5 2 -108.647558464781554
@@ 5 3 -108.441476791088277
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.4158 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3790 %
Double Excitation Contribution : 3.6210 %
||T1||/||T2|| : 5.1592
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 | | -0.689722 |
| 7 3 | 1 1 | 16 | | 0.689722 |
+-----------------------------------------------------------------------------+
| 7 2 3 2 | 3 2 1 1 | 18 12 | 271 | -0.038490 |
| 5 5 1 5 | 5 1 2 1 | 11 15 | 333 | 0.038490 |
| 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | -0.076627 |
| 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | -0.046776 |
| 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | 0.076627 |
| 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | 0.046776 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9851
Printed all single excitations greater than 0.196346
Printed all double excitations greater than 0.038058
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.9549 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7020 %
Double Excitation Contribution : 3.2980 %
||T1||/||T2|| : 5.4149
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 | | 0.671810 |
| 7 3 | 1 1 | 16 | | 0.671810 |
+-----------------------------------------------------------------------------+
| 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | 0.063648 |
| 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | 0.050580 |
| 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | 0.063648 |
| 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | 0.050580 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9570
Printed all single excitations greater than 0.196674
Printed all double excitations greater than 0.036321
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.5627 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1527 %
Double Excitation Contribution : 7.8473 %
||T1||/||T2|| : 3.4268
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 7 | | 0.951756 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 6 1 2 2 | 12 6 | 127 | -0.083677 |
| 7 1 3 1 | 2 2 1 2 | 17 7 | 155 | 0.057489 |
| 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | 0.103218 |
| 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | 0.103218 |
| 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | 0.076901 |
| 2 1 5 2 | 1 2 1 1 | 14 6 | 549 | 0.057996 |
| 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | 0.076901 |
| 5 1 3 3 | 5 2 1 1 | 12 7 | 757 | 0.057996 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.191992
Printed all double excitations greater than 0.056026
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= 0.829163
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.419541 11.416281
2 0.623128 16.956182
3 0.829164 22.562708
Converged root to diff. -0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -108.441475885089062
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.4163 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3790 %
Double Excitation Contribution : 3.6210 %
||T1||/||T2|| : 5.1592
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 | | -0.689722 |
| 7 3 | 1 1 | 16 | | 0.689722 |
+-----------------------------------------------------------------------------+
| 7 2 3 2 | 3 2 1 1 | 18 12 | 271 | -0.038490 |
| 5 5 1 5 | 5 1 2 1 | 11 15 | 333 | 0.038490 |
| 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | -0.076627 |
| 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | -0.046776 |
| 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | 0.076627 |
| 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | 0.046776 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9851
Printed all single excitations greater than 0.196346
Printed all double excitations greater than 0.038058
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.9562 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7020 %
Double Excitation Contribution : 3.2980 %
||T1||/||T2|| : 5.4149
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 | | 0.671809 |
| 7 3 | 1 1 | 16 | | 0.671809 |
+-----------------------------------------------------------------------------+
| 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | 0.063646 |
| 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | 0.050580 |
| 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | 0.063646 |
| 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | 0.050580 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9570
Printed all single excitations greater than 0.196674
Printed all double excitations greater than 0.036321
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.5627 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1527 %
Double Excitation Contribution : 7.8473 %
||T1||/||T2|| : 3.4268
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 7 | | 0.951756 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 6 1 2 2 | 12 6 | 127 | -0.083677 |
| 7 1 3 1 | 2 2 1 2 | 17 7 | 155 | 0.057489 |
| 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | 0.103218 |
| 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | 0.103218 |
| 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | 0.076901 |
| 2 1 5 2 | 1 2 1 1 | 14 6 | 549 | 0.057996 |
| 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | 0.076901 |
| 5 1 3 3 | 5 2 1 1 | 12 7 | 757 | 0.057996 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.191992
Printed all double excitations greater than 0.056026
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= 0.623128
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.420681 11.447317
2 0.625899 17.031569
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= 0.625899
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.420668 11.446945
2 0.625866 17.030693
Converged root to diff. 0.000032 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -108.644773705894195
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.4469 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4201 %
Double Excitation Contribution : 3.5799 %
||T1||/||T2|| : 5.1898
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 | | -0.689840 |
| 7 3 | 1 1 | 16 | | 0.689840 |
+-----------------------------------------------------------------------------+
| 7 2 3 2 | 3 2 1 1 | 18 12 | 271 | -0.038446 |
| 5 5 1 5 | 5 1 2 1 | 11 15 | 333 | 0.038446 |
| 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | -0.075398 |
| 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | -0.046545 |
| 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | 0.075398 |
| 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | 0.046545 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9851
Printed all single excitations greater than 0.196388
Printed all double excitations greater than 0.037841
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.0307 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7273 %
Double Excitation Contribution : 3.2727 %
||T1||/||T2|| : 5.4365
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 | | 0.671562 |
| 7 3 | 1 1 | 16 | | 0.671562 |
+-----------------------------------------------------------------------------+
| 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | 0.062650 |
| 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | 0.050447 |
| 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | 0.062650 |
| 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | 0.050447 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9565
Printed all single excitations greater than 0.196700
Printed all double excitations greater than 0.036181
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.420668
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.421633 11.473219
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.421633
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.421629 11.473108
Converged root to diff. 0.000004 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -108.849011199443737
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.4731 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4532 %
Double Excitation Contribution : 3.5468 %
||T1||/||T2|| : 5.2148
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 | | -0.689937 |
| 7 3 | 1 1 | 16 | | 0.689937 |
+-----------------------------------------------------------------------------+
| 7 2 3 2 | 3 2 1 1 | 18 12 | 271 | -0.038402 |
| 5 5 1 5 | 5 1 2 1 | 11 15 | 333 | 0.038402 |
| 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | -0.074410 |
| 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | -0.046358 |
| 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | 0.074410 |
| 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | 0.046358 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9851
Printed all single excitations greater than 0.196421
Printed all double excitations greater than 0.037666
*******************************************************************************
--------------------------
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= 0.778515
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3174856476 8.6392239385
2 0.3651809963 9.9370803975
3 0.7699318859 20.9509123619
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -108.953154518013449
@@ 5 2 -108.905459169296790
@@ 5 3 -108.500708279763813
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6392 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4812 %
Double Excitation Contribution (+/-): 0.1304 % / 0.3884 %
||T1||/||T2|| : 13.8469
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 | | 0.695366 |
| 7 3 | 1 1 | 16 | | 0.695366 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 5 1 2 1 | 11 1 | (-) 11 | -0.003321 |
| 5 1 1 1 | 5 3 1 1 | 5 3 | (-) 51 | -0.003761 |
| 5 1 1 1 | 1 3 2 1 | 7 3 | (-) 53 | -0.003761 |
| 6 1 2 1 | 1 1 1 1 | 13 1 | (-) 13 | -0.003321 |
| 6 1 2 1 | 1 2 1 2 | 13 7 | (-) 151 | 0.005338 |
| 6 1 2 1 | 2 2 1 2 | 14 7 | (-) 152 | -0.005450 |
| 6 1 2 1 | 3 2 1 2 | 15 7 | (-) 153 | 0.005338 |
| 7 1 3 1 | 1 2 1 2 | 16 7 | (-) 154 | -0.005450 |
| 5 2 1 2 | 5 1 2 1 | 11 11 | (+) 241 | -0.003950 |
| 5 2 1 2 | 1 2 1 1 | 1 12 | (-) 254 | -0.002950 |
| 5 2 1 2 | 3 2 1 1 | 3 12 | (-) 256 | 0.003023 |
| 6 2 2 2 | 1 1 1 1 | 13 11 | (+) 243 | 0.003251 |
| 6 2 2 2 | 1 2 1 1 | 13 12 | (+) 266 | -0.003136 |
| 6 2 2 2 | 1 2 1 1 | 13 12 | (-) 266 | 0.003261 |
| 6 2 2 2 | 2 2 1 1 | 14 12 | (+) 267 | 0.005613 |
| 6 2 2 2 | 2 2 1 1 | 14 12 | (-) 267 | -0.008233 |
| 7 2 3 2 | 1 1 1 1 | 16 11 | (-) 246 | -0.005183 |
| 1 2 5 2 | 3 1 1 1 | 21 11 | (-) 251 | 0.010805 |
| 1 2 5 2 | 5 1 1 1 | 23 11 | (-) 253 | 0.008683 |
| 1 2 5 2 | 4 2 1 1 | 22 12 | (-) 275 | -0.006289 |
| 1 2 5 2 | 5 2 1 1 | 23 12 | (-) 276 | 0.003709 |
| 5 3 1 3 | 1 1 1 1 | 1 13 | (-) 277 | -0.003454 |
| 5 3 1 3 | 2 2 1 1 | 2 14 | (+) 301 | -0.003950 |
| 5 3 1 3 | 4 2 1 1 | 4 14 | (+) 303 | -0.003251 |
| 5 3 1 3 | 1 2 2 1 | 7 14 | (-) 306 | -0.005183 |
| 5 3 1 3 | 6 2 2 1 | 12 14 | (-) 311 | 0.008683 |
| 6 3 2 3 | 1 2 1 1 | 13 14 | (+) 312 | -0.009995 |
| 6 3 2 3 | 1 2 1 1 | 13 14 | (-) 312 | -0.002950 |
| 6 3 2 3 | 2 2 1 1 | 14 14 | (-) 313 | 0.010805 |
| 7 3 3 3 | 2 2 1 1 | 17 14 | (-) 316 | 0.003023 |
| 5 5 1 5 | 4 1 1 1 | 4 15 | (+) 326 | -0.003136 |
| 5 5 1 5 | 4 1 1 1 | 4 15 | (-) 326 | 0.003261 |
| 5 5 1 5 | 5 1 1 1 | 5 15 | (+) 327 | 0.005613 |
| 5 5 1 5 | 5 1 1 1 | 5 15 | (-) 327 | -0.008233 |
| 5 5 1 5 | 3 1 2 1 | 9 15 | (+) 331 | 0.011057 |
| 5 5 1 5 | 4 1 2 1 | 10 15 | (+) 332 | -0.003194 |
| 5 5 1 5 | 1 4 1 1 | 1 18 | (-) 392 | 0.004238 |
| 5 5 1 5 | 2 4 1 1 | 2 18 | (-) 393 | -0.005308 |
| 5 5 1 5 | 3 4 1 1 | 3 18 | (-) 394 | 0.004238 |
| 6 5 2 5 | 1 1 1 1 | 13 15 | (-) 335 | -0.006289 |
| 6 5 2 5 | 2 1 1 1 | 14 15 | (-) 336 | 0.003709 |
| 6 5 2 5 | 3 1 1 1 | 15 15 | (-) 337 | -0.003454 |
| 1 5 5 5 | 5 3 1 1 | 23 17 | (-) 391 | -0.005308 |
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 461 | 0.004143 |
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 462 | 0.004656 |
| 6 2 1 1 | 3 1 1 1 | 3 1 | (-) 463 | -0.002979 |
| 6 2 1 1 | 1 1 2 1 | 4 1 | (-) 464 | -0.005535 |
| 6 2 1 1 | 2 1 2 1 | 5 1 | (-) 465 | -0.003426 |
| 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 506 | 0.007253 |
| 6 2 1 1 | 2 2 1 2 | 2 4 | (-) 507 | 0.003214 |
| 6 2 1 1 | 1 2 2 2 | 4 4 | (-) 509 | -0.007253 |
| 5 2 2 1 | 1 1 1 1 | 7 1 | (-) 467 | 0.011199 |
| 5 2 2 1 | 2 1 1 1 | 8 1 | (-) 468 | 0.003673 |
| 5 2 2 1 | 4 1 1 1 | 10 1 | (-) 470 | -0.011199 |
| 5 2 2 1 | 5 1 1 1 | 11 1 | (-) 471 | -0.005955 |
| 5 2 2 1 | 6 1 1 1 | 12 1 | (-) 472 | -0.003320 |
| 5 2 2 1 | 5 1 1 2 | 11 3 | (+) 501 | -0.003409 |
| 8 2 3 1 | 1 1 1 2 | 13 3 | (-) 503 | -0.004023 |
| 8 2 3 1 | 1 2 1 2 | 13 4 | (-) 518 | 0.003082 |
| 2 2 5 1 | 1 1 1 2 | 14 3 | (-) 504 | -0.003851 |
| 2 2 5 1 | 2 1 1 2 | 15 3 | (-) 505 | 0.004064 |
| 6 1 1 2 | 1 2 1 1 | 1 6 | (-) 536 | 0.003198 |
| 6 1 1 2 | 2 3 2 1 | 5 7 | (+) 555 | 0.006102 |
| 6 1 1 2 | 1 5 1 1 | 1 9 | (-) 581 | -0.003217 |
| 5 1 2 2 | 6 3 1 1 | 12 7 | (+) 562 | 0.004456 |
| 5 1 2 2 | 6 3 1 1 | 12 7 | (-) 562 | -0.006001 |
| 5 1 2 2 | 4 4 1 1 | 10 8 | (-) 575 | -0.005166 |
| 5 1 2 2 | 2 5 1 1 | 8 9 | (-) 588 | -0.011106 |
| 8 1 3 2 | 1 3 1 1 | 13 7 | (+) 563 | 0.003222 |
| 2 1 5 2 | 1 2 1 1 | 14 6 | (+) 549 | 0.003121 |
| 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | -0.013069 |
| 2 1 5 2 | 2 2 1 1 | 15 6 | (+) 550 | -0.003531 |
| 2 1 5 2 | 2 2 1 1 | 15 6 | (-) 550 | -0.004480 |
| 6 6 1 5 | 2 2 1 1 | 2 12 | (-) 627 | 0.011106 |
| 5 6 2 5 | 4 1 1 1 | 10 11 | (-) 620 | 0.003217 |
| 8 6 3 5 | 1 1 1 1 | 13 11 | (+) 623 | 0.008063 |
| 8 6 3 5 | 1 3 1 1 | 13 13 | (-) 653 | 0.005159 |
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 656 | 0.004143 |
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 657 | 0.004656 |
| 7 3 1 1 | 3 1 1 1 | 3 1 | (-) 658 | -0.002979 |
| 7 3 1 1 | 1 1 2 1 | 4 1 | (-) 659 | -0.005535 |
| 7 3 1 1 | 2 1 2 1 | 5 1 | (-) 660 | -0.011199 |
| 7 3 1 1 | 3 1 2 1 | 6 1 | (-) 661 | -0.003426 |
| 7 3 1 1 | 1 2 1 2 | 1 4 | (-) 701 | 0.004064 |
| 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 702 | -0.007253 |
| 7 3 1 1 | 3 2 1 2 | 3 4 | (-) 703 | 0.003214 |
| 5 3 3 1 | 1 1 1 1 | 8 1 | (-) 663 | -0.011199 |
| 5 3 3 1 | 2 1 1 1 | 9 1 | (-) 664 | 0.003673 |
| 5 3 3 1 | 4 1 1 1 | 11 1 | (-) 666 | -0.005955 |
| 5 3 3 1 | 5 1 1 1 | 12 1 | (-) 667 | -0.003320 |
| 5 3 3 1 | 4 1 1 2 | 11 3 | (+) 696 | -0.003409 |
| 5 3 3 1 | 6 1 1 2 | 13 3 | (-) 698 | -0.004023 |
| 3 3 5 1 | 1 1 1 2 | 14 3 | (-) 699 | -0.007253 |
| 3 3 5 1 | 2 1 1 2 | 15 3 | (-) 700 | -0.003851 |
| 3 3 5 1 | 1 2 1 2 | 14 4 | (-) 714 | 0.003082 |
| 7 1 1 3 | 1 1 1 1 | 1 6 | (-) 731 | 0.003198 |
| 7 1 1 3 | 3 3 1 1 | 3 8 | (+) 763 | 0.006102 |
| 7 1 1 3 | 3 5 2 1 | 6 10 | (-) 796 | 0.011106 |
| 8 1 2 3 | 1 1 1 1 | 7 6 | (-) 737 | 0.003217 |
| 5 1 3 3 | 5 2 1 1 | 12 7 | (+) 757 | 0.003121 |
| 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.013069 |
| 5 1 3 3 | 6 2 1 1 | 13 7 | (+) 758 | -0.003531 |
| 5 1 3 3 | 6 2 1 1 | 13 7 | (-) 758 | -0.004480 |
| 5 1 3 3 | 3 3 1 1 | 10 8 | (+) 770 | 0.004456 |
| 5 1 3 3 | 3 3 1 1 | 10 8 | (-) 770 | -0.006001 |
| 5 1 3 3 | 4 3 1 1 | 11 8 | (+) 771 | 0.003222 |
| 5 1 3 3 | 1 4 1 1 | 8 9 | (-) 783 | -0.005166 |
| 3 1 5 3 | 1 1 1 1 | 14 6 | (-) 744 | 0.011106 |
| 3 1 5 3 | 1 4 1 1 | 14 9 | (-) 789 | 0.003217 |
| 3 1 5 3 | 2 4 1 1 | 15 9 | (+) 790 | -0.008063 |
| 5 7 3 5 | 6 3 1 1 | 13 13 | (-) 848 | 0.005159 |
| 6 4 3 1 | 1 1 1 2 | 6 2 | (+) 865 | -0.003251 |
| 4 3 5 2 | 1 2 1 1 | 9 4 | (+) 886 | -0.003251 |
| 8 2 1 3 | 1 2 1 1 | 1 6 | (+) 896 | 0.003194 |
| 7 2 2 3 | 1 1 1 1 | 3 5 | (+) 889 | 0.009995 |
| 4 2 5 3 | 1 1 1 1 | 9 5 | (+) 895 | -0.011057 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.199480
Printed all double excitations greater than 0.002881
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.9371 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4543 %
Double Excitation Contribution (+/-): 0.0912 % / 0.4545 %
||T1||/||T2|| : 13.4997
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 | | -0.697656 |
| 7 3 | 1 1 | 16 | | 0.697656 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 5 3 1 1 | 5 3 | (-) 51 | 0.003978 |
| 5 1 1 1 | 1 3 2 1 | 7 3 | (-) 53 | -0.003978 |
| 6 1 2 1 | 1 2 1 2 | 13 7 | (-) 151 | -0.005138 |
| 6 1 2 1 | 2 2 1 2 | 14 7 | (-) 152 | 0.005460 |
| 6 1 2 1 | 3 2 1 2 | 15 7 | (-) 153 | 0.005138 |
| 7 1 3 1 | 1 2 1 2 | 16 7 | (-) 154 | -0.005460 |
| 5 2 1 2 | 5 1 2 1 | 11 11 | (+) 241 | 0.004342 |
| 5 2 1 2 | 1 2 1 1 | 1 12 | (-) 254 | -0.013054 |
| 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | -0.003805 |
| 5 2 1 2 | 3 2 1 1 | 3 12 | (-) 256 | -0.003720 |
| 5 2 1 2 | 2 2 2 1 | 8 12 | (-) 261 | 0.003004 |
| 6 2 2 2 | 1 1 1 1 | 13 11 | (+) 243 | -0.003483 |
| 6 2 2 2 | 1 2 1 1 | 13 12 | (+) 266 | 0.003263 |
| 6 2 2 2 | 1 2 1 1 | 13 12 | (-) 266 | -0.003101 |
| 6 2 2 2 | 2 2 1 1 | 14 12 | (+) 267 | -0.005406 |
| 6 2 2 2 | 2 2 1 1 | 14 12 | (-) 267 | 0.008144 |
| 7 2 3 2 | 1 1 1 1 | 16 11 | (-) 246 | 0.005872 |
| 1 2 5 2 | 3 1 1 1 | 21 11 | (-) 251 | -0.010526 |
| 1 2 5 2 | 5 1 1 1 | 23 11 | (-) 253 | 0.004469 |
| 1 2 5 2 | 2 2 1 1 | 20 12 | (-) 273 | 0.014269 |
| 1 2 5 2 | 3 2 1 1 | 21 12 | (-) 274 | -0.003963 |
| 1 2 5 2 | 4 2 1 1 | 22 12 | (-) 275 | 0.005915 |
| 1 2 5 2 | 5 2 1 1 | 23 12 | (-) 276 | -0.003950 |
| 5 3 1 3 | 1 1 1 1 | 1 13 | (-) 277 | 0.003532 |
| 5 3 1 3 | 2 2 1 1 | 2 14 | (+) 301 | -0.004342 |
| 5 3 1 3 | 4 2 1 1 | 4 14 | (+) 303 | -0.003483 |
| 5 3 1 3 | 1 2 2 1 | 7 14 | (-) 306 | -0.005872 |
| 5 3 1 3 | 6 2 2 1 | 12 14 | (+) 311 | -0.006967 |
| 5 3 1 3 | 6 2 2 1 | 12 14 | (-) 311 | -0.004469 |
| 6 3 2 3 | 1 2 1 1 | 13 14 | (+) 312 | 0.004231 |
| 6 3 2 3 | 1 2 1 1 | 13 14 | (-) 312 | 0.013054 |
| 6 3 2 3 | 2 2 1 1 | 14 14 | (-) 313 | 0.010526 |
| 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | 0.003805 |
| 7 3 3 3 | 2 2 1 1 | 17 14 | (-) 316 | 0.003720 |
| 1 3 5 3 | 4 2 1 1 | 22 14 | (-) 321 | -0.003004 |
| 5 5 1 5 | 4 1 1 1 | 4 15 | (+) 326 | -0.003263 |
| 5 5 1 5 | 4 1 1 1 | 4 15 | (-) 326 | 0.003101 |
| 5 5 1 5 | 5 1 1 1 | 5 15 | (+) 327 | 0.005406 |
| 5 5 1 5 | 5 1 1 1 | 5 15 | (-) 327 | -0.008144 |
| 5 5 1 5 | 3 1 2 1 | 9 15 | (+) 331 | 0.003038 |
| 5 5 1 5 | 3 1 2 1 | 9 15 | (-) 331 | -0.014269 |
| 5 5 1 5 | 4 1 2 1 | 10 15 | (-) 332 | 0.003963 |
| 5 5 1 5 | 1 4 1 1 | 1 18 | (-) 392 | -0.004088 |
| 5 5 1 5 | 2 4 1 1 | 2 18 | (-) 393 | -0.005129 |
| 5 5 1 5 | 3 4 1 1 | 3 18 | (-) 394 | 0.004088 |
| 6 5 2 5 | 1 1 1 1 | 13 15 | (-) 335 | -0.005915 |
| 6 5 2 5 | 2 1 1 1 | 14 15 | (-) 336 | 0.003950 |
| 6 5 2 5 | 3 1 1 1 | 15 15 | (-) 337 | -0.003532 |
| 1 5 5 5 | 5 3 1 1 | 23 17 | (-) 391 | 0.005129 |
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 461 | -0.004245 |
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 462 | -0.004725 |
| 6 2 1 1 | 3 1 1 1 | 3 1 | (-) 463 | 0.003004 |
| 6 2 1 1 | 1 1 2 1 | 4 1 | (-) 464 | 0.005477 |
| 6 2 1 1 | 2 1 2 1 | 5 1 | (-) 465 | 0.003394 |
| 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 506 | -0.007103 |
| 6 2 1 1 | 2 2 1 2 | 2 4 | (-) 507 | -0.003216 |
| 5 2 2 1 | 1 1 1 1 | 7 1 | (-) 467 | -0.011395 |
| 5 2 2 1 | 2 1 1 1 | 8 1 | (-) 468 | -0.003719 |
| 5 2 2 1 | 4 1 1 1 | 10 1 | (-) 470 | 0.004276 |
| 5 2 2 1 | 5 1 1 1 | 11 1 | (-) 471 | 0.005631 |
| 5 2 2 1 | 6 1 1 1 | 12 1 | (-) 472 | 0.003474 |
| 5 2 2 1 | 5 1 1 2 | 11 3 | (+) 501 | 0.003715 |
| 8 2 3 1 | 1 1 1 2 | 13 3 | (-) 503 | 0.004086 |
| 8 2 3 1 | 1 2 1 2 | 13 4 | (-) 518 | -0.003054 |
| 2 2 5 1 | 1 1 1 2 | 14 3 | (-) 504 | 0.003705 |
| 2 2 5 1 | 2 1 1 2 | 15 3 | (-) 505 | -0.004196 |
| 6 1 1 2 | 1 2 1 1 | 1 6 | (-) 536 | -0.003136 |
| 6 1 1 2 | 2 3 2 1 | 5 7 | (+) 555 | -0.005932 |
| 6 1 1 2 | 1 5 1 1 | 1 9 | (-) 581 | 0.003069 |
| 5 1 2 2 | 5 3 1 1 | 11 7 | (-) 561 | 0.004686 |
| 5 1 2 2 | 6 3 1 1 | 12 7 | (+) 562 | -0.004002 |
| 5 1 2 2 | 6 3 1 1 | 12 7 | (-) 562 | 0.006264 |
| 5 1 2 2 | 3 4 1 1 | 9 8 | (-) 574 | 0.003245 |
| 5 1 2 2 | 4 4 1 1 | 10 8 | (-) 575 | 0.005299 |
| 5 1 2 2 | 1 5 1 1 | 7 9 | (-) 587 | 0.003807 |
| 5 1 2 2 | 2 5 1 1 | 8 9 | (-) 588 | 0.010896 |
| 8 1 3 2 | 1 2 1 1 | 13 6 | (-) 548 | 0.005623 |
| 8 1 3 2 | 1 3 1 1 | 13 7 | (+) 563 | -0.002958 |
| 2 1 5 2 | 1 2 1 1 | 14 6 | (+) 549 | -0.003669 |
| 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | 0.013570 |
| 2 1 5 2 | 2 2 1 1 | 15 6 | (+) 550 | 0.003541 |
| 2 1 5 2 | 2 2 1 1 | 15 6 | (-) 550 | 0.004532 |
| 5 6 2 5 | 4 1 1 1 | 10 11 | (-) 620 | 0.003375 |
| 8 6 3 5 | 1 1 1 1 | 13 11 | (-) 623 | -0.004140 |
| 8 6 3 5 | 1 3 1 1 | 13 13 | (-) 653 | -0.005080 |
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 656 | 0.004245 |
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 657 | 0.004725 |
| 7 3 1 1 | 3 1 1 1 | 3 1 | (-) 658 | -0.003004 |
| 7 3 1 1 | 1 1 2 1 | 4 1 | (-) 659 | -0.005477 |
| 7 3 1 1 | 2 1 2 1 | 5 1 | (-) 660 | -0.004276 |
| 7 3 1 1 | 3 1 2 1 | 6 1 | (-) 661 | -0.003394 |
| 7 3 1 1 | 1 2 1 2 | 1 4 | (-) 701 | 0.004196 |
| 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 702 | -0.007103 |
| 7 3 1 1 | 3 2 1 2 | 3 4 | (-) 703 | 0.003216 |
| 5 3 3 1 | 1 1 1 1 | 8 1 | (-) 663 | -0.011395 |
| 5 3 3 1 | 2 1 1 1 | 9 1 | (-) 664 | 0.003719 |
| 5 3 3 1 | 4 1 1 1 | 11 1 | (-) 666 | -0.005631 |
| 5 3 3 1 | 5 1 1 1 | 12 1 | (-) 667 | -0.003474 |
| 5 3 3 1 | 4 1 1 2 | 11 3 | (+) 696 | -0.003715 |
| 5 3 3 1 | 6 1 1 2 | 13 3 | (-) 698 | -0.004086 |
| 3 3 5 1 | 2 1 1 2 | 15 3 | (-) 700 | -0.003705 |
| 3 3 5 1 | 1 2 1 2 | 14 4 | (-) 714 | 0.003054 |
| 7 1 1 3 | 1 1 1 1 | 1 6 | (-) 731 | 0.003136 |
| 7 1 1 3 | 3 2 2 1 | 6 7 | (-) 751 | -0.005623 |
| 7 1 1 3 | 3 3 1 1 | 3 8 | (+) 763 | 0.005932 |
| 7 1 1 3 | 1 3 2 1 | 4 8 | (-) 764 | -0.004686 |
| 7 1 1 3 | 2 4 1 1 | 2 9 | (-) 777 | -0.003245 |
| 7 1 1 3 | 3 5 2 1 | 6 10 | (-) 796 | 0.010896 |
| 8 1 2 3 | 1 1 1 1 | 7 6 | (-) 737 | -0.003375 |
| 5 1 3 3 | 4 1 1 1 | 11 6 | (-) 741 | -0.004140 |
| 5 1 3 3 | 5 2 1 1 | 12 7 | (+) 757 | 0.003669 |
| 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.013570 |
| 5 1 3 3 | 6 2 1 1 | 13 7 | (+) 758 | -0.003541 |
| 5 1 3 3 | 6 2 1 1 | 13 7 | (-) 758 | -0.004532 |
| 5 1 3 3 | 3 3 1 1 | 10 8 | (+) 770 | 0.004002 |
| 5 1 3 3 | 3 3 1 1 | 10 8 | (-) 770 | -0.006264 |
| 5 1 3 3 | 4 3 1 1 | 11 8 | (+) 771 | 0.002958 |
| 5 1 3 3 | 1 4 1 1 | 8 9 | (-) 783 | -0.005299 |
| 3 1 5 3 | 1 4 1 1 | 14 9 | (-) 789 | 0.003069 |
| 3 1 5 3 | 2 4 1 1 | 15 9 | (-) 790 | 0.003807 |
| 5 7 3 5 | 6 3 1 1 | 13 13 | (-) 848 | 0.005080 |
| 6 4 3 1 | 1 1 1 2 | 6 2 | (+) 865 | -0.004789 |
| 6 4 3 1 | 1 1 1 2 | 6 2 | (-) 865 | -0.006657 |
| 6 4 3 1 | 2 1 1 2 | 7 2 | (+) 866 | -0.003145 |
| 6 4 3 1 | 2 1 1 2 | 7 2 | (-) 866 | -0.004208 |
| 8 3 1 2 | 1 1 1 1 | 1 3 | (-) 869 | 0.004297 |
| 7 3 2 2 | 1 1 1 1 | 3 3 | (+) 871 | -0.004212 |
| 7 3 2 2 | 1 1 1 1 | 3 3 | (-) 871 | -0.007007 |
| 6 3 3 2 | 3 1 1 1 | 8 3 | (-) 876 | 0.003571 |
| 4 3 5 2 | 1 2 1 1 | 9 4 | (+) 886 | 0.004789 |
| 4 3 5 2 | 1 2 1 1 | 9 4 | (-) 886 | 0.006657 |
| 8 2 1 3 | 1 1 1 1 | 1 5 | (+) 887 | 0.003145 |
| 8 2 1 3 | 1 1 1 1 | 1 5 | (-) 887 | 0.004208 |
| 8 2 1 3 | 1 1 2 1 | 2 5 | (+) 888 | -0.006967 |
| 8 2 1 3 | 1 1 2 1 | 2 5 | (-) 888 | -0.004297 |
| 7 2 2 3 | 1 1 1 1 | 3 5 | (+) 889 | 0.004231 |
| 6 2 3 3 | 1 1 1 1 | 6 5 | (+) 892 | 0.004212 |
| 6 2 3 3 | 1 1 1 1 | 6 5 | (-) 892 | 0.007007 |
| 4 2 5 3 | 1 1 1 1 | 9 5 | (+) 895 | 0.003038 |
| 4 2 5 3 | 1 1 1 1 | 9 5 | (-) 895 | -0.003571 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9889
Printed all single excitations greater than 0.199454
Printed all double excitations greater than 0.002955
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.9509 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.7786 %
Double Excitation Contribution (+/-): 0.3348 % / 5.8866 %
||T1||/||T2|| : 3.8825
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 7 | | 0.948080 |
+-----------------------------------------------------------------------------+
| 6 2 1 1 | 2 2 2 2 | 5 4 | (-) 510 | -0.145896 |
| 7 3 1 1 | 2 2 2 2 | 5 4 | (-) 705 | -0.145896 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9703
Printed all single excitations greater than 0.193679
Printed all double excitations greater than 0.049886
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= 0.769932
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.317503 8.639707
2 0.365211 9.937887
3 0.769926 20.950755
Converged root to diff. 0.000006 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -108.500714070044907
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6397 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4812 %
Double Excitation Contribution (+/-): 0.1304 % / 0.3884 %
||T1||/||T2|| : 13.8469
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 | | 0.695366 |
| 7 3 | 1 1 | 16 | | 0.695366 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 5 1 2 1 | 11 1 | (-) 11 | -0.003321 |
| 5 1 1 1 | 5 3 1 1 | 5 3 | (-) 51 | -0.003761 |
| 5 1 1 1 | 1 3 2 1 | 7 3 | (-) 53 | -0.003761 |
| 6 1 2 1 | 1 1 1 1 | 13 1 | (-) 13 | -0.003321 |
| 6 1 2 1 | 1 2 1 2 | 13 7 | (-) 151 | 0.005338 |
| 6 1 2 1 | 2 2 1 2 | 14 7 | (-) 152 | -0.005450 |
| 6 1 2 1 | 3 2 1 2 | 15 7 | (-) 153 | 0.005338 |
| 7 1 3 1 | 1 2 1 2 | 16 7 | (-) 154 | -0.005450 |
| 5 2 1 2 | 5 1 2 1 | 11 11 | (+) 241 | -0.003950 |
| 5 2 1 2 | 1 2 1 1 | 1 12 | (-) 254 | -0.002950 |
| 5 2 1 2 | 3 2 1 1 | 3 12 | (-) 256 | 0.003023 |
| 6 2 2 2 | 1 1 1 1 | 13 11 | (+) 243 | 0.003251 |
| 6 2 2 2 | 1 2 1 1 | 13 12 | (+) 266 | -0.003136 |
| 6 2 2 2 | 1 2 1 1 | 13 12 | (-) 266 | 0.003261 |
| 6 2 2 2 | 2 2 1 1 | 14 12 | (+) 267 | 0.005613 |
| 6 2 2 2 | 2 2 1 1 | 14 12 | (-) 267 | -0.008233 |
| 7 2 3 2 | 1 1 1 1 | 16 11 | (-) 246 | -0.005183 |
| 1 2 5 2 | 3 1 1 1 | 21 11 | (-) 251 | 0.010805 |
| 1 2 5 2 | 5 1 1 1 | 23 11 | (-) 253 | 0.008683 |
| 1 2 5 2 | 4 2 1 1 | 22 12 | (-) 275 | -0.006289 |
| 1 2 5 2 | 5 2 1 1 | 23 12 | (-) 276 | 0.003709 |
| 5 3 1 3 | 1 1 1 1 | 1 13 | (-) 277 | -0.003454 |
| 5 3 1 3 | 2 2 1 1 | 2 14 | (+) 301 | -0.003950 |
| 5 3 1 3 | 4 2 1 1 | 4 14 | (+) 303 | -0.003251 |
| 5 3 1 3 | 1 2 2 1 | 7 14 | (-) 306 | -0.005183 |
| 5 3 1 3 | 6 2 2 1 | 12 14 | (-) 311 | 0.008683 |
| 6 3 2 3 | 1 2 1 1 | 13 14 | (+) 312 | -0.009995 |
| 6 3 2 3 | 1 2 1 1 | 13 14 | (-) 312 | -0.002950 |
| 6 3 2 3 | 2 2 1 1 | 14 14 | (-) 313 | 0.010805 |
| 7 3 3 3 | 2 2 1 1 | 17 14 | (-) 316 | 0.003023 |
| 5 5 1 5 | 4 1 1 1 | 4 15 | (+) 326 | -0.003136 |
| 5 5 1 5 | 4 1 1 1 | 4 15 | (-) 326 | 0.003261 |
| 5 5 1 5 | 5 1 1 1 | 5 15 | (+) 327 | 0.005613 |
| 5 5 1 5 | 5 1 1 1 | 5 15 | (-) 327 | -0.008233 |
| 5 5 1 5 | 3 1 2 1 | 9 15 | (+) 331 | 0.011057 |
| 5 5 1 5 | 4 1 2 1 | 10 15 | (+) 332 | -0.003194 |
| 5 5 1 5 | 1 4 1 1 | 1 18 | (-) 392 | 0.004238 |
| 5 5 1 5 | 2 4 1 1 | 2 18 | (-) 393 | -0.005308 |
| 5 5 1 5 | 3 4 1 1 | 3 18 | (-) 394 | 0.004238 |
| 6 5 2 5 | 1 1 1 1 | 13 15 | (-) 335 | -0.006289 |
| 6 5 2 5 | 2 1 1 1 | 14 15 | (-) 336 | 0.003709 |
| 6 5 2 5 | 3 1 1 1 | 15 15 | (-) 337 | -0.003454 |
| 1 5 5 5 | 5 3 1 1 | 23 17 | (-) 391 | -0.005308 |
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 461 | 0.004143 |
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 462 | 0.004656 |
| 6 2 1 1 | 3 1 1 1 | 3 1 | (-) 463 | -0.002979 |
| 6 2 1 1 | 1 1 2 1 | 4 1 | (-) 464 | -0.005535 |
| 6 2 1 1 | 2 1 2 1 | 5 1 | (-) 465 | -0.003426 |
| 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 506 | 0.007252 |
| 6 2 1 1 | 2 2 1 2 | 2 4 | (-) 507 | 0.003214 |
| 6 2 1 1 | 1 2 2 2 | 4 4 | (-) 509 | -0.007252 |
| 5 2 2 1 | 1 1 1 1 | 7 1 | (-) 467 | 0.011199 |
| 5 2 2 1 | 2 1 1 1 | 8 1 | (-) 468 | 0.003673 |
| 5 2 2 1 | 4 1 1 1 | 10 1 | (-) 470 | -0.011199 |
| 5 2 2 1 | 5 1 1 1 | 11 1 | (-) 471 | -0.005955 |
| 5 2 2 1 | 6 1 1 1 | 12 1 | (-) 472 | -0.003320 |
| 5 2 2 1 | 5 1 1 2 | 11 3 | (+) 501 | -0.003409 |
| 8 2 3 1 | 1 1 1 2 | 13 3 | (-) 503 | -0.004023 |
| 8 2 3 1 | 1 2 1 2 | 13 4 | (-) 518 | 0.003082 |
| 2 2 5 1 | 1 1 1 2 | 14 3 | (-) 504 | -0.003851 |
| 2 2 5 1 | 2 1 1 2 | 15 3 | (-) 505 | 0.004064 |
| 6 1 1 2 | 1 2 1 1 | 1 6 | (-) 536 | 0.003198 |
| 6 1 1 2 | 2 3 2 1 | 5 7 | (+) 555 | 0.006102 |
| 6 1 1 2 | 1 5 1 1 | 1 9 | (-) 581 | -0.003217 |
| 5 1 2 2 | 6 3 1 1 | 12 7 | (+) 562 | 0.004456 |
| 5 1 2 2 | 6 3 1 1 | 12 7 | (-) 562 | -0.006001 |
| 5 1 2 2 | 4 4 1 1 | 10 8 | (-) 575 | -0.005165 |
| 5 1 2 2 | 2 5 1 1 | 8 9 | (-) 588 | -0.011106 |
| 8 1 3 2 | 1 3 1 1 | 13 7 | (+) 563 | 0.003222 |
| 2 1 5 2 | 1 2 1 1 | 14 6 | (+) 549 | 0.003122 |
| 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | -0.013069 |
| 2 1 5 2 | 2 2 1 1 | 15 6 | (+) 550 | -0.003531 |
| 2 1 5 2 | 2 2 1 1 | 15 6 | (-) 550 | -0.004479 |
| 6 6 1 5 | 2 2 1 1 | 2 12 | (-) 627 | 0.011106 |
| 5 6 2 5 | 4 1 1 1 | 10 11 | (-) 620 | 0.003217 |
| 8 6 3 5 | 1 1 1 1 | 13 11 | (+) 623 | 0.008063 |
| 8 6 3 5 | 1 3 1 1 | 13 13 | (-) 653 | 0.005159 |
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 656 | 0.004143 |
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 657 | 0.004656 |
| 7 3 1 1 | 3 1 1 1 | 3 1 | (-) 658 | -0.002979 |
| 7 3 1 1 | 1 1 2 1 | 4 1 | (-) 659 | -0.005535 |
| 7 3 1 1 | 2 1 2 1 | 5 1 | (-) 660 | -0.011199 |
| 7 3 1 1 | 3 1 2 1 | 6 1 | (-) 661 | -0.003426 |
| 7 3 1 1 | 1 2 1 2 | 1 4 | (-) 701 | 0.004064 |
| 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 702 | -0.007252 |
| 7 3 1 1 | 3 2 1 2 | 3 4 | (-) 703 | 0.003214 |
| 5 3 3 1 | 1 1 1 1 | 8 1 | (-) 663 | -0.011199 |
| 5 3 3 1 | 2 1 1 1 | 9 1 | (-) 664 | 0.003673 |
| 5 3 3 1 | 4 1 1 1 | 11 1 | (-) 666 | -0.005955 |
| 5 3 3 1 | 5 1 1 1 | 12 1 | (-) 667 | -0.003320 |
| 5 3 3 1 | 4 1 1 2 | 11 3 | (+) 696 | -0.003409 |
| 5 3 3 1 | 6 1 1 2 | 13 3 | (-) 698 | -0.004023 |
| 3 3 5 1 | 1 1 1 2 | 14 3 | (-) 699 | -0.007252 |
| 3 3 5 1 | 2 1 1 2 | 15 3 | (-) 700 | -0.003851 |
| 3 3 5 1 | 1 2 1 2 | 14 4 | (-) 714 | 0.003082 |
| 7 1 1 3 | 1 1 1 1 | 1 6 | (-) 731 | 0.003198 |
| 7 1 1 3 | 3 3 1 1 | 3 8 | (+) 763 | 0.006102 |
| 7 1 1 3 | 3 5 2 1 | 6 10 | (-) 796 | 0.011106 |
| 8 1 2 3 | 1 1 1 1 | 7 6 | (-) 737 | 0.003217 |
| 5 1 3 3 | 5 2 1 1 | 12 7 | (+) 757 | 0.003122 |
| 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.013069 |
| 5 1 3 3 | 6 2 1 1 | 13 7 | (+) 758 | -0.003531 |
| 5 1 3 3 | 6 2 1 1 | 13 7 | (-) 758 | -0.004479 |
| 5 1 3 3 | 3 3 1 1 | 10 8 | (+) 770 | 0.004456 |
| 5 1 3 3 | 3 3 1 1 | 10 8 | (-) 770 | -0.006001 |
| 5 1 3 3 | 4 3 1 1 | 11 8 | (+) 771 | 0.003222 |
| 5 1 3 3 | 1 4 1 1 | 8 9 | (-) 783 | -0.005165 |
| 3 1 5 3 | 1 1 1 1 | 14 6 | (-) 744 | 0.011106 |
| 3 1 5 3 | 1 4 1 1 | 14 9 | (-) 789 | 0.003217 |
| 3 1 5 3 | 2 4 1 1 | 15 9 | (+) 790 | -0.008063 |
| 5 7 3 5 | 6 3 1 1 | 13 13 | (-) 848 | 0.005159 |
| 6 4 3 1 | 1 1 1 2 | 6 2 | (+) 865 | -0.003251 |
| 4 3 5 2 | 1 2 1 1 | 9 4 | (+) 886 | -0.003251 |
| 8 2 1 3 | 1 2 1 1 | 1 6 | (+) 896 | 0.003194 |
| 7 2 2 3 | 1 1 1 1 | 3 5 | (+) 889 | 0.009995 |
| 4 2 5 3 | 1 1 1 1 | 9 5 | (+) 895 | -0.011057 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.199480
Printed all double excitations greater than 0.002881
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.9379 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4543 %
Double Excitation Contribution (+/-): 0.0912 % / 0.4545 %
||T1||/||T2|| : 13.4997
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 | | -0.697656 |
| 7 3 | 1 1 | 16 | | 0.697656 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 5 3 1 1 | 5 3 | (-) 51 | 0.003978 |
| 5 1 1 1 | 1 3 2 1 | 7 3 | (-) 53 | -0.003978 |
| 6 1 2 1 | 1 2 1 2 | 13 7 | (-) 151 | -0.005138 |
| 6 1 2 1 | 2 2 1 2 | 14 7 | (-) 152 | 0.005460 |
| 6 1 2 1 | 3 2 1 2 | 15 7 | (-) 153 | 0.005138 |
| 7 1 3 1 | 1 2 1 2 | 16 7 | (-) 154 | -0.005460 |
| 5 2 1 2 | 5 1 2 1 | 11 11 | (+) 241 | 0.004342 |
| 5 2 1 2 | 1 2 1 1 | 1 12 | (-) 254 | -0.013054 |
| 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | -0.003805 |
| 5 2 1 2 | 3 2 1 1 | 3 12 | (-) 256 | -0.003720 |
| 5 2 1 2 | 2 2 2 1 | 8 12 | (-) 261 | 0.003004 |
| 6 2 2 2 | 1 1 1 1 | 13 11 | (+) 243 | -0.003483 |
| 6 2 2 2 | 1 2 1 1 | 13 12 | (+) 266 | 0.003263 |
| 6 2 2 2 | 1 2 1 1 | 13 12 | (-) 266 | -0.003101 |
| 6 2 2 2 | 2 2 1 1 | 14 12 | (+) 267 | -0.005406 |
| 6 2 2 2 | 2 2 1 1 | 14 12 | (-) 267 | 0.008144 |
| 7 2 3 2 | 1 1 1 1 | 16 11 | (-) 246 | 0.005872 |
| 1 2 5 2 | 3 1 1 1 | 21 11 | (-) 251 | -0.010526 |
| 1 2 5 2 | 5 1 1 1 | 23 11 | (-) 253 | 0.004469 |
| 1 2 5 2 | 2 2 1 1 | 20 12 | (-) 273 | 0.014269 |
| 1 2 5 2 | 3 2 1 1 | 21 12 | (-) 274 | -0.003963 |
| 1 2 5 2 | 4 2 1 1 | 22 12 | (-) 275 | 0.005915 |
| 1 2 5 2 | 5 2 1 1 | 23 12 | (-) 276 | -0.003950 |
| 5 3 1 3 | 1 1 1 1 | 1 13 | (-) 277 | 0.003532 |
| 5 3 1 3 | 2 2 1 1 | 2 14 | (+) 301 | -0.004342 |
| 5 3 1 3 | 4 2 1 1 | 4 14 | (+) 303 | -0.003483 |
| 5 3 1 3 | 1 2 2 1 | 7 14 | (-) 306 | -0.005872 |
| 5 3 1 3 | 6 2 2 1 | 12 14 | (+) 311 | -0.006967 |
| 5 3 1 3 | 6 2 2 1 | 12 14 | (-) 311 | -0.004469 |
| 6 3 2 3 | 1 2 1 1 | 13 14 | (+) 312 | 0.004231 |
| 6 3 2 3 | 1 2 1 1 | 13 14 | (-) 312 | 0.013054 |
| 6 3 2 3 | 2 2 1 1 | 14 14 | (-) 313 | 0.010526 |
| 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | 0.003805 |
| 7 3 3 3 | 2 2 1 1 | 17 14 | (-) 316 | 0.003720 |
| 1 3 5 3 | 4 2 1 1 | 22 14 | (-) 321 | -0.003004 |
| 5 5 1 5 | 4 1 1 1 | 4 15 | (+) 326 | -0.003263 |
| 5 5 1 5 | 4 1 1 1 | 4 15 | (-) 326 | 0.003101 |
| 5 5 1 5 | 5 1 1 1 | 5 15 | (+) 327 | 0.005406 |
| 5 5 1 5 | 5 1 1 1 | 5 15 | (-) 327 | -0.008144 |
| 5 5 1 5 | 3 1 2 1 | 9 15 | (+) 331 | 0.003038 |
| 5 5 1 5 | 3 1 2 1 | 9 15 | (-) 331 | -0.014269 |
| 5 5 1 5 | 4 1 2 1 | 10 15 | (-) 332 | 0.003963 |
| 5 5 1 5 | 1 4 1 1 | 1 18 | (-) 392 | -0.004088 |
| 5 5 1 5 | 2 4 1 1 | 2 18 | (-) 393 | -0.005129 |
| 5 5 1 5 | 3 4 1 1 | 3 18 | (-) 394 | 0.004088 |
| 6 5 2 5 | 1 1 1 1 | 13 15 | (-) 335 | -0.005915 |
| 6 5 2 5 | 2 1 1 1 | 14 15 | (-) 336 | 0.003950 |
| 6 5 2 5 | 3 1 1 1 | 15 15 | (-) 337 | -0.003532 |
| 1 5 5 5 | 5 3 1 1 | 23 17 | (-) 391 | 0.005129 |
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 461 | -0.004245 |
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 462 | -0.004725 |
| 6 2 1 1 | 3 1 1 1 | 3 1 | (-) 463 | 0.003004 |
| 6 2 1 1 | 1 1 2 1 | 4 1 | (-) 464 | 0.005477 |
| 6 2 1 1 | 2 1 2 1 | 5 1 | (-) 465 | 0.003394 |
| 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 506 | -0.007103 |
| 6 2 1 1 | 2 2 1 2 | 2 4 | (-) 507 | -0.003216 |
| 5 2 2 1 | 1 1 1 1 | 7 1 | (-) 467 | -0.011395 |
| 5 2 2 1 | 2 1 1 1 | 8 1 | (-) 468 | -0.003719 |
| 5 2 2 1 | 4 1 1 1 | 10 1 | (-) 470 | 0.004276 |
| 5 2 2 1 | 5 1 1 1 | 11 1 | (-) 471 | 0.005631 |
| 5 2 2 1 | 6 1 1 1 | 12 1 | (-) 472 | 0.003474 |
| 5 2 2 1 | 5 1 1 2 | 11 3 | (+) 501 | 0.003715 |
| 8 2 3 1 | 1 1 1 2 | 13 3 | (-) 503 | 0.004086 |
| 8 2 3 1 | 1 2 1 2 | 13 4 | (-) 518 | -0.003054 |
| 2 2 5 1 | 1 1 1 2 | 14 3 | (-) 504 | 0.003705 |
| 2 2 5 1 | 2 1 1 2 | 15 3 | (-) 505 | -0.004196 |
| 6 1 1 2 | 1 2 1 1 | 1 6 | (-) 536 | -0.003136 |
| 6 1 1 2 | 2 3 2 1 | 5 7 | (+) 555 | -0.005932 |
| 6 1 1 2 | 1 5 1 1 | 1 9 | (-) 581 | 0.003069 |
| 5 1 2 2 | 5 3 1 1 | 11 7 | (-) 561 | 0.004686 |
| 5 1 2 2 | 6 3 1 1 | 12 7 | (+) 562 | -0.004002 |
| 5 1 2 2 | 6 3 1 1 | 12 7 | (-) 562 | 0.006264 |
| 5 1 2 2 | 3 4 1 1 | 9 8 | (-) 574 | 0.003245 |
| 5 1 2 2 | 4 4 1 1 | 10 8 | (-) 575 | 0.005299 |
| 5 1 2 2 | 1 5 1 1 | 7 9 | (-) 587 | 0.003807 |
| 5 1 2 2 | 2 5 1 1 | 8 9 | (-) 588 | 0.010896 |
| 8 1 3 2 | 1 2 1 1 | 13 6 | (-) 548 | 0.005623 |
| 8 1 3 2 | 1 3 1 1 | 13 7 | (+) 563 | -0.002958 |
| 2 1 5 2 | 1 2 1 1 | 14 6 | (+) 549 | -0.003669 |
| 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | 0.013570 |
| 2 1 5 2 | 2 2 1 1 | 15 6 | (+) 550 | 0.003541 |
| 2 1 5 2 | 2 2 1 1 | 15 6 | (-) 550 | 0.004532 |
| 5 6 2 5 | 4 1 1 1 | 10 11 | (-) 620 | 0.003375 |
| 8 6 3 5 | 1 1 1 1 | 13 11 | (-) 623 | -0.004140 |
| 8 6 3 5 | 1 3 1 1 | 13 13 | (-) 653 | -0.005080 |
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 656 | 0.004245 |
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 657 | 0.004725 |
| 7 3 1 1 | 3 1 1 1 | 3 1 | (-) 658 | -0.003004 |
| 7 3 1 1 | 1 1 2 1 | 4 1 | (-) 659 | -0.005477 |
| 7 3 1 1 | 2 1 2 1 | 5 1 | (-) 660 | -0.004276 |
| 7 3 1 1 | 3 1 2 1 | 6 1 | (-) 661 | -0.003394 |
| 7 3 1 1 | 1 2 1 2 | 1 4 | (-) 701 | 0.004196 |
| 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 702 | -0.007103 |
| 7 3 1 1 | 3 2 1 2 | 3 4 | (-) 703 | 0.003216 |
| 5 3 3 1 | 1 1 1 1 | 8 1 | (-) 663 | -0.011395 |
| 5 3 3 1 | 2 1 1 1 | 9 1 | (-) 664 | 0.003719 |
| 5 3 3 1 | 4 1 1 1 | 11 1 | (-) 666 | -0.005631 |
| 5 3 3 1 | 5 1 1 1 | 12 1 | (-) 667 | -0.003474 |
| 5 3 3 1 | 4 1 1 2 | 11 3 | (+) 696 | -0.003715 |
| 5 3 3 1 | 6 1 1 2 | 13 3 | (-) 698 | -0.004086 |
| 3 3 5 1 | 2 1 1 2 | 15 3 | (-) 700 | -0.003705 |
| 3 3 5 1 | 1 2 1 2 | 14 4 | (-) 714 | 0.003054 |
| 7 1 1 3 | 1 1 1 1 | 1 6 | (-) 731 | 0.003136 |
| 7 1 1 3 | 3 2 2 1 | 6 7 | (-) 751 | -0.005623 |
| 7 1 1 3 | 3 3 1 1 | 3 8 | (+) 763 | 0.005932 |
| 7 1 1 3 | 1 3 2 1 | 4 8 | (-) 764 | -0.004686 |
| 7 1 1 3 | 2 4 1 1 | 2 9 | (-) 777 | -0.003245 |
| 7 1 1 3 | 3 5 2 1 | 6 10 | (-) 796 | 0.010896 |
| 8 1 2 3 | 1 1 1 1 | 7 6 | (-) 737 | -0.003375 |
| 5 1 3 3 | 4 1 1 1 | 11 6 | (-) 741 | -0.004140 |
| 5 1 3 3 | 5 2 1 1 | 12 7 | (+) 757 | 0.003669 |
| 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.013570 |
| 5 1 3 3 | 6 2 1 1 | 13 7 | (+) 758 | -0.003541 |
| 5 1 3 3 | 6 2 1 1 | 13 7 | (-) 758 | -0.004532 |
| 5 1 3 3 | 3 3 1 1 | 10 8 | (+) 770 | 0.004002 |
| 5 1 3 3 | 3 3 1 1 | 10 8 | (-) 770 | -0.006264 |
| 5 1 3 3 | 4 3 1 1 | 11 8 | (+) 771 | 0.002958 |
| 5 1 3 3 | 1 4 1 1 | 8 9 | (-) 783 | -0.005299 |
| 3 1 5 3 | 1 4 1 1 | 14 9 | (-) 789 | 0.003069 |
| 3 1 5 3 | 2 4 1 1 | 15 9 | (-) 790 | 0.003807 |
| 5 7 3 5 | 6 3 1 1 | 13 13 | (-) 848 | 0.005080 |
| 6 4 3 1 | 1 1 1 2 | 6 2 | (+) 865 | -0.004789 |
| 6 4 3 1 | 1 1 1 2 | 6 2 | (-) 865 | -0.006657 |
| 6 4 3 1 | 2 1 1 2 | 7 2 | (+) 866 | -0.003145 |
| 6 4 3 1 | 2 1 1 2 | 7 2 | (-) 866 | -0.004208 |
| 8 3 1 2 | 1 1 1 1 | 1 3 | (-) 869 | 0.004297 |
| 7 3 2 2 | 1 1 1 1 | 3 3 | (+) 871 | -0.004212 |
| 7 3 2 2 | 1 1 1 1 | 3 3 | (-) 871 | -0.007007 |
| 6 3 3 2 | 3 1 1 1 | 8 3 | (-) 876 | 0.003571 |
| 4 3 5 2 | 1 2 1 1 | 9 4 | (+) 886 | 0.004789 |
| 4 3 5 2 | 1 2 1 1 | 9 4 | (-) 886 | 0.006657 |
| 8 2 1 3 | 1 1 1 1 | 1 5 | (+) 887 | 0.003145 |
| 8 2 1 3 | 1 1 1 1 | 1 5 | (-) 887 | 0.004208 |
| 8 2 1 3 | 1 1 2 1 | 2 5 | (+) 888 | -0.006967 |
| 8 2 1 3 | 1 1 2 1 | 2 5 | (-) 888 | -0.004297 |
| 7 2 2 3 | 1 1 1 1 | 3 5 | (+) 889 | 0.004231 |
| 6 2 3 3 | 1 1 1 1 | 6 5 | (+) 892 | 0.004212 |
| 6 2 3 3 | 1 1 1 1 | 6 5 | (-) 892 | 0.007007 |
| 4 2 5 3 | 1 1 1 1 | 9 5 | (+) 895 | 0.003038 |
| 4 2 5 3 | 1 1 1 1 | 9 5 | (-) 895 | -0.003571 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9889
Printed all single excitations greater than 0.199454
Printed all double excitations greater than 0.002955
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.9508 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.7786 %
Double Excitation Contribution (+/-): 0.3348 % / 5.8866 %
||T1||/||T2|| : 3.8825
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 7 | | 0.948080 |
+-----------------------------------------------------------------------------+
| 6 2 1 1 | 2 2 2 2 | 5 4 | (-) 510 | -0.145896 |
| 7 3 1 1 | 2 2 2 2 | 5 4 | (-) 705 | -0.145896 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9703
Printed all single excitations greater than 0.193679
Printed all double excitations greater than 0.049886
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= 0.365211
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.318341 8.662506
2 0.366509 9.973225
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= 0.366509
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.318339 8.662450
2 0.366506 9.973135
Converged root to diff. 0.000003 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -108.904134194140994
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6625 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4846 %
Double Excitation Contribution (+/-): 0.1298 % / 0.3856 %
||T1||/||T2|| : 13.8934
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 | | 0.695307 |
| 7 3 | 1 1 | 16 | | 0.695307 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 5 1 2 1 | 11 1 | (-) 11 | -0.003335 |
| 5 1 1 1 | 5 3 1 1 | 5 3 | (-) 51 | -0.003766 |
| 5 1 1 1 | 1 3 2 1 | 7 3 | (-) 53 | -0.003766 |
| 6 1 2 1 | 1 1 1 1 | 13 1 | (-) 13 | -0.003335 |
| 6 1 2 1 | 1 2 1 2 | 13 7 | (-) 151 | 0.005341 |
| 6 1 2 1 | 2 2 1 2 | 14 7 | (-) 152 | -0.005451 |
| 6 1 2 1 | 3 2 1 2 | 15 7 | (-) 153 | 0.005341 |
| 7 1 3 1 | 1 2 1 2 | 16 7 | (-) 154 | -0.005451 |
| 5 2 1 2 | 5 1 2 1 | 11 11 | (+) 241 | -0.003931 |
| 5 2 1 2 | 1 2 1 1 | 1 12 | (-) 254 | -0.002918 |
| 5 2 1 2 | 3 2 1 1 | 3 12 | (-) 256 | 0.003005 |
| 6 2 2 2 | 1 1 1 1 | 13 11 | (+) 243 | 0.003242 |
| 6 2 2 2 | 1 2 1 1 | 13 12 | (+) 266 | -0.003120 |
| 6 2 2 2 | 1 2 1 1 | 13 12 | (-) 266 | 0.003247 |
| 6 2 2 2 | 2 2 1 1 | 14 12 | (+) 267 | 0.005592 |
| 6 2 2 2 | 2 2 1 1 | 14 12 | (-) 267 | -0.008207 |
| 7 2 3 2 | 1 1 1 1 | 16 11 | (-) 246 | -0.005107 |
| 1 2 5 2 | 3 1 1 1 | 21 11 | (-) 251 | 0.010710 |
| 1 2 5 2 | 5 1 1 1 | 23 11 | (-) 253 | 0.008583 |
| 1 2 5 2 | 4 2 1 1 | 22 12 | (-) 275 | -0.006271 |
| 1 2 5 2 | 5 2 1 1 | 23 12 | (-) 276 | 0.003706 |
| 5 3 1 3 | 1 1 1 1 | 1 13 | (-) 277 | -0.003447 |
| 5 3 1 3 | 2 2 1 1 | 2 14 | (+) 301 | -0.003931 |
| 5 3 1 3 | 4 2 1 1 | 4 14 | (+) 303 | -0.003242 |
| 5 3 1 3 | 1 2 2 1 | 7 14 | (-) 306 | -0.005107 |
| 5 3 1 3 | 6 2 2 1 | 12 14 | (-) 311 | 0.008583 |
| 6 3 2 3 | 1 2 1 1 | 13 14 | (+) 312 | -0.010024 |
| 6 3 2 3 | 1 2 1 1 | 13 14 | (-) 312 | -0.002918 |
| 6 3 2 3 | 2 2 1 1 | 14 14 | (-) 313 | 0.010710 |
| 7 3 3 3 | 2 2 1 1 | 17 14 | (-) 316 | 0.003005 |
| 5 5 1 5 | 4 1 1 1 | 4 15 | (+) 326 | -0.003120 |
| 5 5 1 5 | 4 1 1 1 | 4 15 | (-) 326 | 0.003247 |
| 5 5 1 5 | 5 1 1 1 | 5 15 | (+) 327 | 0.005592 |
| 5 5 1 5 | 5 1 1 1 | 5 15 | (-) 327 | -0.008207 |
| 5 5 1 5 | 3 1 2 1 | 9 15 | (+) 331 | 0.010987 |
| 5 5 1 5 | 4 1 2 1 | 10 15 | (+) 332 | -0.003177 |
| 5 5 1 5 | 1 4 1 1 | 1 18 | (-) 392 | 0.004252 |
| 5 5 1 5 | 2 4 1 1 | 2 18 | (-) 393 | -0.005322 |
| 5 5 1 5 | 3 4 1 1 | 3 18 | (-) 394 | 0.004252 |
| 6 5 2 5 | 1 1 1 1 | 13 15 | (-) 335 | -0.006271 |
| 6 5 2 5 | 2 1 1 1 | 14 15 | (-) 336 | 0.003706 |
| 6 5 2 5 | 3 1 1 1 | 15 15 | (-) 337 | -0.003447 |
| 1 5 5 5 | 5 3 1 1 | 23 17 | (-) 391 | -0.005322 |
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 461 | 0.004139 |
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 462 | 0.004648 |
| 6 2 1 1 | 3 1 1 1 | 3 1 | (-) 463 | -0.002949 |
| 6 2 1 1 | 1 1 2 1 | 4 1 | (-) 464 | -0.005531 |
| 6 2 1 1 | 2 1 2 1 | 5 1 | (-) 465 | -0.003407 |
| 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 506 | 0.007239 |
| 6 2 1 1 | 2 2 1 2 | 2 4 | (-) 507 | 0.003214 |
| 6 2 1 1 | 1 2 2 2 | 4 4 | (-) 509 | -0.007239 |
| 5 2 2 1 | 1 1 1 1 | 7 1 | (-) 467 | 0.011174 |
| 5 2 2 1 | 2 1 1 1 | 8 1 | (-) 468 | 0.003668 |
| 5 2 2 1 | 4 1 1 1 | 10 1 | (-) 470 | -0.011174 |
| 5 2 2 1 | 5 1 1 1 | 11 1 | (-) 471 | -0.005906 |
| 5 2 2 1 | 6 1 1 1 | 12 1 | (-) 472 | -0.003297 |
| 5 2 2 1 | 5 1 1 2 | 11 3 | (+) 501 | -0.003403 |
| 8 2 3 1 | 1 1 1 2 | 13 3 | (-) 503 | -0.004022 |
| 8 2 3 1 | 1 2 1 2 | 13 4 | (-) 518 | 0.003076 |
| 2 2 5 1 | 1 1 1 2 | 14 3 | (-) 504 | -0.003822 |
| 2 2 5 1 | 2 1 1 2 | 15 3 | (-) 505 | 0.004054 |
| 6 1 1 2 | 1 2 1 1 | 1 6 | (-) 536 | 0.003197 |
| 6 1 1 2 | 2 3 2 1 | 5 7 | (+) 555 | 0.006108 |
| 6 1 1 2 | 1 5 1 1 | 1 9 | (-) 581 | -0.003218 |
| 5 1 2 2 | 6 3 1 1 | 12 7 | (+) 562 | 0.004394 |
| 5 1 2 2 | 6 3 1 1 | 12 7 | (-) 562 | -0.005947 |
| 5 1 2 2 | 4 4 1 1 | 10 8 | (-) 575 | -0.005140 |
| 5 1 2 2 | 2 5 1 1 | 8 9 | (-) 588 | -0.011088 |
| 8 1 3 2 | 1 3 1 1 | 13 7 | (+) 563 | 0.003219 |
| 2 1 5 2 | 1 2 1 1 | 14 6 | (+) 549 | 0.003039 |
| 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | -0.012946 |
| 2 1 5 2 | 2 2 1 1 | 15 6 | (+) 550 | -0.003516 |
| 2 1 5 2 | 2 2 1 1 | 15 6 | (-) 550 | -0.004453 |
| 6 6 1 5 | 2 2 1 1 | 2 12 | (-) 627 | 0.011088 |
| 5 6 2 5 | 4 1 1 1 | 10 11 | (-) 620 | 0.003218 |
| 8 6 3 5 | 1 1 1 1 | 13 11 | (+) 623 | 0.008053 |
| 8 6 3 5 | 1 3 1 1 | 13 13 | (-) 653 | 0.005157 |
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 656 | 0.004139 |
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 657 | 0.004648 |
| 7 3 1 1 | 3 1 1 1 | 3 1 | (-) 658 | -0.002949 |
| 7 3 1 1 | 1 1 2 1 | 4 1 | (-) 659 | -0.005531 |
| 7 3 1 1 | 2 1 2 1 | 5 1 | (-) 660 | -0.011174 |
| 7 3 1 1 | 3 1 2 1 | 6 1 | (-) 661 | -0.003407 |
| 7 3 1 1 | 1 2 1 2 | 1 4 | (-) 701 | 0.004054 |
| 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 702 | -0.007239 |
| 7 3 1 1 | 3 2 1 2 | 3 4 | (-) 703 | 0.003214 |
| 5 3 3 1 | 1 1 1 1 | 8 1 | (-) 663 | -0.011174 |
| 5 3 3 1 | 2 1 1 1 | 9 1 | (-) 664 | 0.003668 |
| 5 3 3 1 | 4 1 1 1 | 11 1 | (-) 666 | -0.005906 |
| 5 3 3 1 | 5 1 1 1 | 12 1 | (-) 667 | -0.003297 |
| 5 3 3 1 | 4 1 1 2 | 11 3 | (+) 696 | -0.003403 |
| 5 3 3 1 | 6 1 1 2 | 13 3 | (-) 698 | -0.004022 |
| 3 3 5 1 | 1 1 1 2 | 14 3 | (-) 699 | -0.007239 |
| 3 3 5 1 | 2 1 1 2 | 15 3 | (-) 700 | -0.003822 |
| 3 3 5 1 | 1 2 1 2 | 14 4 | (-) 714 | 0.003076 |
| 7 1 1 3 | 1 1 1 1 | 1 6 | (-) 731 | 0.003197 |
| 7 1 1 3 | 3 3 1 1 | 3 8 | (+) 763 | 0.006108 |
| 7 1 1 3 | 3 5 2 1 | 6 10 | (-) 796 | 0.011088 |
| 8 1 2 3 | 1 1 1 1 | 7 6 | (-) 737 | 0.003218 |
| 5 1 3 3 | 5 2 1 1 | 12 7 | (+) 757 | 0.003039 |
| 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.012946 |
| 5 1 3 3 | 6 2 1 1 | 13 7 | (+) 758 | -0.003516 |
| 5 1 3 3 | 6 2 1 1 | 13 7 | (-) 758 | -0.004453 |
| 5 1 3 3 | 3 3 1 1 | 10 8 | (+) 770 | 0.004394 |
| 5 1 3 3 | 3 3 1 1 | 10 8 | (-) 770 | -0.005947 |
| 5 1 3 3 | 4 3 1 1 | 11 8 | (+) 771 | 0.003219 |
| 5 1 3 3 | 1 4 1 1 | 8 9 | (-) 783 | -0.005140 |
| 3 1 5 3 | 1 1 1 1 | 14 6 | (-) 744 | 0.011088 |
| 3 1 5 3 | 1 4 1 1 | 14 9 | (-) 789 | 0.003218 |
| 3 1 5 3 | 2 4 1 1 | 15 9 | (+) 790 | -0.008053 |
| 5 7 3 5 | 6 3 1 1 | 13 13 | (-) 848 | 0.005157 |
| 6 4 3 1 | 1 1 1 2 | 6 2 | (+) 865 | -0.003242 |
| 4 3 5 2 | 1 2 1 1 | 9 4 | (+) 886 | -0.003242 |
| 8 2 1 3 | 1 2 1 1 | 1 6 | (+) 896 | 0.003177 |
| 7 2 2 3 | 1 1 1 1 | 3 5 | (+) 889 | 0.010024 |
| 4 2 5 3 | 1 1 1 1 | 9 5 | (+) 895 | -0.010987 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.199484
Printed all double excitations greater than 0.002872
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.9731 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4570 %
Double Excitation Contribution (+/-): 0.0904 % / 0.4525 %
||T1||/||T2|| : 13.5343
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 | | -0.697615 |
| 7 3 | 1 1 | 16 | | 0.697615 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 5 3 1 1 | 5 3 | (-) 51 | 0.003985 |
| 5 1 1 1 | 1 3 2 1 | 7 3 | (-) 53 | -0.003985 |
| 6 1 2 1 | 1 2 1 2 | 13 7 | (-) 151 | -0.005143 |
| 6 1 2 1 | 2 2 1 2 | 14 7 | (-) 152 | 0.005466 |
| 6 1 2 1 | 3 2 1 2 | 15 7 | (-) 153 | 0.005143 |
| 7 1 3 1 | 1 2 1 2 | 16 7 | (-) 154 | -0.005466 |
| 5 2 1 2 | 5 1 2 1 | 11 11 | (+) 241 | 0.004333 |
| 5 2 1 2 | 1 2 1 1 | 1 12 | (-) 254 | -0.013145 |
| 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | -0.003766 |
| 5 2 1 2 | 3 2 1 1 | 3 12 | (-) 256 | -0.003696 |
| 5 2 1 2 | 2 2 2 1 | 8 12 | (-) 261 | 0.002997 |
| 6 2 2 2 | 1 1 1 1 | 13 11 | (+) 243 | -0.003475 |
| 6 2 2 2 | 1 2 1 1 | 13 12 | (+) 266 | 0.003250 |
| 6 2 2 2 | 1 2 1 1 | 13 12 | (-) 266 | -0.003087 |
| 6 2 2 2 | 2 2 1 1 | 14 12 | (+) 267 | -0.005389 |
| 6 2 2 2 | 2 2 1 1 | 14 12 | (-) 267 | 0.008121 |
| 7 2 3 2 | 1 1 1 1 | 16 11 | (-) 246 | 0.005801 |
| 1 2 5 2 | 3 1 1 1 | 21 11 | (-) 251 | -0.010429 |
| 1 2 5 2 | 5 1 1 1 | 23 11 | (-) 253 | 0.004588 |
| 1 2 5 2 | 2 2 1 1 | 20 12 | (-) 273 | 0.014212 |
| 1 2 5 2 | 3 2 1 1 | 21 12 | (-) 274 | -0.003956 |
| 1 2 5 2 | 4 2 1 1 | 22 12 | (-) 275 | 0.005893 |
| 1 2 5 2 | 5 2 1 1 | 23 12 | (-) 276 | -0.003949 |
| 5 3 1 3 | 1 1 1 1 | 1 13 | (-) 277 | 0.003526 |
| 5 3 1 3 | 2 2 1 1 | 2 14 | (+) 301 | -0.004333 |
| 5 3 1 3 | 4 2 1 1 | 4 14 | (+) 303 | -0.003475 |
| 5 3 1 3 | 1 2 2 1 | 7 14 | (-) 306 | -0.005801 |
| 5 3 1 3 | 6 2 2 1 | 12 14 | (+) 311 | -0.006860 |
| 5 3 1 3 | 6 2 2 1 | 12 14 | (-) 311 | -0.004588 |
| 6 3 2 3 | 1 2 1 1 | 13 14 | (+) 312 | 0.004189 |
| 6 3 2 3 | 1 2 1 1 | 13 14 | (-) 312 | 0.013145 |
| 6 3 2 3 | 2 2 1 1 | 14 14 | (-) 313 | 0.010429 |
| 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | 0.003766 |
| 7 3 3 3 | 2 2 1 1 | 17 14 | (-) 316 | 0.003696 |
| 1 3 5 3 | 4 2 1 1 | 22 14 | (-) 321 | -0.002997 |
| 5 5 1 5 | 4 1 1 1 | 4 15 | (+) 326 | -0.003250 |
| 5 5 1 5 | 4 1 1 1 | 4 15 | (-) 326 | 0.003087 |
| 5 5 1 5 | 5 1 1 1 | 5 15 | (+) 327 | 0.005389 |
| 5 5 1 5 | 5 1 1 1 | 5 15 | (-) 327 | -0.008121 |
| 5 5 1 5 | 3 1 2 1 | 9 15 | (+) 331 | 0.003023 |
| 5 5 1 5 | 3 1 2 1 | 9 15 | (-) 331 | -0.014212 |
| 5 5 1 5 | 4 1 2 1 | 10 15 | (-) 332 | 0.003956 |
| 5 5 1 5 | 1 4 1 1 | 1 18 | (-) 392 | -0.004100 |
| 5 5 1 5 | 2 4 1 1 | 2 18 | (-) 393 | -0.005141 |
| 5 5 1 5 | 3 4 1 1 | 3 18 | (-) 394 | 0.004100 |
| 6 5 2 5 | 1 1 1 1 | 13 15 | (-) 335 | -0.005893 |
| 6 5 2 5 | 2 1 1 1 | 14 15 | (-) 336 | 0.003949 |
| 6 5 2 5 | 3 1 1 1 | 15 15 | (-) 337 | -0.003526 |
| 1 5 5 5 | 5 3 1 1 | 23 17 | (-) 391 | 0.005141 |
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 461 | -0.004242 |
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 462 | -0.004718 |
| 6 2 1 1 | 3 1 1 1 | 3 1 | (-) 463 | 0.002975 |
| 6 2 1 1 | 1 1 2 1 | 4 1 | (-) 464 | 0.005474 |
| 6 2 1 1 | 2 1 2 1 | 5 1 | (-) 465 | 0.003377 |
| 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 506 | -0.007089 |
| 6 2 1 1 | 2 2 1 2 | 2 4 | (-) 507 | -0.003218 |
| 5 2 2 1 | 1 1 1 1 | 7 1 | (-) 467 | -0.011369 |
| 5 2 2 1 | 2 1 1 1 | 8 1 | (-) 468 | -0.003716 |
| 5 2 2 1 | 4 1 1 1 | 10 1 | (-) 470 | 0.004266 |
| 5 2 2 1 | 5 1 1 1 | 11 1 | (-) 471 | 0.005594 |
| 5 2 2 1 | 6 1 1 1 | 12 1 | (-) 472 | 0.003455 |
| 5 2 2 1 | 5 1 1 2 | 11 3 | (+) 501 | 0.003711 |
| 8 2 3 1 | 1 1 1 2 | 13 3 | (-) 503 | 0.004086 |
| 8 2 3 1 | 1 2 1 2 | 13 4 | (-) 518 | -0.003048 |
| 2 2 5 1 | 1 1 1 2 | 14 3 | (-) 504 | 0.003687 |
| 2 2 5 1 | 2 1 1 2 | 15 3 | (-) 505 | -0.004187 |
| 6 1 1 2 | 1 2 1 1 | 1 6 | (-) 536 | -0.003136 |
| 6 1 1 2 | 2 3 2 1 | 5 7 | (+) 555 | -0.005940 |
| 6 1 1 2 | 1 5 1 1 | 1 9 | (-) 581 | 0.003068 |
| 5 1 2 2 | 5 3 1 1 | 11 7 | (-) 561 | 0.004684 |
| 5 1 2 2 | 6 3 1 1 | 12 7 | (+) 562 | -0.003941 |
| 5 1 2 2 | 6 3 1 1 | 12 7 | (-) 562 | 0.006215 |
| 5 1 2 2 | 3 4 1 1 | 9 8 | (-) 574 | 0.003243 |
| 5 1 2 2 | 4 4 1 1 | 10 8 | (-) 575 | 0.005277 |
| 5 1 2 2 | 1 5 1 1 | 7 9 | (-) 587 | 0.003802 |
| 5 1 2 2 | 2 5 1 1 | 8 9 | (-) 588 | 0.010871 |
| 8 1 3 2 | 1 2 1 1 | 13 6 | (-) 548 | 0.005615 |
| 8 1 3 2 | 1 3 1 1 | 13 7 | (+) 563 | -0.002954 |
| 2 1 5 2 | 1 2 1 1 | 14 6 | (+) 549 | -0.003586 |
| 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | 0.013459 |
| 2 1 5 2 | 2 2 1 1 | 15 6 | (+) 550 | 0.003532 |
| 2 1 5 2 | 2 2 1 1 | 15 6 | (-) 550 | 0.004508 |
| 5 6 2 5 | 4 1 1 1 | 10 11 | (-) 620 | 0.003380 |
| 8 6 3 5 | 1 1 1 1 | 13 11 | (-) 623 | -0.004138 |
| 8 6 3 5 | 1 3 1 1 | 13 13 | (-) 653 | -0.005076 |
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 656 | 0.004242 |
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 657 | 0.004718 |
| 7 3 1 1 | 3 1 1 1 | 3 1 | (-) 658 | -0.002975 |
| 7 3 1 1 | 1 1 2 1 | 4 1 | (-) 659 | -0.005474 |
| 7 3 1 1 | 2 1 2 1 | 5 1 | (-) 660 | -0.004266 |
| 7 3 1 1 | 3 1 2 1 | 6 1 | (-) 661 | -0.003377 |
| 7 3 1 1 | 1 2 1 2 | 1 4 | (-) 701 | 0.004187 |
| 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 702 | -0.007089 |
| 7 3 1 1 | 3 2 1 2 | 3 4 | (-) 703 | 0.003218 |
| 5 3 3 1 | 1 1 1 1 | 8 1 | (-) 663 | -0.011369 |
| 5 3 3 1 | 2 1 1 1 | 9 1 | (-) 664 | 0.003716 |
| 5 3 3 1 | 4 1 1 1 | 11 1 | (-) 666 | -0.005594 |
| 5 3 3 1 | 5 1 1 1 | 12 1 | (-) 667 | -0.003455 |
| 5 3 3 1 | 4 1 1 2 | 11 3 | (+) 696 | -0.003711 |
| 5 3 3 1 | 6 1 1 2 | 13 3 | (-) 698 | -0.004086 |
| 3 3 5 1 | 2 1 1 2 | 15 3 | (-) 700 | -0.003687 |
| 3 3 5 1 | 1 2 1 2 | 14 4 | (-) 714 | 0.003048 |
| 7 1 1 3 | 1 1 1 1 | 1 6 | (-) 731 | 0.003136 |
| 7 1 1 3 | 3 2 2 1 | 6 7 | (-) 751 | -0.005615 |
| 7 1 1 3 | 3 3 1 1 | 3 8 | (+) 763 | 0.005940 |
| 7 1 1 3 | 1 3 2 1 | 4 8 | (-) 764 | -0.004684 |
| 7 1 1 3 | 2 4 1 1 | 2 9 | (-) 777 | -0.003243 |
| 7 1 1 3 | 3 5 2 1 | 6 10 | (-) 796 | 0.010871 |
| 8 1 2 3 | 1 1 1 1 | 7 6 | (-) 737 | -0.003380 |
| 5 1 3 3 | 4 1 1 1 | 11 6 | (-) 741 | -0.004138 |
| 5 1 3 3 | 5 2 1 1 | 12 7 | (+) 757 | 0.003586 |
| 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.013459 |
| 5 1 3 3 | 6 2 1 1 | 13 7 | (+) 758 | -0.003532 |
| 5 1 3 3 | 6 2 1 1 | 13 7 | (-) 758 | -0.004508 |
| 5 1 3 3 | 3 3 1 1 | 10 8 | (+) 770 | 0.003941 |
| 5 1 3 3 | 3 3 1 1 | 10 8 | (-) 770 | -0.006215 |
| 5 1 3 3 | 4 3 1 1 | 11 8 | (+) 771 | 0.002954 |
| 5 1 3 3 | 1 4 1 1 | 8 9 | (-) 783 | -0.005277 |
| 3 1 5 3 | 1 4 1 1 | 14 9 | (-) 789 | 0.003068 |
| 3 1 5 3 | 2 4 1 1 | 15 9 | (-) 790 | 0.003802 |
| 5 7 3 5 | 6 3 1 1 | 13 13 | (-) 848 | 0.005076 |
| 6 4 3 1 | 1 1 1 2 | 6 2 | (+) 865 | -0.004784 |
| 6 4 3 1 | 1 1 1 2 | 6 2 | (-) 865 | -0.006641 |
| 6 4 3 1 | 2 1 1 2 | 7 2 | (+) 866 | -0.003144 |
| 6 4 3 1 | 2 1 1 2 | 7 2 | (-) 866 | -0.004195 |
| 8 3 1 2 | 1 1 1 1 | 1 3 | (-) 869 | 0.004270 |
| 7 3 2 2 | 1 1 1 1 | 3 3 | (+) 871 | -0.004205 |
| 7 3 2 2 | 1 1 1 1 | 3 3 | (-) 871 | -0.006991 |
| 6 3 3 2 | 3 1 1 1 | 8 3 | (-) 876 | 0.003555 |
| 4 3 5 2 | 1 2 1 1 | 9 4 | (+) 886 | 0.004784 |
| 4 3 5 2 | 1 2 1 1 | 9 4 | (-) 886 | 0.006641 |
| 8 2 1 3 | 1 1 1 1 | 1 5 | (+) 887 | 0.003144 |
| 8 2 1 3 | 1 1 1 1 | 1 5 | (-) 887 | 0.004195 |
| 8 2 1 3 | 1 1 2 1 | 2 5 | (+) 888 | -0.006860 |
| 8 2 1 3 | 1 1 2 1 | 2 5 | (-) 888 | -0.004270 |
| 7 2 2 3 | 1 1 1 1 | 3 5 | (+) 889 | 0.004189 |
| 6 2 3 3 | 1 1 1 1 | 6 5 | (+) 892 | 0.004205 |
| 6 2 3 3 | 1 1 1 1 | 6 5 | (-) 892 | 0.006991 |
| 4 2 5 3 | 1 1 1 1 | 9 5 | (+) 895 | 0.003023 |
| 4 2 5 3 | 1 1 1 1 | 9 5 | (-) 895 | -0.003555 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9888
Printed all single excitations greater than 0.199456
Printed all double excitations greater than 0.002947
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.318339
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.318427 8.664843
Converged root to diff. -0.000088 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -108.952213031441360
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6648 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4850 %
Double Excitation Contribution (+/-): 0.1297 % / 0.3853 %
||T1||/||T2|| : 13.8982
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 | | 0.695304 |
| 7 3 | 1 1 | 16 | | 0.695304 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 5 1 2 1 | 11 1 | (-) 11 | -0.003334 |
| 5 1 1 1 | 5 3 1 1 | 5 3 | (-) 51 | -0.003764 |
| 5 1 1 1 | 1 3 2 1 | 7 3 | (-) 53 | -0.003764 |
| 6 1 2 1 | 1 1 1 1 | 13 1 | (-) 13 | -0.003334 |
| 6 1 2 1 | 1 2 1 2 | 13 7 | (-) 151 | 0.005339 |
| 6 1 2 1 | 2 2 1 2 | 14 7 | (-) 152 | -0.005449 |
| 6 1 2 1 | 3 2 1 2 | 15 7 | (-) 153 | 0.005339 |
| 7 1 3 1 | 1 2 1 2 | 16 7 | (-) 154 | -0.005449 |
| 5 2 1 2 | 5 1 2 1 | 11 11 | (+) 241 | -0.003927 |
| 5 2 1 2 | 1 2 1 1 | 1 12 | (-) 254 | -0.002916 |
| 5 2 1 2 | 3 2 1 1 | 3 12 | (-) 256 | 0.003009 |
| 6 2 2 2 | 1 1 1 1 | 13 11 | (+) 243 | 0.003241 |
| 6 2 2 2 | 1 2 1 1 | 13 12 | (+) 266 | -0.003118 |
| 6 2 2 2 | 1 2 1 1 | 13 12 | (-) 266 | 0.003247 |
| 6 2 2 2 | 2 2 1 1 | 14 12 | (+) 267 | 0.005591 |
| 6 2 2 2 | 2 2 1 1 | 14 12 | (-) 267 | -0.008202 |
| 7 2 3 2 | 1 1 1 1 | 16 11 | (-) 246 | -0.005101 |
| 1 2 5 2 | 3 1 1 1 | 21 11 | (-) 251 | 0.010704 |
| 1 2 5 2 | 5 1 1 1 | 23 11 | (-) 253 | 0.008578 |
| 1 2 5 2 | 4 2 1 1 | 22 12 | (-) 275 | -0.006270 |
| 1 2 5 2 | 5 2 1 1 | 23 12 | (-) 276 | 0.003707 |
| 5 3 1 3 | 1 1 1 1 | 1 13 | (-) 277 | -0.003445 |
| 5 3 1 3 | 2 2 1 1 | 2 14 | (+) 301 | -0.003927 |
| 5 3 1 3 | 4 2 1 1 | 4 14 | (+) 303 | -0.003241 |
| 5 3 1 3 | 1 2 2 1 | 7 14 | (-) 306 | -0.005101 |
| 5 3 1 3 | 6 2 2 1 | 12 14 | (-) 311 | 0.008578 |
| 6 3 2 3 | 1 2 1 1 | 13 14 | (+) 312 | -0.010023 |
| 6 3 2 3 | 1 2 1 1 | 13 14 | (-) 312 | -0.002916 |
| 6 3 2 3 | 2 2 1 1 | 14 14 | (-) 313 | 0.010704 |
| 7 3 3 3 | 2 2 1 1 | 17 14 | (-) 316 | 0.003009 |
| 5 5 1 5 | 4 1 1 1 | 4 15 | (+) 326 | -0.003118 |
| 5 5 1 5 | 4 1 1 1 | 4 15 | (-) 326 | 0.003247 |
| 5 5 1 5 | 5 1 1 1 | 5 15 | (+) 327 | 0.005591 |
| 5 5 1 5 | 5 1 1 1 | 5 15 | (-) 327 | -0.008202 |
| 5 5 1 5 | 3 1 2 1 | 9 15 | (+) 331 | 0.010981 |
| 5 5 1 5 | 4 1 2 1 | 10 15 | (+) 332 | -0.003175 |
| 5 5 1 5 | 1 4 1 1 | 1 18 | (-) 392 | 0.004253 |
| 5 5 1 5 | 2 4 1 1 | 2 18 | (-) 393 | -0.005321 |
| 5 5 1 5 | 3 4 1 1 | 3 18 | (-) 394 | 0.004253 |
| 6 5 2 5 | 1 1 1 1 | 13 15 | (-) 335 | -0.006270 |
| 6 5 2 5 | 2 1 1 1 | 14 15 | (-) 336 | 0.003707 |
| 6 5 2 5 | 3 1 1 1 | 15 15 | (-) 337 | -0.003445 |
| 1 5 5 5 | 5 3 1 1 | 23 17 | (-) 391 | -0.005321 |
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 461 | 0.004137 |
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 462 | 0.004647 |
| 6 2 1 1 | 3 1 1 1 | 3 1 | (-) 463 | -0.002947 |
| 6 2 1 1 | 1 1 2 1 | 4 1 | (-) 464 | -0.005530 |
| 6 2 1 1 | 2 1 2 1 | 5 1 | (-) 465 | -0.003404 |
| 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 506 | 0.007238 |
| 6 2 1 1 | 2 2 1 2 | 2 4 | (-) 507 | 0.003214 |
| 6 2 1 1 | 1 2 2 2 | 4 4 | (-) 509 | -0.007238 |
| 5 2 2 1 | 1 1 1 1 | 7 1 | (-) 467 | 0.011172 |
| 5 2 2 1 | 2 1 1 1 | 8 1 | (-) 468 | 0.003668 |
| 5 2 2 1 | 4 1 1 1 | 10 1 | (-) 470 | -0.011172 |
| 5 2 2 1 | 5 1 1 1 | 11 1 | (-) 471 | -0.005903 |
| 5 2 2 1 | 6 1 1 1 | 12 1 | (-) 472 | -0.003296 |
| 5 2 2 1 | 5 1 1 2 | 11 3 | (+) 501 | -0.003402 |
| 8 2 3 1 | 1 1 1 2 | 13 3 | (-) 503 | -0.004022 |
| 8 2 3 1 | 1 2 1 2 | 13 4 | (-) 518 | 0.003075 |
| 2 2 5 1 | 1 1 1 2 | 14 3 | (-) 504 | -0.003818 |
| 2 2 5 1 | 2 1 1 2 | 15 3 | (-) 505 | 0.004052 |
| 6 1 1 2 | 1 2 1 1 | 1 6 | (-) 536 | 0.003198 |
| 6 1 1 2 | 2 3 2 1 | 5 7 | (+) 555 | 0.006108 |
| 6 1 1 2 | 1 5 1 1 | 1 9 | (-) 581 | -0.003218 |
| 5 1 2 2 | 6 3 1 1 | 12 7 | (+) 562 | 0.004390 |
| 5 1 2 2 | 6 3 1 1 | 12 7 | (-) 562 | -0.005945 |
| 5 1 2 2 | 4 4 1 1 | 10 8 | (-) 575 | -0.005138 |
| 5 1 2 2 | 2 5 1 1 | 8 9 | (-) 588 | -0.011086 |
| 8 1 3 2 | 1 3 1 1 | 13 7 | (+) 563 | 0.003216 |
| 2 1 5 2 | 1 2 1 1 | 14 6 | (+) 549 | 0.003037 |
| 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | -0.012936 |
| 2 1 5 2 | 2 2 1 1 | 15 6 | (+) 550 | -0.003516 |
| 2 1 5 2 | 2 2 1 1 | 15 6 | (-) 550 | -0.004451 |
| 6 6 1 5 | 2 2 1 1 | 2 12 | (-) 627 | 0.011086 |
| 5 6 2 5 | 4 1 1 1 | 10 11 | (-) 620 | 0.003218 |
| 8 6 3 5 | 1 1 1 1 | 13 11 | (+) 623 | 0.008049 |
| 8 6 3 5 | 1 3 1 1 | 13 13 | (-) 653 | 0.005157 |
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 656 | 0.004137 |
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 657 | 0.004647 |
| 7 3 1 1 | 3 1 1 1 | 3 1 | (-) 658 | -0.002947 |
| 7 3 1 1 | 1 1 2 1 | 4 1 | (-) 659 | -0.005530 |
| 7 3 1 1 | 2 1 2 1 | 5 1 | (-) 660 | -0.011172 |
| 7 3 1 1 | 3 1 2 1 | 6 1 | (-) 661 | -0.003404 |
| 7 3 1 1 | 1 2 1 2 | 1 4 | (-) 701 | 0.004052 |
| 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 702 | -0.007238 |
| 7 3 1 1 | 3 2 1 2 | 3 4 | (-) 703 | 0.003214 |
| 5 3 3 1 | 1 1 1 1 | 8 1 | (-) 663 | -0.011172 |
| 5 3 3 1 | 2 1 1 1 | 9 1 | (-) 664 | 0.003668 |
| 5 3 3 1 | 4 1 1 1 | 11 1 | (-) 666 | -0.005903 |
| 5 3 3 1 | 5 1 1 1 | 12 1 | (-) 667 | -0.003296 |
| 5 3 3 1 | 4 1 1 2 | 11 3 | (+) 696 | -0.003402 |
| 5 3 3 1 | 6 1 1 2 | 13 3 | (-) 698 | -0.004022 |
| 3 3 5 1 | 1 1 1 2 | 14 3 | (-) 699 | -0.007238 |
| 3 3 5 1 | 2 1 1 2 | 15 3 | (-) 700 | -0.003818 |
| 3 3 5 1 | 1 2 1 2 | 14 4 | (-) 714 | 0.003075 |
| 7 1 1 3 | 1 1 1 1 | 1 6 | (-) 731 | 0.003198 |
| 7 1 1 3 | 3 3 1 1 | 3 8 | (+) 763 | 0.006108 |
| 7 1 1 3 | 3 5 2 1 | 6 10 | (-) 796 | 0.011086 |
| 8 1 2 3 | 1 1 1 1 | 7 6 | (-) 737 | 0.003218 |
| 5 1 3 3 | 5 2 1 1 | 12 7 | (+) 757 | 0.003037 |
| 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.012936 |
| 5 1 3 3 | 6 2 1 1 | 13 7 | (+) 758 | -0.003516 |
| 5 1 3 3 | 6 2 1 1 | 13 7 | (-) 758 | -0.004451 |
| 5 1 3 3 | 3 3 1 1 | 10 8 | (+) 770 | 0.004390 |
| 5 1 3 3 | 3 3 1 1 | 10 8 | (-) 770 | -0.005945 |
| 5 1 3 3 | 4 3 1 1 | 11 8 | (+) 771 | 0.003216 |
| 5 1 3 3 | 1 4 1 1 | 8 9 | (-) 783 | -0.005138 |
| 3 1 5 3 | 1 1 1 1 | 14 6 | (-) 744 | 0.011086 |
| 3 1 5 3 | 1 4 1 1 | 14 9 | (-) 789 | 0.003218 |
| 3 1 5 3 | 2 4 1 1 | 15 9 | (+) 790 | -0.008049 |
| 5 7 3 5 | 6 3 1 1 | 13 13 | (-) 848 | 0.005157 |
| 6 4 3 1 | 1 1 1 2 | 6 2 | (+) 865 | -0.003241 |
| 4 3 5 2 | 1 2 1 1 | 9 4 | (+) 886 | -0.003241 |
| 8 2 1 3 | 1 2 1 1 | 1 6 | (+) 896 | 0.003175 |
| 7 2 2 3 | 1 1 1 1 | 3 5 | (+) 889 | 0.010023 |
| 4 2 5 3 | 1 1 1 1 | 9 5 | (+) 895 | -0.010981 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.199484
Printed all double excitations greater than 0.002871
*******************************************************************************
--------------------------
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= 0.960779
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3733495502 10.1593580543
2 0.8765423485 23.8519306217
3 0.9028488819 24.5677678090
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -108.897290615463518
@@ 6 2 -108.394097817118848
@@ 6 3 -108.367791283730398
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.1594 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8223 %
Double Excitation Contribution : 7.1777 %
||T1||/||T2|| : 3.5961
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 | | 0.955060 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 4 1 2 1 | 10 5 | 102 | 0.057932 |
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.173709 |
| 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.110100 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.064707 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9808
Printed all single excitations greater than 0.192689
Printed all double excitations greater than 0.053583
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.8519 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 58.9542 %
Double Excitation Contribution : 41.0458 %
||T1||/||T2|| : 1.1985
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 | | 0.666583 |
| 6 1 | 1 1 | 1 | | 0.344473 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.489165 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.325701 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9531
Printed all single excitations greater than 0.153563
Printed all double excitations greater than 0.128134
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.5678 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 57.0416 %
Double Excitation Contribution : 42.9584 %
||T1||/||T2|| : 1.1523
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 | | -0.689331 |
| 6 1 | 1 1 | 1 | | 0.280166 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.373554 |
| 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.159962 |
| 8 4 1 2 | 1 1 1 1 | 1 5 | 741 | -0.203777 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.417370 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9667
Printed all single excitations greater than 0.151052
Printed all double excitations greater than 0.131085
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.902849
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.373437 10.161732
2 0.877435 23.876218
3 0.903820 24.594204
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.903820
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.373436 10.161704
2 0.877420 23.875825
3 0.903805 24.593773
Converged root to diff. 0.000016 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -108.366835598604396
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.1617 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8578 %
Double Excitation Contribution : 7.1422 %
||T1||/||T2|| : 3.6057
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 | | 0.955247 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 4 1 2 1 | 10 5 | 102 | 0.057864 |
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.173184 |
| 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.109732 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.064511 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9808
Printed all single excitations greater than 0.192725
Printed all double excitations greater than 0.053450
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.8758 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 60.6192 %
Double Excitation Contribution : 39.3808 %
||T1||/||T2|| : 1.2407
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 | | 0.682139 |
| 6 1 | 1 1 | 1 | | 0.338924 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.478884 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.315529 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9535
Printed all single excitations greater than 0.155717
Printed all double excitations greater than 0.125508
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.5938 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 55.6758 %
Double Excitation Contribution : 44.3242 %
||T1||/||T2|| : 1.1208
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 | | -0.674814 |
| 6 1 | 1 1 | 1 | | 0.289931 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.385095 |
| 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.161976 |
| 8 4 1 2 | 1 1 1 1 | 1 5 | 741 | -0.200869 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.423988 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9665
Printed all single excitations greater than 0.149232
Printed all double excitations greater than 0.133153
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= 0.877420
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.373475 10.162785
2 0.877800 23.886162
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= 0.877800
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.373475 10.162773
2 0.877795 23.886017
Converged root to diff. 0.000005 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -108.392845152502716
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.1628 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8732 %
Double Excitation Contribution : 7.1268 %
||T1||/||T2|| : 3.6099
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 | | 0.955328 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 4 1 2 1 | 10 5 | 102 | 0.057845 |
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.172956 |
| 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.109562 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.064432 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9809
Printed all single excitations greater than 0.192741
Printed all double excitations greater than 0.053392
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.8860 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 61.3433 %
Double Excitation Contribution : 38.6567 %
||T1||/||T2|| : 1.2597
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 | | 0.688868 |
| 6 1 | 1 1 | 1 | | 0.336351 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.474279 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.311105 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9536
Printed all single excitations greater than 0.156644
Printed all double excitations greater than 0.124349
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.373475
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.374213 10.182858
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.374213
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.374212 10.182837
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -108.896427777047634
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.1828 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.1141 %
Double Excitation Contribution : 6.8859 %
||T1||/||T2|| : 3.6773
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 | | 0.956603 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 4 1 2 1 | 10 5 | 102 | 0.057430 |
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.169379 |
| 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.106978 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.063129 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9811
Printed all single excitations greater than 0.192991
Printed all double excitations greater than 0.052482
*******************************************************************************
--------------------------
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= 0.911529
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3194195924 8.6918492523
2 0.8277922297 22.5253724072
3 0.8577439332 23.3403997204
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -108.951220573256862
@@ 6 2 -108.442847935976090
@@ 6 3 -108.412896232421602
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6918 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5660 %
Double Excitation Contribution (+/-): 0.2721 % / 1.1620 %
||T1||/||T2|| : 8.2905
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 | | 0.983151 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | 0.035520 |
| 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.062880 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.034344 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | -0.028071 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9868
Printed all single excitations greater than 0.198561
Printed all double excitations greater than 0.023950
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.5254 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 19.1822 %
Double Excitation Contribution (+/-): 15.3631 % / 65.4547 %
||T1||/||T2|| : 0.4872
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 | | 0.371684 |
| 6 1 | 1 1 | 1 | | 0.189062 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | -0.525490 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.380784 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | -0.578224 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9640
Printed all single excitations greater than 0.087595
Printed all double excitations greater than 0.179797
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.3404 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8427 %
Double Excitation Contribution (+/-): 0.3063 % / 4.8510 %
||T1||/||T2|| : 4.2884
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 | | 0.935749 |
| 6 1 | 1 1 | 1 | | -0.200544 |
+-----------------------------------------------------------------------------+
| 8 4 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.145374 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | 0.121029 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.194774
Printed all double excitations greater than 0.045419
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.857744
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.319516 8.694474
2 0.829275 22.565710
3 0.858141 23.351198
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.858141
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.319516 8.694471
2 0.829265 22.565440
3 0.858139 23.351154
Converged root to diff. 0.000002 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -108.412501016396803
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6945 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5708 %
Double Excitation Contribution (+/-): 0.2712 % / 1.1580 %
||T1||/||T2|| : 8.3047
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 | | 0.983175 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | 0.035456 |
| 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.062721 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.034258 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | -0.027983 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9868
Printed all single excitations greater than 0.198566
Printed all double excitations greater than 0.023910
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.5654 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 20.0437 %
Double Excitation Contribution (+/-): 15.1336 % / 64.8228 %
||T1||/||T2|| : 0.5007
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 | | 0.383454 |
| 6 1 | 1 1 | 1 | | 0.188084 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | -0.523016 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.377859 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | -0.575385 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9643
Printed all single excitations greater than 0.089540
Printed all double excitations greater than 0.178837
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.3512 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8677 %
Double Excitation Contribution (+/-): 0.3175 % / 4.8147 %
||T1||/||T2|| : 4.2994
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 | | 0.935610 |
| 6 1 | 1 1 | 1 | | -0.201757 |
+-----------------------------------------------------------------------------+
| 8 4 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.143629 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | 0.122711 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.194800
Printed all double excitations greater than 0.045309
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= 0.829265
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.319564 8.695783
2 0.830030 22.586264
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= 0.830030
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.319564 8.695776
2 0.830013 22.585797
Converged root to diff. 0.000017 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -108.440627365183801
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6958 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5729 %
Double Excitation Contribution (+/-): 0.2709 % / 1.1562 %
||T1||/||T2|| : 8.3108
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 | | 0.983185 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | 0.035428 |
| 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.062654 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.034230 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | -0.027941 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9868
Printed all single excitations greater than 0.198568
Printed all double excitations greater than 0.023893
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.5858 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 20.5232 %
Double Excitation Contribution (+/-): 15.0025 % / 64.4743 %
||T1||/||T2|| : 0.5082
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 | | 0.389916 |
| 6 1 | 1 1 | 1 | | 0.187453 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | -0.521686 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.376177 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | -0.573786 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9644
Printed all single excitations greater than 0.090605
Printed all double excitations greater than 0.178300
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.319564
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.320385 8.718129
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.320385
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.320385 8.718121
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -108.950255087778444
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.7181 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6109 %
Double Excitation Contribution (+/-): 0.2640 % / 1.1251 %
||T1||/||T2|| : 8.4254
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 | | 0.983377 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | 0.034914 |
| 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.061374 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.033498 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | -0.027264 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9869
Printed all single excitations greater than 0.198606
Printed all double excitations greater than 0.023572
*******************************************************************************
--------------------------
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= 0.960779
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3733495502 10.1593580543
2 0.8765423485 23.8519306217
3 0.9028488819 24.5677678090
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -108.897290615463518
@@ 7 2 -108.394097817118848
@@ 7 3 -108.367791283730398
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.1594 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8223 %
Double Excitation Contribution : 7.1777 %
||T1||/||T2|| : 3.5961
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 | | 0.955060 |
+-----------------------------------------------------------------------------+
| 5 4 1 2 | 4 1 2 1 | 10 5 | 102 | 0.057932 |
| 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.110100 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.173709 |
| 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.064707 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9808
Printed all single excitations greater than 0.192689
Printed all double excitations greater than 0.053583
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.8519 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 58.9542 %
Double Excitation Contribution : 41.0458 %
||T1||/||T2|| : 1.1985
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 | | 0.666583 |
| 7 1 | 1 1 | 1 | | 0.344473 |
+-----------------------------------------------------------------------------+
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.489165 |
| 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.325701 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9531
Printed all single excitations greater than 0.153563
Printed all double excitations greater than 0.128134
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.5678 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 57.0416 %
Double Excitation Contribution : 42.9584 %
||T1||/||T2|| : 1.1523
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 | | -0.689331 |
| 7 1 | 1 1 | 1 | | 0.280166 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.159962 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.373554 |
| 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.417370 |
| 7 1 2 2 | 2 5 1 1 | 4 9 | 780 | -0.203777 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9667
Printed all single excitations greater than 0.151052
Printed all double excitations greater than 0.131085
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.902849
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.373437 10.161732
2 0.877435 23.876218
3 0.903820 24.594204
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.903820
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.373436 10.161704
2 0.877420 23.875825
3 0.903805 24.593773
Converged root to diff. 0.000016 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -108.366835598604396
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.1617 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8578 %
Double Excitation Contribution : 7.1422 %
||T1||/||T2|| : 3.6057
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 | | 0.955247 |
+-----------------------------------------------------------------------------+
| 5 4 1 2 | 4 1 2 1 | 10 5 | 102 | 0.057864 |
| 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.109732 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.173184 |
| 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.064511 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9808
Printed all single excitations greater than 0.192725
Printed all double excitations greater than 0.053450
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.8758 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 60.6192 %
Double Excitation Contribution : 39.3808 %
||T1||/||T2|| : 1.2407
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 | | 0.682139 |
| 7 1 | 1 1 | 1 | | 0.338924 |
+-----------------------------------------------------------------------------+
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.478884 |
| 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.315529 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9535
Printed all single excitations greater than 0.155717
Printed all double excitations greater than 0.125508
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.5938 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 55.6758 %
Double Excitation Contribution : 44.3242 %
||T1||/||T2|| : 1.1208
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 | | -0.674814 |
| 7 1 | 1 1 | 1 | | 0.289931 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.161976 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.385095 |
| 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.423988 |
| 7 1 2 2 | 2 5 1 1 | 4 9 | 780 | -0.200869 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9665
Printed all single excitations greater than 0.149232
Printed all double excitations greater than 0.133153
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= 0.877420
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.373475 10.162785
2 0.877800 23.886162
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= 0.877800
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.373475 10.162773
2 0.877795 23.886017
Converged root to diff. 0.000005 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -108.392845152502716
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.1628 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8732 %
Double Excitation Contribution : 7.1268 %
||T1||/||T2|| : 3.6099
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 | | 0.955328 |
+-----------------------------------------------------------------------------+
| 5 4 1 2 | 4 1 2 1 | 10 5 | 102 | 0.057845 |
| 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.109562 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.172956 |
| 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.064432 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9809
Printed all single excitations greater than 0.192741
Printed all double excitations greater than 0.053392
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.8860 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 61.3433 %
Double Excitation Contribution : 38.6567 %
||T1||/||T2|| : 1.2597
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 | | 0.688868 |
| 7 1 | 1 1 | 1 | | 0.336351 |
+-----------------------------------------------------------------------------+
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.474279 |
| 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.311105 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9536
Printed all single excitations greater than 0.156644
Printed all double excitations greater than 0.124349
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.373475
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.374213 10.182858
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.374213
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.374212 10.182837
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -108.896427777047634
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.1828 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.1141 %
Double Excitation Contribution : 6.8859 %
||T1||/||T2|| : 3.6773
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 | | 0.956603 |
+-----------------------------------------------------------------------------+
| 5 4 1 2 | 4 1 2 1 | 10 5 | 102 | 0.057430 |
| 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.106978 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.169379 |
| 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.063129 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9811
Printed all single excitations greater than 0.192991
Printed all double excitations greater than 0.052482
*******************************************************************************
--------------------------
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= 0.911529
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3194195924 8.6918492523
2 0.8277922297 22.5253724072
3 0.8577439332 23.3403997204
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -108.951220573256862
@@ 7 2 -108.442847935976090
@@ 7 3 -108.412896232421602
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6918 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5660 %
Double Excitation Contribution (+/-): 0.2721 % / 1.1620 %
||T1||/||T2|| : 8.2905
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 | | 0.983151 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.034344 |
| 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.062880 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | 0.035520 |
| 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.028071 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9868
Printed all single excitations greater than 0.198561
Printed all double excitations greater than 0.023950
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.5254 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 19.1822 %
Double Excitation Contribution (+/-): 15.3631 % / 65.4547 %
||T1||/||T2|| : 0.4872
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 | | 0.371684 |
| 7 1 | 1 1 | 1 | | 0.189062 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.380784 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | -0.525490 |
| 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.578224 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9640
Printed all single excitations greater than 0.087595
Printed all double excitations greater than 0.179797
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.3404 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8427 %
Double Excitation Contribution (+/-): 0.3063 % / 4.8510 %
||T1||/||T2|| : 4.2884
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 | | 0.935749 |
| 7 1 | 1 1 | 1 | | -0.200544 |
+-----------------------------------------------------------------------------+
| 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | 0.121029 |
| 7 1 2 2 | 2 5 1 1 | 4 9 | (-) 780 | -0.145374 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.194774
Printed all double excitations greater than 0.045419
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.857744
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.319516 8.694474
2 0.829275 22.565710
3 0.858141 23.351198
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.858141
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.319516 8.694471
2 0.829265 22.565440
3 0.858139 23.351154
Converged root to diff. 0.000002 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -108.412501016396803
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6945 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5708 %
Double Excitation Contribution (+/-): 0.2712 % / 1.1580 %
||T1||/||T2|| : 8.3047
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 | | 0.983175 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.034258 |
| 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.062721 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | 0.035456 |
| 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.027983 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9868
Printed all single excitations greater than 0.198566
Printed all double excitations greater than 0.023910
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.5654 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 20.0437 %
Double Excitation Contribution (+/-): 15.1336 % / 64.8228 %
||T1||/||T2|| : 0.5007
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 | | 0.383454 |
| 7 1 | 1 1 | 1 | | 0.188084 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.377859 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | -0.523016 |
| 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.575385 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9643
Printed all single excitations greater than 0.089540
Printed all double excitations greater than 0.178837
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.3512 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8677 %
Double Excitation Contribution (+/-): 0.3175 % / 4.8147 %
||T1||/||T2|| : 4.2994
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 | | 0.935610 |
| 7 1 | 1 1 | 1 | | -0.201757 |
+-----------------------------------------------------------------------------+
| 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | 0.122711 |
| 7 1 2 2 | 2 5 1 1 | 4 9 | (-) 780 | -0.143629 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.194800
Printed all double excitations greater than 0.045309
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= 0.829265
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.319564 8.695783
2 0.830030 22.586264
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= 0.830030
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.319564 8.695776
2 0.830013 22.585797
Converged root to diff. 0.000017 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -108.440627365183801
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6958 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5729 %
Double Excitation Contribution (+/-): 0.2709 % / 1.1562 %
||T1||/||T2|| : 8.3108
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 | | 0.983185 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.034230 |
| 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.062654 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | 0.035428 |
| 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.027941 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9868
Printed all single excitations greater than 0.198568
Printed all double excitations greater than 0.023893
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.5858 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 20.5232 %
Double Excitation Contribution (+/-): 15.0025 % / 64.4743 %
||T1||/||T2|| : 0.5082
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 | | 0.389916 |
| 7 1 | 1 1 | 1 | | 0.187453 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.376177 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | -0.521686 |
| 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.573786 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9644
Printed all single excitations greater than 0.090605
Printed all double excitations greater than 0.178300
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.319564
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.320385 8.718129
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.320385
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.320385 8.718121
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -108.950255087778444
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.7181 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6109 %
Double Excitation Contribution (+/-): 0.2640 % / 1.1251 %
||T1||/||T2|| : 8.4254
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 | | 0.983377 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.033498 |
| 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.061374 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | 0.034914 |
| 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.027264 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9869
Printed all single excitations greater than 0.198606
Printed all double excitations greater than 0.023572
*******************************************************************************
--------------------------
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= 1.064844
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4048759661 11.0172354697
2 0.4179507725 11.3730190522
3 0.9616932679 26.1690050057
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -108.865764199577313
@@ 8 2 -108.852689393101841
@@ 8 3 -108.308946897704047
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.0172 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9793 %
Double Excitation Contribution : 2.0207 %
||T1||/||T2|| : 6.9634
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 | | 0.694416 |
| 7 2 | 1 1 | 3 | | -0.694416 |
+-----------------------------------------------------------------------------+
| 7 4 3 1 | 2 1 1 1 | 17 1 | 17 | 0.007323 |
| 1 4 5 1 | 1 1 1 1 | 19 1 | 19 | -0.007323 |
| 5 3 1 2 | 6 1 1 1 | 6 3 | 52 | -0.009692 |
| 5 3 1 2 | 1 1 2 1 | 7 3 | 53 | 0.010418 |
| 5 3 1 2 | 2 1 2 1 | 8 3 | 54 | 0.009692 |
| 5 3 1 2 | 3 1 2 1 | 9 3 | 55 | -0.010418 |
| 7 3 3 2 | 1 2 1 1 | 16 4 | 85 | 0.012848 |
| 7 3 3 2 | 2 2 1 1 | 17 4 | 86 | 0.008463 |
| 7 3 3 2 | 3 2 1 1 | 18 4 | 87 | -0.017059 |
| 1 3 5 2 | 1 2 1 1 | 19 4 | 88 | 0.014588 |
| 1 3 5 2 | 2 2 1 1 | 20 4 | 89 | 0.013018 |
| 1 3 5 2 | 3 2 1 1 | 21 4 | 90 | -0.021025 |
| 1 3 5 2 | 4 2 1 1 | 22 4 | 91 | 0.014098 |
| 5 2 1 3 | 2 1 1 1 | 2 5 | 94 | -0.015380 |
| 5 2 1 3 | 3 1 1 1 | 3 5 | 95 | 0.006440 |
| 5 2 1 3 | 4 1 1 1 | 4 5 | 96 | 0.013841 |
| 5 2 1 3 | 5 1 1 1 | 5 5 | 97 | -0.007567 |
| 5 2 1 3 | 1 2 1 1 | 1 6 | 116 | 0.007567 |
| 5 2 1 3 | 2 2 1 1 | 2 6 | 117 | 0.015380 |
| 5 2 1 3 | 3 2 1 1 | 3 6 | 118 | -0.006440 |
| 6 2 2 3 | 2 1 1 1 | 14 5 | 106 | -0.012848 |
| 6 2 2 3 | 3 1 1 1 | 15 5 | 107 | -0.008463 |
| 7 2 3 3 | 1 1 1 1 | 16 5 | 108 | -0.013018 |
| 7 2 3 3 | 2 1 1 1 | 17 5 | 109 | 0.021025 |
| 7 2 3 3 | 3 1 1 1 | 18 5 | 110 | 0.017059 |
| 1 2 5 3 | 1 1 1 1 | 19 5 | 111 | -0.014588 |
| 1 2 5 3 | 2 1 1 1 | 20 5 | 112 | -0.014098 |
| 1 2 5 3 | 5 1 1 1 | 23 5 | 115 | -0.013841 |
| 1 2 5 3 | 3 2 1 1 | 21 6 | 136 | 0.009722 |
| 1 2 5 3 | 4 2 1 1 | 22 6 | 137 | -0.007800 |
| 1 2 5 3 | 5 2 1 1 | 23 6 | 138 | -0.009722 |
| 5 8 1 5 | 1 1 1 1 | 1 7 | 139 | 0.007800 |
| 6 3 1 1 | 1 1 1 1 | 1 1 | 162 | -0.008372 |
| 6 3 1 1 | 2 1 1 1 | 2 1 | 163 | -0.009651 |
| 6 3 1 1 | 3 1 1 1 | 3 1 | 164 | 0.006208 |
| 6 3 1 1 | 1 1 2 1 | 4 1 | 165 | 0.010689 |
| 6 3 1 1 | 2 1 2 1 | 5 1 | 166 | 0.022118 |
| 6 3 1 1 | 3 1 2 1 | 6 1 | 167 | 0.006419 |
| 6 3 1 1 | 2 2 1 2 | 2 4 | 208 | 0.014280 |
| 5 3 2 1 | 2 1 1 1 | 8 1 | 169 | 0.022118 |
| 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | 0.011019 |
| 5 3 2 1 | 6 1 1 1 | 12 1 | 173 | 0.007123 |
| 8 3 3 1 | 1 1 1 2 | 13 3 | 204 | 0.008246 |
| 2 3 5 1 | 1 1 1 2 | 14 3 | 205 | 0.014280 |
| 2 3 5 1 | 2 1 1 2 | 15 3 | 206 | 0.005839 |
| 6 1 1 3 | 1 1 1 1 | 1 6 | 237 | -0.006550 |
| 6 1 1 3 | 1 2 2 1 | 4 7 | 255 | -0.005866 |
| 6 1 1 3 | 3 2 2 1 | 6 7 | 257 | -0.009451 |
| 6 1 1 3 | 1 3 2 1 | 4 8 | 270 | -0.006407 |
| 6 1 1 3 | 1 4 1 1 | 1 9 | 282 | 0.006458 |
| 6 1 1 3 | 3 4 2 1 | 6 9 | 287 | -0.005686 |
| 5 1 2 3 | 2 1 1 1 | 8 6 | 244 | -0.011227 |
| 5 1 2 3 | 5 1 1 1 | 11 6 | 247 | -0.011227 |
| 5 1 2 3 | 3 2 1 1 | 9 7 | 260 | -0.009451 |
| 5 1 2 3 | 1 3 1 1 | 7 8 | 273 | -0.006407 |
| 5 1 2 3 | 2 4 1 1 | 8 9 | 289 | 0.022279 |
| 6 7 1 5 | 2 2 1 1 | 2 12 | 328 | -0.022279 |
| 5 7 2 5 | 4 1 1 1 | 10 11 | 321 | -0.006458 |
| 8 7 3 5 | 1 3 1 1 | 13 13 | 354 | -0.010677 |
| 2 7 5 5 | 2 1 1 1 | 15 11 | 326 | 0.005686 |
| 7 2 1 1 | 1 1 1 1 | 1 1 | 357 | 0.008372 |
| 7 2 1 1 | 2 1 1 1 | 2 1 | 358 | 0.009651 |
| 7 2 1 1 | 3 1 1 1 | 3 1 | 359 | -0.006208 |
| 7 2 1 1 | 1 1 2 1 | 4 1 | 360 | -0.010689 |
| 7 2 1 1 | 2 1 2 1 | 5 1 | 361 | -0.006419 |
| 7 2 1 1 | 1 2 1 2 | 1 4 | 402 | 0.014280 |
| 7 2 1 1 | 1 2 2 2 | 4 4 | 405 | -0.014280 |
| 8 2 2 1 | 1 1 1 1 | 7 1 | 363 | 0.022118 |
| 5 2 3 1 | 3 1 1 1 | 10 1 | 366 | -0.022118 |
| 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | -0.011019 |
| 5 2 3 1 | 5 1 1 1 | 12 1 | 368 | -0.007123 |
| 5 2 3 1 | 6 1 1 2 | 13 3 | 399 | -0.008246 |
| 3 2 5 1 | 1 1 1 2 | 14 3 | 400 | -0.005839 |
| 7 1 1 2 | 1 2 1 1 | 1 6 | 432 | 0.006550 |
| 7 1 1 2 | 2 4 1 1 | 2 8 | 463 | 0.005866 |
| 7 1 1 2 | 3 4 2 1 | 6 8 | 467 | -0.009451 |
| 7 1 1 2 | 1 5 2 1 | 4 9 | 480 | -0.006407 |
| 8 1 2 2 | 1 2 1 1 | 7 6 | 438 | 0.006458 |
| 8 1 2 2 | 1 5 1 1 | 7 9 | 483 | 0.006407 |
| 5 1 3 2 | 4 2 1 1 | 11 6 | 442 | -0.005686 |
| 5 1 3 2 | 1 3 1 1 | 8 7 | 454 | -0.011227 |
| 5 1 3 2 | 4 3 1 1 | 11 7 | 457 | 0.011227 |
| 5 1 3 2 | 2 4 1 1 | 9 8 | 470 | 0.009451 |
| 3 1 5 2 | 1 2 1 1 | 14 6 | 445 | 0.022279 |
| 3 1 5 2 | 1 5 1 1 | 14 9 | 490 | 0.006458 |
| 7 4 1 3 | 3 1 1 1 | 3 10 | 494 | -0.005686 |
| 7 4 1 3 | 3 1 2 1 | 6 10 | 497 | 0.022279 |
| 5 6 3 5 | 6 3 1 1 | 13 13 | 549 | 0.010677 |
| 8 1 1 1 | 1 1 1 2 | 1 6 | 597 | -0.012700 |
| 8 1 1 1 | 1 2 1 2 | 1 7 | 606 | 0.008713 |
| 8 1 1 1 | 1 2 2 2 | 2 7 | 607 | 0.007139 |
| 8 1 1 1 | 1 4 1 2 | 1 9 | 624 | -0.020782 |
| 7 1 2 1 | 1 1 1 2 | 3 6 | 599 | 0.008463 |
| 7 1 2 1 | 2 2 1 2 | 4 7 | 609 | 0.014098 |
| 7 1 2 1 | 1 3 1 2 | 3 8 | 617 | 0.006086 |
| 7 1 2 1 | 2 3 1 2 | 4 8 | 618 | -0.016037 |
| 7 1 2 1 | 1 4 1 2 | 3 9 | 626 | -0.011775 |
| 7 1 2 1 | 2 4 1 2 | 4 9 | 627 | 0.007408 |
| 7 1 2 1 | 3 4 1 2 | 5 9 | 628 | -0.007120 |
| 6 1 3 1 | 2 5 1 1 | 7 5 | 594 | 0.012848 |
| 6 1 3 1 | 2 1 1 2 | 7 6 | 603 | 0.017143 |
| 6 1 3 1 | 2 2 1 2 | 7 7 | 612 | -0.005977 |
| 6 1 3 1 | 3 3 1 2 | 8 8 | 622 | -0.019243 |
| 4 1 5 1 | 1 1 1 2 | 9 6 | 605 | 0.010706 |
| 7 2 2 2 | 2 2 1 1 | 4 12 | 654 | 0.012848 |
| 6 2 3 2 | 2 2 1 1 | 7 12 | 657 | 0.012700 |
| 4 2 5 2 | 1 2 1 1 | 9 12 | 659 | 0.008463 |
| 8 3 1 3 | 1 2 1 1 | 1 14 | 669 | 0.014098 |
| 7 3 2 3 | 2 1 1 1 | 4 13 | 663 | -0.010706 |
| 7 3 2 3 | 2 2 1 1 | 4 14 | 672 | 0.005977 |
| 6 3 3 3 | 1 1 1 1 | 6 13 | 665 | -0.017143 |
| 6 3 3 3 | 2 1 1 1 | 7 13 | 666 | -0.008713 |
| 6 3 3 3 | 3 1 1 1 | 8 13 | 667 | -0.007139 |
| 4 3 5 3 | 1 2 1 1 | 9 14 | 677 | -0.006086 |
| 8 5 1 5 | 1 1 1 1 | 1 15 | 678 | 0.016037 |
| 8 5 1 5 | 1 2 1 1 | 1 16 | 687 | -0.007408 |
| 8 5 1 5 | 1 2 2 1 | 2 16 | 688 | 0.007120 |
| 7 5 2 5 | 3 1 1 1 | 5 15 | 682 | 0.020782 |
| 6 5 3 5 | 2 1 1 1 | 7 15 | 684 | 0.019243 |
| 4 5 5 5 | 1 1 1 1 | 9 15 | 686 | 0.011775 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9910
Printed all single excitations greater than 0.197969
Printed all double excitations greater than 0.005686
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.3730 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3212 %
Double Excitation Contribution : 3.6788 %
||T1||/||T2|| : 5.1169
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 | | 0.689550 |
| 7 2 | 1 1 | 3 | | 0.689550 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | 0.078378 |
| 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | 0.047052 |
| 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | 0.078378 |
| 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | 0.047052 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9837
Printed all single excitations greater than 0.196287
Printed all double excitations greater than 0.038361
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.1690 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0291 %
Double Excitation Contribution : 99.9709 %
||T1||/||T2|| : 0.0171
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 | | 0.011760 |
| 7 2 | 1 1 | 3 | | -0.011760 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | 0.682894 |
| 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | -0.682894 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9659
Printed all single excitations greater than 0.003413
Printed all double excitations greater than 0.199971
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.961693
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.405477 11.033581
2 0.418692 11.393184
3 0.965149 26.263045
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.965149
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.405458 11.033079
2 0.418669 11.392562
3 0.965038 26.260007
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.965038
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.405459 11.033095
2 0.418670 11.392582
3 0.965041 26.260106
Converged root to diff. -0.000004 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -108.305599013428861
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.0331 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9794 %
Double Excitation Contribution : 2.0206 %
||T1||/||T2|| : 6.9636
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 | | 0.694399 |
| 7 2 | 1 1 | 3 | | -0.694399 |
+-----------------------------------------------------------------------------+
| 7 4 3 1 | 2 1 1 1 | 17 1 | 17 | 0.007328 |
| 1 4 5 1 | 1 1 1 1 | 19 1 | 19 | -0.007328 |
| 5 3 1 2 | 6 1 1 1 | 6 3 | 52 | -0.009696 |
| 5 3 1 2 | 1 1 2 1 | 7 3 | 53 | 0.010425 |
| 5 3 1 2 | 2 1 2 1 | 8 3 | 54 | 0.009696 |
| 5 3 1 2 | 3 1 2 1 | 9 3 | 55 | -0.010425 |
| 7 3 3 2 | 1 2 1 1 | 16 4 | 85 | 0.012841 |
| 7 3 3 2 | 2 2 1 1 | 17 4 | 86 | 0.008456 |
| 7 3 3 2 | 3 2 1 1 | 18 4 | 87 | -0.017108 |
| 1 3 5 2 | 1 2 1 1 | 19 4 | 88 | 0.014650 |
| 1 3 5 2 | 2 2 1 1 | 20 4 | 89 | 0.013056 |
| 1 3 5 2 | 3 2 1 1 | 21 4 | 90 | -0.021072 |
| 1 3 5 2 | 4 2 1 1 | 22 4 | 91 | 0.014089 |
| 5 2 1 3 | 2 1 1 1 | 2 5 | 94 | -0.015374 |
| 5 2 1 3 | 3 1 1 1 | 3 5 | 95 | 0.006447 |
| 5 2 1 3 | 4 1 1 1 | 4 5 | 96 | 0.013833 |
| 5 2 1 3 | 5 1 1 1 | 5 5 | 97 | -0.007570 |
| 5 2 1 3 | 1 2 1 1 | 1 6 | 116 | 0.007570 |
| 5 2 1 3 | 2 2 1 1 | 2 6 | 117 | 0.015374 |
| 5 2 1 3 | 3 2 1 1 | 3 6 | 118 | -0.006447 |
| 6 2 2 3 | 2 1 1 1 | 14 5 | 106 | -0.012841 |
| 6 2 2 3 | 3 1 1 1 | 15 5 | 107 | -0.008456 |
| 7 2 3 3 | 1 1 1 1 | 16 5 | 108 | -0.013056 |
| 7 2 3 3 | 2 1 1 1 | 17 5 | 109 | 0.021072 |
| 7 2 3 3 | 3 1 1 1 | 18 5 | 110 | 0.017108 |
| 1 2 5 3 | 1 1 1 1 | 19 5 | 111 | -0.014650 |
| 1 2 5 3 | 2 1 1 1 | 20 5 | 112 | -0.014089 |
| 1 2 5 3 | 5 1 1 1 | 23 5 | 115 | -0.013833 |
| 1 2 5 3 | 3 2 1 1 | 21 6 | 136 | 0.009731 |
| 1 2 5 3 | 4 2 1 1 | 22 6 | 137 | -0.007810 |
| 1 2 5 3 | 5 2 1 1 | 23 6 | 138 | -0.009731 |
| 5 8 1 5 | 1 1 1 1 | 1 7 | 139 | 0.007810 |
| 6 3 1 1 | 1 1 1 1 | 1 1 | 162 | -0.008370 |
| 6 3 1 1 | 2 1 1 1 | 2 1 | 163 | -0.009648 |
| 6 3 1 1 | 3 1 1 1 | 3 1 | 164 | 0.006190 |
| 6 3 1 1 | 1 1 2 1 | 4 1 | 165 | 0.010689 |
| 6 3 1 1 | 2 1 2 1 | 5 1 | 166 | 0.022108 |
| 6 3 1 1 | 3 1 2 1 | 6 1 | 167 | 0.006418 |
| 6 3 1 1 | 2 2 1 2 | 2 4 | 208 | 0.014274 |
| 5 3 2 1 | 2 1 1 1 | 8 1 | 169 | 0.022108 |
| 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | 0.010998 |
| 5 3 2 1 | 6 1 1 1 | 12 1 | 173 | 0.007109 |
| 8 3 3 1 | 1 1 1 2 | 13 3 | 204 | 0.008244 |
| 2 3 5 1 | 1 1 1 2 | 14 3 | 205 | 0.014274 |
| 2 3 5 1 | 2 1 1 2 | 15 3 | 206 | 0.005834 |
| 6 1 1 3 | 1 1 1 1 | 1 6 | 237 | -0.006551 |
| 6 1 1 3 | 1 2 2 1 | 4 7 | 255 | -0.005860 |
| 6 1 1 3 | 3 2 2 1 | 6 7 | 257 | -0.009454 |
| 6 1 1 3 | 1 3 2 1 | 4 8 | 270 | -0.006407 |
| 6 1 1 3 | 1 4 1 1 | 1 9 | 282 | 0.006459 |
| 5 1 2 3 | 2 1 1 1 | 8 6 | 244 | -0.011224 |
| 5 1 2 3 | 5 1 1 1 | 11 6 | 247 | -0.011224 |
| 5 1 2 3 | 3 2 1 1 | 9 7 | 260 | -0.009454 |
| 5 1 2 3 | 1 3 1 1 | 7 8 | 273 | -0.006407 |
| 5 1 2 3 | 2 4 1 1 | 8 9 | 289 | 0.022271 |
| 6 7 1 5 | 2 2 1 1 | 2 12 | 328 | -0.022271 |
| 5 7 2 5 | 4 1 1 1 | 10 11 | 321 | -0.006459 |
| 8 7 3 5 | 1 3 1 1 | 13 13 | 354 | -0.010677 |
| 7 2 1 1 | 1 1 1 1 | 1 1 | 357 | 0.008370 |
| 7 2 1 1 | 2 1 1 1 | 2 1 | 358 | 0.009648 |
| 7 2 1 1 | 3 1 1 1 | 3 1 | 359 | -0.006190 |
| 7 2 1 1 | 1 1 2 1 | 4 1 | 360 | -0.010689 |
| 7 2 1 1 | 2 1 2 1 | 5 1 | 361 | -0.006418 |
| 7 2 1 1 | 1 2 1 2 | 1 4 | 402 | 0.014274 |
| 7 2 1 1 | 1 2 2 2 | 4 4 | 405 | -0.014274 |
| 8 2 2 1 | 1 1 1 1 | 7 1 | 363 | 0.022108 |
| 5 2 3 1 | 3 1 1 1 | 10 1 | 366 | -0.022108 |
| 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | -0.010998 |
| 5 2 3 1 | 5 1 1 1 | 12 1 | 368 | -0.007109 |
| 5 2 3 1 | 6 1 1 2 | 13 3 | 399 | -0.008244 |
| 3 2 5 1 | 1 1 1 2 | 14 3 | 400 | -0.005834 |
| 7 1 1 2 | 1 2 1 1 | 1 6 | 432 | 0.006551 |
| 7 1 1 2 | 2 4 1 1 | 2 8 | 463 | 0.005860 |
| 7 1 1 2 | 3 4 2 1 | 6 8 | 467 | -0.009454 |
| 7 1 1 2 | 1 5 2 1 | 4 9 | 480 | -0.006407 |
| 8 1 2 2 | 1 2 1 1 | 7 6 | 438 | 0.006459 |
| 8 1 2 2 | 1 5 1 1 | 7 9 | 483 | 0.006407 |
| 5 1 3 2 | 1 3 1 1 | 8 7 | 454 | -0.011224 |
| 5 1 3 2 | 4 3 1 1 | 11 7 | 457 | 0.011224 |
| 5 1 3 2 | 2 4 1 1 | 9 8 | 470 | 0.009454 |
| 3 1 5 2 | 1 2 1 1 | 14 6 | 445 | 0.022271 |
| 3 1 5 2 | 1 5 1 1 | 14 9 | 490 | 0.006459 |
| 7 4 1 3 | 3 1 2 1 | 6 10 | 497 | 0.022271 |
| 5 6 3 5 | 6 3 1 1 | 13 13 | 549 | 0.010677 |
| 8 1 1 1 | 1 1 1 2 | 1 6 | 597 | -0.012642 |
| 8 1 1 1 | 1 2 1 2 | 1 7 | 606 | 0.008664 |
| 8 1 1 1 | 1 2 2 2 | 2 7 | 607 | 0.007114 |
| 8 1 1 1 | 1 4 1 2 | 1 9 | 624 | -0.020761 |
| 7 1 2 1 | 1 1 1 2 | 3 6 | 599 | 0.008456 |
| 7 1 2 1 | 2 2 1 2 | 4 7 | 609 | 0.014089 |
| 7 1 2 1 | 1 3 1 2 | 3 8 | 617 | 0.006079 |
| 7 1 2 1 | 2 3 1 2 | 4 8 | 618 | -0.016021 |
| 7 1 2 1 | 1 4 1 2 | 3 9 | 626 | -0.011764 |
| 7 1 2 1 | 2 4 1 2 | 4 9 | 627 | 0.007407 |
| 7 1 2 1 | 3 4 1 2 | 5 9 | 628 | -0.007116 |
| 6 1 3 1 | 2 5 1 1 | 7 5 | 594 | 0.012841 |
| 6 1 3 1 | 2 1 1 2 | 7 6 | 603 | 0.017202 |
| 6 1 3 1 | 2 2 1 2 | 7 7 | 612 | -0.005972 |
| 6 1 3 1 | 3 3 1 2 | 8 8 | 622 | -0.019220 |
| 4 1 5 1 | 1 1 1 2 | 9 6 | 605 | 0.010781 |
| 7 2 2 2 | 2 2 1 1 | 4 12 | 654 | 0.012841 |
| 6 2 3 2 | 2 2 1 1 | 7 12 | 657 | 0.012642 |
| 4 2 5 2 | 1 2 1 1 | 9 12 | 659 | 0.008456 |
| 8 3 1 3 | 1 2 1 1 | 1 14 | 669 | 0.014089 |
| 7 3 2 3 | 2 1 1 1 | 4 13 | 663 | -0.010781 |
| 7 3 2 3 | 2 2 1 1 | 4 14 | 672 | 0.005972 |
| 6 3 3 3 | 1 1 1 1 | 6 13 | 665 | -0.017202 |
| 6 3 3 3 | 2 1 1 1 | 7 13 | 666 | -0.008664 |
| 6 3 3 3 | 3 1 1 1 | 8 13 | 667 | -0.007114 |
| 4 3 5 3 | 1 2 1 1 | 9 14 | 677 | -0.006079 |
| 8 5 1 5 | 1 1 1 1 | 1 15 | 678 | 0.016021 |
| 8 5 1 5 | 1 2 1 1 | 1 16 | 687 | -0.007407 |
| 8 5 1 5 | 1 2 2 1 | 2 16 | 688 | 0.007116 |
| 7 5 2 5 | 3 1 1 1 | 5 15 | 682 | 0.020761 |
| 6 5 3 5 | 2 1 1 1 | 7 15 | 684 | 0.019220 |
| 4 5 5 5 | 1 1 1 1 | 9 15 | 686 | 0.011764 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9909
Printed all single excitations greater than 0.197969
Printed all double excitations greater than 0.005686
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.3926 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3486 %
Double Excitation Contribution : 3.6514 %
||T1||/||T2|| : 5.1368
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 | | 0.689630 |
| 7 2 | 1 1 | 3 | | 0.689630 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | 0.077551 |
| 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | 0.046918 |
| 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | 0.077551 |
| 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | 0.046918 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9837
Printed all single excitations greater than 0.196315
Printed all double excitations greater than 0.038217
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.2601 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0285 %
Double Excitation Contribution : 99.9715 %
||T1||/||T2|| : 0.0169
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 6 | | 0.011656 |
| 7 2 | 1 1 | 3 | | -0.011656 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | 0.682931 |
| 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | -0.682931 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9660
Printed all single excitations greater than 0.003374
Printed all double excitations greater than 0.199972
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.418670
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.407915 11.099935
2 0.421641 11.473447
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= 0.421641
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.407905 11.099651
2 0.421629 11.473105
Converged root to diff. 0.000013 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -108.849011316022214
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.0997 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9818 %
Double Excitation Contribution : 2.0182 %
||T1||/||T2|| : 6.9677
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 | | 0.694337 |
| 7 2 | 1 1 | 3 | | -0.694337 |
+-----------------------------------------------------------------------------+
| 7 4 3 1 | 2 1 1 1 | 17 1 | 17 | 0.007350 |
| 1 4 5 1 | 1 1 1 1 | 19 1 | 19 | -0.007350 |
| 5 3 1 2 | 6 1 1 1 | 6 3 | 52 | -0.009711 |
| 5 3 1 2 | 1 1 2 1 | 7 3 | 53 | 0.010456 |
| 5 3 1 2 | 2 1 2 1 | 8 3 | 54 | 0.009711 |
| 5 3 1 2 | 3 1 2 1 | 9 3 | 55 | -0.010456 |
| 7 3 3 2 | 1 2 1 1 | 16 4 | 85 | 0.012803 |
| 7 3 3 2 | 2 2 1 1 | 17 4 | 86 | 0.008424 |
| 7 3 3 2 | 3 2 1 1 | 18 4 | 87 | -0.017291 |
| 1 3 5 2 | 1 2 1 1 | 19 4 | 88 | 0.014868 |
| 1 3 5 2 | 2 2 1 1 | 20 4 | 89 | 0.013202 |
| 1 3 5 2 | 3 2 1 1 | 21 4 | 90 | -0.021228 |
| 1 3 5 2 | 4 2 1 1 | 22 4 | 91 | 0.014049 |
| 5 2 1 3 | 2 1 1 1 | 2 5 | 94 | -0.015349 |
| 5 2 1 3 | 3 1 1 1 | 3 5 | 95 | 0.006473 |
| 5 2 1 3 | 4 1 1 1 | 4 5 | 96 | 0.013799 |
| 5 2 1 3 | 5 1 1 1 | 5 5 | 97 | -0.007580 |
| 5 2 1 3 | 1 2 1 1 | 1 6 | 116 | 0.007580 |
| 5 2 1 3 | 2 2 1 1 | 2 6 | 117 | 0.015349 |
| 5 2 1 3 | 3 2 1 1 | 3 6 | 118 | -0.006473 |
| 6 2 2 3 | 2 1 1 1 | 14 5 | 106 | -0.012803 |
| 6 2 2 3 | 3 1 1 1 | 15 5 | 107 | -0.008424 |
| 7 2 3 3 | 1 1 1 1 | 16 5 | 108 | -0.013202 |
| 7 2 3 3 | 2 1 1 1 | 17 5 | 109 | 0.021228 |
| 7 2 3 3 | 3 1 1 1 | 18 5 | 110 | 0.017291 |
| 1 2 5 3 | 1 1 1 1 | 19 5 | 111 | -0.014868 |
| 1 2 5 3 | 2 1 1 1 | 20 5 | 112 | -0.014049 |
| 1 2 5 3 | 5 1 1 1 | 23 5 | 115 | -0.013799 |
| 1 2 5 3 | 3 2 1 1 | 21 6 | 136 | 0.009767 |
| 1 2 5 3 | 4 2 1 1 | 22 6 | 137 | -0.007854 |
| 1 2 5 3 | 5 2 1 1 | 23 6 | 138 | -0.009767 |
| 5 8 1 5 | 1 1 1 1 | 1 7 | 139 | 0.007854 |
| 6 3 1 1 | 1 1 1 1 | 1 1 | 162 | -0.008356 |
| 6 3 1 1 | 2 1 1 1 | 2 1 | 163 | -0.009633 |
| 6 3 1 1 | 3 1 1 1 | 3 1 | 164 | 0.006111 |
| 6 3 1 1 | 1 1 2 1 | 4 1 | 165 | 0.010681 |
| 6 3 1 1 | 2 1 2 1 | 5 1 | 166 | 0.022062 |
| 6 3 1 1 | 3 1 2 1 | 6 1 | 167 | 0.006408 |
| 6 3 1 1 | 2 2 1 2 | 2 4 | 208 | 0.014246 |
| 5 3 2 1 | 2 1 1 1 | 8 1 | 169 | 0.022062 |
| 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | 0.010892 |
| 5 3 2 1 | 6 1 1 1 | 12 1 | 173 | 0.007043 |
| 8 3 3 1 | 1 1 1 2 | 13 3 | 204 | 0.008236 |
| 2 3 5 1 | 1 1 1 2 | 14 3 | 205 | 0.014246 |
| 2 3 5 1 | 2 1 1 2 | 15 3 | 206 | 0.005806 |
| 6 1 1 3 | 1 1 1 1 | 1 6 | 237 | -0.006556 |
| 6 1 1 3 | 1 2 2 1 | 4 7 | 255 | -0.005836 |
| 6 1 1 3 | 3 2 2 1 | 6 7 | 257 | -0.009460 |
| 6 1 1 3 | 1 3 2 1 | 4 8 | 270 | -0.006405 |
| 6 1 1 3 | 1 4 1 1 | 1 9 | 282 | 0.006461 |
| 5 1 2 3 | 2 1 1 1 | 8 6 | 244 | -0.011209 |
| 5 1 2 3 | 5 1 1 1 | 11 6 | 247 | -0.011209 |
| 5 1 2 3 | 3 2 1 1 | 9 7 | 260 | -0.009460 |
| 5 1 2 3 | 1 3 1 1 | 7 8 | 273 | -0.006405 |
| 5 1 2 3 | 2 4 1 1 | 8 9 | 289 | 0.022232 |
| 6 7 1 5 | 2 2 1 1 | 2 12 | 328 | -0.022232 |
| 5 7 2 5 | 4 1 1 1 | 10 11 | 321 | -0.006461 |
| 8 7 3 5 | 1 3 1 1 | 13 13 | 354 | -0.010672 |
| 7 2 1 1 | 1 1 1 1 | 1 1 | 357 | 0.008356 |
| 7 2 1 1 | 2 1 1 1 | 2 1 | 358 | 0.009633 |
| 7 2 1 1 | 3 1 1 1 | 3 1 | 359 | -0.006111 |
| 7 2 1 1 | 1 1 2 1 | 4 1 | 360 | -0.010681 |
| 7 2 1 1 | 2 1 2 1 | 5 1 | 361 | -0.006408 |
| 7 2 1 1 | 1 2 1 2 | 1 4 | 402 | 0.014246 |
| 7 2 1 1 | 1 2 2 2 | 4 4 | 405 | -0.014246 |
| 8 2 2 1 | 1 1 1 1 | 7 1 | 363 | 0.022062 |
| 5 2 3 1 | 3 1 1 1 | 10 1 | 366 | -0.022062 |
| 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | -0.010892 |
| 5 2 3 1 | 5 1 1 1 | 12 1 | 368 | -0.007043 |
| 5 2 3 1 | 6 1 1 2 | 13 3 | 399 | -0.008236 |
| 3 2 5 1 | 1 1 1 2 | 14 3 | 400 | -0.005806 |
| 7 1 1 2 | 1 2 1 1 | 1 6 | 432 | 0.006556 |
| 7 1 1 2 | 2 4 1 1 | 2 8 | 463 | 0.005836 |
| 7 1 1 2 | 3 4 2 1 | 6 8 | 467 | -0.009460 |
| 7 1 1 2 | 1 5 2 1 | 4 9 | 480 | -0.006405 |
| 8 1 2 2 | 1 2 1 1 | 7 6 | 438 | 0.006461 |
| 8 1 2 2 | 1 5 1 1 | 7 9 | 483 | 0.006405 |
| 5 1 3 2 | 1 3 1 1 | 8 7 | 454 | -0.011209 |
| 5 1 3 2 | 4 3 1 1 | 11 7 | 457 | 0.011209 |
| 5 1 3 2 | 2 4 1 1 | 9 8 | 470 | 0.009460 |
| 3 1 5 2 | 1 2 1 1 | 14 6 | 445 | 0.022232 |
| 3 1 5 2 | 1 5 1 1 | 14 9 | 490 | 0.006461 |
| 7 4 1 3 | 3 1 2 1 | 6 10 | 497 | 0.022232 |
| 5 6 3 5 | 6 3 1 1 | 13 13 | 549 | 0.010672 |
| 8 1 1 1 | 1 1 1 2 | 1 6 | 597 | -0.012399 |
| 8 1 1 1 | 1 2 1 2 | 1 7 | 606 | 0.008457 |
| 8 1 1 1 | 1 2 2 2 | 2 7 | 607 | 0.007015 |
| 8 1 1 1 | 1 4 1 2 | 1 9 | 624 | -0.020665 |
| 7 1 2 1 | 1 1 1 2 | 3 6 | 599 | 0.008424 |
| 7 1 2 1 | 2 2 1 2 | 4 7 | 609 | 0.014049 |
| 7 1 2 1 | 1 3 1 2 | 3 8 | 617 | 0.006043 |
| 7 1 2 1 | 2 3 1 2 | 4 8 | 618 | -0.015951 |
| 7 1 2 1 | 1 4 1 2 | 3 9 | 626 | -0.011714 |
| 7 1 2 1 | 2 4 1 2 | 4 9 | 627 | 0.007400 |
| 7 1 2 1 | 3 4 1 2 | 5 9 | 628 | -0.007097 |
| 6 1 3 1 | 2 5 1 1 | 7 5 | 594 | 0.012803 |
| 6 1 3 1 | 2 1 1 2 | 7 6 | 603 | 0.017412 |
| 6 1 3 1 | 2 2 1 2 | 7 7 | 612 | -0.005951 |
| 6 1 3 1 | 3 3 1 2 | 8 8 | 622 | -0.019115 |
| 4 1 5 1 | 1 1 1 2 | 9 6 | 605 | 0.011052 |
| 7 2 2 2 | 2 2 1 1 | 4 12 | 654 | 0.012803 |
| 6 2 3 2 | 2 2 1 1 | 7 12 | 657 | 0.012399 |
| 4 2 5 2 | 1 2 1 1 | 9 12 | 659 | 0.008424 |
| 8 3 1 3 | 1 2 1 1 | 1 14 | 669 | 0.014049 |
| 7 3 2 3 | 2 1 1 1 | 4 13 | 663 | -0.011052 |
| 7 3 2 3 | 2 2 1 1 | 4 14 | 672 | 0.005951 |
| 6 3 3 3 | 1 1 1 1 | 6 13 | 665 | -0.017412 |
| 6 3 3 3 | 2 1 1 1 | 7 13 | 666 | -0.008457 |
| 6 3 3 3 | 3 1 1 1 | 8 13 | 667 | -0.007015 |
| 4 3 5 3 | 1 2 1 1 | 9 14 | 677 | -0.006043 |
| 8 5 1 5 | 1 1 1 1 | 1 15 | 678 | 0.015951 |
| 8 5 1 5 | 1 2 1 1 | 1 16 | 687 | -0.007400 |
| 8 5 1 5 | 1 2 2 1 | 2 16 | 688 | 0.007097 |
| 7 5 2 5 | 3 1 1 1 | 5 15 | 682 | 0.020665 |
| 6 5 3 5 | 2 1 1 1 | 7 15 | 684 | 0.019115 |
| 4 5 5 5 | 1 1 1 1 | 9 15 | 686 | 0.011714 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9909
Printed all single excitations greater than 0.197972
Printed all double excitations greater than 0.005683
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.4731 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4534 %
Double Excitation Contribution : 3.5466 %
||T1||/||T2|| : 5.2150
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 | | 0.689938 |
| 7 2 | 1 1 | 3 | | 0.689938 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | 0.074399 |
| 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | 0.046362 |
| 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | 0.074399 |
| 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | 0.046362 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9836
Printed all single excitations greater than 0.196421
Printed all double excitations greater than 0.037665
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.407905
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.407953 11.100958
Converged root to diff. -0.000048 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -108.862687470892055
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.1010 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9818 %
Double Excitation Contribution : 2.0182 %
||T1||/||T2|| : 6.9677
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 | | 0.694337 |
| 7 2 | 1 1 | 3 | | -0.694337 |
+-----------------------------------------------------------------------------+
| 7 4 3 1 | 2 1 1 1 | 17 1 | 17 | 0.007350 |
| 1 4 5 1 | 1 1 1 1 | 19 1 | 19 | -0.007350 |
| 5 3 1 2 | 6 1 1 1 | 6 3 | 52 | -0.009711 |
| 5 3 1 2 | 1 1 2 1 | 7 3 | 53 | 0.010456 |
| 5 3 1 2 | 2 1 2 1 | 8 3 | 54 | 0.009711 |
| 5 3 1 2 | 3 1 2 1 | 9 3 | 55 | -0.010456 |
| 7 3 3 2 | 1 2 1 1 | 16 4 | 85 | 0.012803 |
| 7 3 3 2 | 2 2 1 1 | 17 4 | 86 | 0.008424 |
| 7 3 3 2 | 3 2 1 1 | 18 4 | 87 | -0.017291 |
| 1 3 5 2 | 1 2 1 1 | 19 4 | 88 | 0.014868 |
| 1 3 5 2 | 2 2 1 1 | 20 4 | 89 | 0.013202 |
| 1 3 5 2 | 3 2 1 1 | 21 4 | 90 | -0.021228 |
| 1 3 5 2 | 4 2 1 1 | 22 4 | 91 | 0.014049 |
| 5 2 1 3 | 2 1 1 1 | 2 5 | 94 | -0.015349 |
| 5 2 1 3 | 3 1 1 1 | 3 5 | 95 | 0.006473 |
| 5 2 1 3 | 4 1 1 1 | 4 5 | 96 | 0.013799 |
| 5 2 1 3 | 5 1 1 1 | 5 5 | 97 | -0.007580 |
| 5 2 1 3 | 1 2 1 1 | 1 6 | 116 | 0.007580 |
| 5 2 1 3 | 2 2 1 1 | 2 6 | 117 | 0.015349 |
| 5 2 1 3 | 3 2 1 1 | 3 6 | 118 | -0.006473 |
| 6 2 2 3 | 2 1 1 1 | 14 5 | 106 | -0.012803 |
| 6 2 2 3 | 3 1 1 1 | 15 5 | 107 | -0.008424 |
| 7 2 3 3 | 1 1 1 1 | 16 5 | 108 | -0.013202 |
| 7 2 3 3 | 2 1 1 1 | 17 5 | 109 | 0.021228 |
| 7 2 3 3 | 3 1 1 1 | 18 5 | 110 | 0.017291 |
| 1 2 5 3 | 1 1 1 1 | 19 5 | 111 | -0.014868 |
| 1 2 5 3 | 2 1 1 1 | 20 5 | 112 | -0.014049 |
| 1 2 5 3 | 5 1 1 1 | 23 5 | 115 | -0.013799 |
| 1 2 5 3 | 3 2 1 1 | 21 6 | 136 | 0.009767 |
| 1 2 5 3 | 4 2 1 1 | 22 6 | 137 | -0.007854 |
| 1 2 5 3 | 5 2 1 1 | 23 6 | 138 | -0.009767 |
| 5 8 1 5 | 1 1 1 1 | 1 7 | 139 | 0.007854 |
| 6 3 1 1 | 1 1 1 1 | 1 1 | 162 | -0.008356 |
| 6 3 1 1 | 2 1 1 1 | 2 1 | 163 | -0.009633 |
| 6 3 1 1 | 3 1 1 1 | 3 1 | 164 | 0.006111 |
| 6 3 1 1 | 1 1 2 1 | 4 1 | 165 | 0.010681 |
| 6 3 1 1 | 2 1 2 1 | 5 1 | 166 | 0.022062 |
| 6 3 1 1 | 3 1 2 1 | 6 1 | 167 | 0.006408 |
| 6 3 1 1 | 2 2 1 2 | 2 4 | 208 | 0.014246 |
| 5 3 2 1 | 2 1 1 1 | 8 1 | 169 | 0.022062 |
| 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | 0.010892 |
| 5 3 2 1 | 6 1 1 1 | 12 1 | 173 | 0.007043 |
| 8 3 3 1 | 1 1 1 2 | 13 3 | 204 | 0.008236 |
| 2 3 5 1 | 1 1 1 2 | 14 3 | 205 | 0.014246 |
| 2 3 5 1 | 2 1 1 2 | 15 3 | 206 | 0.005806 |
| 6 1 1 3 | 1 1 1 1 | 1 6 | 237 | -0.006556 |
| 6 1 1 3 | 1 2 2 1 | 4 7 | 255 | -0.005836 |
| 6 1 1 3 | 3 2 2 1 | 6 7 | 257 | -0.009460 |
| 6 1 1 3 | 1 3 2 1 | 4 8 | 270 | -0.006405 |
| 6 1 1 3 | 1 4 1 1 | 1 9 | 282 | 0.006461 |
| 5 1 2 3 | 2 1 1 1 | 8 6 | 244 | -0.011209 |
| 5 1 2 3 | 5 1 1 1 | 11 6 | 247 | -0.011209 |
| 5 1 2 3 | 3 2 1 1 | 9 7 | 260 | -0.009460 |
| 5 1 2 3 | 1 3 1 1 | 7 8 | 273 | -0.006405 |
| 5 1 2 3 | 2 4 1 1 | 8 9 | 289 | 0.022232 |
| 6 7 1 5 | 2 2 1 1 | 2 12 | 328 | -0.022232 |
| 5 7 2 5 | 4 1 1 1 | 10 11 | 321 | -0.006461 |
| 8 7 3 5 | 1 3 1 1 | 13 13 | 354 | -0.010672 |
| 7 2 1 1 | 1 1 1 1 | 1 1 | 357 | 0.008356 |
| 7 2 1 1 | 2 1 1 1 | 2 1 | 358 | 0.009633 |
| 7 2 1 1 | 3 1 1 1 | 3 1 | 359 | -0.006111 |
| 7 2 1 1 | 1 1 2 1 | 4 1 | 360 | -0.010681 |
| 7 2 1 1 | 2 1 2 1 | 5 1 | 361 | -0.006408 |
| 7 2 1 1 | 1 2 1 2 | 1 4 | 402 | 0.014246 |
| 7 2 1 1 | 1 2 2 2 | 4 4 | 405 | -0.014246 |
| 8 2 2 1 | 1 1 1 1 | 7 1 | 363 | 0.022062 |
| 5 2 3 1 | 3 1 1 1 | 10 1 | 366 | -0.022062 |
| 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | -0.010892 |
| 5 2 3 1 | 5 1 1 1 | 12 1 | 368 | -0.007043 |
| 5 2 3 1 | 6 1 1 2 | 13 3 | 399 | -0.008236 |
| 3 2 5 1 | 1 1 1 2 | 14 3 | 400 | -0.005806 |
| 7 1 1 2 | 1 2 1 1 | 1 6 | 432 | 0.006556 |
| 7 1 1 2 | 2 4 1 1 | 2 8 | 463 | 0.005836 |
| 7 1 1 2 | 3 4 2 1 | 6 8 | 467 | -0.009460 |
| 7 1 1 2 | 1 5 2 1 | 4 9 | 480 | -0.006405 |
| 8 1 2 2 | 1 2 1 1 | 7 6 | 438 | 0.006461 |
| 8 1 2 2 | 1 5 1 1 | 7 9 | 483 | 0.006405 |
| 5 1 3 2 | 1 3 1 1 | 8 7 | 454 | -0.011209 |
| 5 1 3 2 | 4 3 1 1 | 11 7 | 457 | 0.011209 |
| 5 1 3 2 | 2 4 1 1 | 9 8 | 470 | 0.009460 |
| 3 1 5 2 | 1 2 1 1 | 14 6 | 445 | 0.022232 |
| 3 1 5 2 | 1 5 1 1 | 14 9 | 490 | 0.006461 |
| 7 4 1 3 | 3 1 2 1 | 6 10 | 497 | 0.022232 |
| 5 6 3 5 | 6 3 1 1 | 13 13 | 549 | 0.010672 |
| 8 1 1 1 | 1 1 1 2 | 1 6 | 597 | -0.012399 |
| 8 1 1 1 | 1 2 1 2 | 1 7 | 606 | 0.008457 |
| 8 1 1 1 | 1 2 2 2 | 2 7 | 607 | 0.007015 |
| 8 1 1 1 | 1 4 1 2 | 1 9 | 624 | -0.020665 |
| 7 1 2 1 | 1 1 1 2 | 3 6 | 599 | 0.008424 |
| 7 1 2 1 | 2 2 1 2 | 4 7 | 609 | 0.014049 |
| 7 1 2 1 | 1 3 1 2 | 3 8 | 617 | 0.006043 |
| 7 1 2 1 | 2 3 1 2 | 4 8 | 618 | -0.015951 |
| 7 1 2 1 | 1 4 1 2 | 3 9 | 626 | -0.011714 |
| 7 1 2 1 | 2 4 1 2 | 4 9 | 627 | 0.007400 |
| 7 1 2 1 | 3 4 1 2 | 5 9 | 628 | -0.007097 |
| 6 1 3 1 | 2 5 1 1 | 7 5 | 594 | 0.012803 |
| 6 1 3 1 | 2 1 1 2 | 7 6 | 603 | 0.017412 |
| 6 1 3 1 | 2 2 1 2 | 7 7 | 612 | -0.005951 |
| 6 1 3 1 | 3 3 1 2 | 8 8 | 622 | -0.019115 |
| 4 1 5 1 | 1 1 1 2 | 9 6 | 605 | 0.011052 |
| 7 2 2 2 | 2 2 1 1 | 4 12 | 654 | 0.012803 |
| 6 2 3 2 | 2 2 1 1 | 7 12 | 657 | 0.012399 |
| 4 2 5 2 | 1 2 1 1 | 9 12 | 659 | 0.008424 |
| 8 3 1 3 | 1 2 1 1 | 1 14 | 669 | 0.014049 |
| 7 3 2 3 | 2 1 1 1 | 4 13 | 663 | -0.011052 |
| 7 3 2 3 | 2 2 1 1 | 4 14 | 672 | 0.005951 |
| 6 3 3 3 | 1 1 1 1 | 6 13 | 665 | -0.017412 |
| 6 3 3 3 | 2 1 1 1 | 7 13 | 666 | -0.008457 |
| 6 3 3 3 | 3 1 1 1 | 8 13 | 667 | -0.007015 |
| 4 3 5 3 | 1 2 1 1 | 9 14 | 677 | -0.006043 |
| 8 5 1 5 | 1 1 1 1 | 1 15 | 678 | 0.015951 |
| 8 5 1 5 | 1 2 1 1 | 1 16 | 687 | -0.007400 |
| 8 5 1 5 | 1 2 2 1 | 2 16 | 688 | 0.007097 |
| 7 5 2 5 | 3 1 1 1 | 5 15 | 682 | 0.020665 |
| 6 5 3 5 | 2 1 1 1 | 7 15 | 684 | 0.019115 |
| 4 5 5 5 | 1 1 1 1 | 9 15 | 686 | 0.011714 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9909
Printed all single excitations greater than 0.197972
Printed all double excitations greater than 0.005683
*******************************************************************************
--------------------------
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= 0.884721
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3647670199 9.9258155249
2 0.3946155194 10.7380345146
3 0.8035396535 21.8654262388
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -108.905873145760225
@@ 8 2 -108.876024646198260
@@ 8 3 -108.467100512153394
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.9258 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4535 %
Double Excitation Contribution (+/-): 0.0914 % / 0.4551 %
||T1||/||T2|| : 13.4901
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 | | 0.697670 |
| 7 2 | 1 1 | 3 | | 0.697670 |
+-----------------------------------------------------------------------------+
| 7 4 3 1 | 2 1 1 1 | 17 1 | (-) 17 | -0.003976 |
| 1 4 5 1 | 1 1 1 1 | 19 1 | (-) 19 | -0.003976 |
| 5 3 1 2 | 6 1 1 1 | 6 3 | (-) 52 | 0.005137 |
| 5 3 1 2 | 1 1 2 1 | 7 3 | (-) 53 | -0.005458 |
| 5 3 1 2 | 2 1 2 1 | 8 3 | (-) 54 | 0.005137 |
| 5 3 1 2 | 3 1 2 1 | 9 3 | (-) 55 | -0.005458 |
| 7 3 3 2 | 1 2 1 1 | 16 4 | (+) 85 | -0.003486 |
| 7 3 3 2 | 3 2 1 1 | 18 4 | (-) 87 | 0.005643 |
| 1 3 5 2 | 1 2 1 1 | 19 4 | (-) 88 | -0.006507 |
| 1 3 5 2 | 2 2 1 1 | 20 4 | (-) 89 | 0.009340 |
| 1 3 5 2 | 3 2 1 1 | 21 4 | (-) 90 | -0.008614 |
| 5 2 1 3 | 2 1 1 1 | 2 5 | (-) 94 | 0.004236 |
| 5 2 1 3 | 4 1 1 1 | 4 5 | (-) 96 | 0.007544 |
| 5 2 1 3 | 5 1 1 1 | 5 5 | (-) 97 | -0.003671 |
| 5 2 1 3 | 1 2 1 1 | 1 6 | (-) 116 | -0.003671 |
| 5 2 1 3 | 2 2 1 1 | 2 6 | (-) 117 | 0.004236 |
| 6 2 2 3 | 2 1 1 1 | 14 5 | (+) 106 | -0.003486 |
| 7 2 3 3 | 1 1 1 1 | 16 5 | (+) 108 | 0.006997 |
| 7 2 3 3 | 1 1 1 1 | 16 5 | (-) 108 | 0.009340 |
| 7 2 3 3 | 2 1 1 1 | 17 5 | (+) 109 | -0.004243 |
| 7 2 3 3 | 2 1 1 1 | 17 5 | (-) 109 | -0.008614 |
| 7 2 3 3 | 3 1 1 1 | 18 5 | (-) 110 | 0.005643 |
| 1 2 5 3 | 1 1 1 1 | 19 5 | (-) 111 | -0.006507 |
| 1 2 5 3 | 5 1 1 1 | 23 5 | (+) 115 | -0.003044 |
| 1 2 5 3 | 5 1 1 1 | 23 5 | (-) 115 | 0.007544 |
| 1 2 5 3 | 3 2 1 1 | 21 6 | (-) 136 | -0.005126 |
| 1 2 5 3 | 4 2 1 1 | 22 6 | (-) 137 | 0.004084 |
| 1 2 5 3 | 5 2 1 1 | 23 6 | (-) 138 | -0.005126 |
| 5 8 1 5 | 1 1 1 1 | 1 7 | (-) 139 | 0.004084 |
| 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 162 | 0.004246 |
| 6 3 1 1 | 2 1 1 1 | 2 1 | (-) 163 | 0.004727 |
| 6 3 1 1 | 3 1 1 1 | 3 1 | (-) 164 | -0.003012 |
| 6 3 1 1 | 1 1 2 1 | 4 1 | (-) 165 | -0.005477 |
| 6 3 1 1 | 2 1 2 1 | 5 1 | (-) 166 | -0.011402 |
| 6 3 1 1 | 3 1 2 1 | 6 1 | (-) 167 | -0.003399 |
| 6 3 1 1 | 1 2 1 2 | 1 4 | (-) 207 | 0.004196 |
| 6 3 1 1 | 3 2 1 2 | 3 4 | (-) 209 | 0.003215 |
| 5 3 2 1 | 2 1 1 1 | 8 1 | (-) 169 | -0.004279 |
| 5 3 2 1 | 3 1 1 1 | 9 1 | (-) 170 | 0.003720 |
| 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | -0.005639 |
| 5 3 2 1 | 6 1 1 1 | 12 1 | (-) 173 | -0.003480 |
| 5 3 2 1 | 5 1 1 2 | 11 3 | (+) 202 | -0.003717 |
| 8 3 3 1 | 1 1 1 2 | 13 3 | (-) 204 | -0.004087 |
| 2 3 5 1 | 1 1 1 2 | 14 3 | (-) 205 | -0.007106 |
| 2 3 5 1 | 2 1 1 2 | 15 3 | (-) 206 | -0.003714 |
| 2 3 5 1 | 1 2 1 2 | 14 4 | (-) 220 | 0.003056 |
| 6 1 1 3 | 1 1 1 1 | 1 6 | (-) 237 | 0.003136 |
| 6 1 1 3 | 2 2 2 1 | 5 7 | (+) 256 | 0.005929 |
| 6 1 1 3 | 1 4 1 1 | 1 9 | (-) 282 | 0.003374 |
| 6 1 1 3 | 2 4 1 1 | 2 9 | (-) 283 | 0.004141 |
| 5 1 2 3 | 5 1 1 1 | 11 6 | (-) 247 | -0.005625 |
| 5 1 2 3 | 3 2 1 1 | 9 7 | (-) 260 | -0.004687 |
| 5 1 2 3 | 6 2 1 1 | 12 7 | (+) 263 | 0.004020 |
| 5 1 2 3 | 6 2 1 1 | 12 7 | (-) 263 | -0.006278 |
| 5 1 2 3 | 1 3 1 1 | 7 8 | (-) 273 | -0.003245 |
| 5 1 2 3 | 4 3 1 1 | 10 8 | (-) 276 | -0.005305 |
| 5 1 2 3 | 2 4 1 1 | 8 9 | (+) 289 | -0.004213 |
| 8 1 3 3 | 1 2 1 1 | 13 7 | (+) 264 | 0.002959 |
| 2 1 5 3 | 1 1 1 1 | 14 6 | (+) 250 | 0.003691 |
| 2 1 5 3 | 1 1 1 1 | 14 6 | (-) 250 | -0.013604 |
| 2 1 5 3 | 2 1 1 1 | 15 6 | (+) 251 | -0.003545 |
| 2 1 5 3 | 2 1 1 1 | 15 6 | (-) 251 | -0.004539 |
| 6 7 1 5 | 2 2 1 1 | 2 12 | (-) 328 | 0.010902 |
| 5 7 2 5 | 4 1 1 1 | 10 11 | (-) 321 | 0.003069 |
| 8 7 3 5 | 1 3 1 1 | 13 13 | (-) 354 | 0.005080 |
| 2 7 5 5 | 1 1 1 1 | 14 11 | (-) 325 | 0.003809 |
| 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 357 | 0.004246 |
| 7 2 1 1 | 2 1 1 1 | 2 1 | (-) 358 | 0.004727 |
| 7 2 1 1 | 3 1 1 1 | 3 1 | (-) 359 | -0.003012 |
| 7 2 1 1 | 1 1 2 1 | 4 1 | (-) 360 | -0.005477 |
| 7 2 1 1 | 2 1 2 1 | 5 1 | (-) 361 | -0.003399 |
| 7 2 1 1 | 2 2 1 2 | 2 4 | (-) 403 | 0.003215 |
| 7 2 1 1 | 1 2 2 2 | 4 4 | (-) 405 | -0.007106 |
| 8 2 2 1 | 1 1 1 1 | 7 1 | (-) 363 | 0.004279 |
| 5 2 3 1 | 1 1 1 1 | 8 1 | (-) 364 | 0.003720 |
| 5 2 3 1 | 3 1 1 1 | 10 1 | (-) 366 | -0.011402 |
| 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | -0.005639 |
| 5 2 3 1 | 5 1 1 1 | 12 1 | (-) 368 | -0.003480 |
| 5 2 3 1 | 4 1 1 2 | 11 3 | (+) 397 | -0.003717 |
| 5 2 3 1 | 6 1 1 2 | 13 3 | (-) 399 | -0.004087 |
| 5 2 3 1 | 6 2 1 2 | 13 4 | (-) 414 | 0.003056 |
| 3 2 5 1 | 1 1 1 2 | 14 3 | (-) 400 | -0.003714 |
| 3 2 5 1 | 2 1 1 2 | 15 3 | (-) 401 | 0.004196 |
| 7 1 1 2 | 1 2 1 1 | 1 6 | (-) 432 | 0.003136 |
| 7 1 1 2 | 3 4 1 1 | 3 8 | (+) 464 | 0.005929 |
| 7 1 1 2 | 3 4 2 1 | 6 8 | (-) 467 | 0.004687 |
| 7 1 1 2 | 1 5 2 1 | 4 9 | (-) 480 | 0.003245 |
| 8 1 2 2 | 1 2 1 1 | 7 6 | (-) 438 | 0.003069 |
| 5 1 3 2 | 3 2 1 1 | 10 6 | (-) 441 | -0.003809 |
| 5 1 3 2 | 1 3 1 1 | 8 7 | (-) 454 | 0.005625 |
| 5 1 3 2 | 5 3 1 1 | 12 7 | (+) 458 | 0.003691 |
| 5 1 3 2 | 5 3 1 1 | 12 7 | (-) 458 | -0.013604 |
| 5 1 3 2 | 6 3 1 1 | 13 7 | (+) 459 | -0.003545 |
| 5 1 3 2 | 6 3 1 1 | 13 7 | (-) 459 | -0.004539 |
| 5 1 3 2 | 3 4 1 1 | 10 8 | (+) 471 | 0.004020 |
| 5 1 3 2 | 3 4 1 1 | 10 8 | (-) 471 | -0.006278 |
| 5 1 3 2 | 4 4 1 1 | 11 8 | (+) 472 | 0.002959 |
| 5 1 3 2 | 1 5 1 1 | 8 9 | (-) 484 | -0.005305 |
| 3 1 5 2 | 1 2 1 1 | 14 6 | (-) 445 | 0.010902 |
| 3 1 5 2 | 1 5 1 1 | 14 9 | (-) 490 | -0.003374 |
| 7 4 1 3 | 2 1 2 1 | 5 10 | (-) 496 | -0.004141 |
| 7 4 1 3 | 3 1 2 1 | 6 10 | (+) 497 | 0.004213 |
| 5 6 3 5 | 6 3 1 1 | 13 13 | (-) 549 | 0.005080 |
| 8 1 1 1 | 1 1 1 2 | 1 6 | (-) 597 | -0.005891 |
| 8 1 1 1 | 1 2 1 2 | 1 7 | (-) 606 | 0.003818 |
| 8 1 1 1 | 1 2 2 2 | 2 7 | (-) 607 | 0.003726 |
| 8 1 1 1 | 1 4 1 2 | 1 9 | (-) 624 | -0.010318 |
| 7 1 2 1 | 3 5 1 1 | 5 5 | (+) 592 | -0.004345 |
| 7 1 2 1 | 1 1 1 2 | 3 6 | (+) 599 | 0.003145 |
| 7 1 2 1 | 1 1 1 2 | 3 6 | (-) 599 | 0.004213 |
| 7 1 2 1 | 2 2 1 2 | 4 7 | (-) 609 | 0.007011 |
| 7 1 2 1 | 1 3 1 2 | 3 8 | (+) 617 | -0.003267 |
| 7 1 2 1 | 1 3 1 2 | 3 8 | (-) 617 | 0.003106 |
| 7 1 2 1 | 2 3 1 2 | 4 8 | (+) 618 | 0.005412 |
| 7 1 2 1 | 2 3 1 2 | 4 8 | (-) 618 | -0.008151 |
| 7 1 2 1 | 1 4 1 2 | 3 9 | (-) 626 | -0.005921 |
| 7 1 2 1 | 2 4 1 2 | 4 9 | (-) 627 | 0.003950 |
| 7 1 2 1 | 3 4 1 2 | 5 9 | (-) 628 | -0.003534 |
| 6 1 3 1 | 2 5 1 1 | 7 5 | (+) 594 | 0.004791 |
| 6 1 3 1 | 2 5 1 1 | 7 5 | (-) 594 | 0.006661 |
| 6 1 3 1 | 1 1 1 2 | 6 6 | (-) 602 | 0.005517 |
| 6 1 3 1 | 2 1 1 2 | 7 6 | (-) 603 | 0.005866 |
| 6 1 3 1 | 2 2 1 2 | 7 7 | (-) 612 | -0.003006 |
| 6 1 3 1 | 3 3 1 2 | 8 8 | (-) 622 | -0.006474 |
| 4 1 5 1 | 1 1 1 2 | 9 6 | (-) 605 | 0.005058 |
| 8 2 1 2 | 1 2 2 1 | 2 12 | (+) 652 | -0.004345 |
| 7 2 2 2 | 2 2 1 1 | 4 12 | (+) 654 | -0.004791 |
| 7 2 2 2 | 2 2 1 1 | 4 12 | (-) 654 | -0.006661 |
| 6 2 3 2 | 2 2 1 1 | 7 12 | (-) 657 | -0.005891 |
| 4 2 5 2 | 1 2 1 1 | 9 12 | (+) 659 | -0.003145 |
| 4 2 5 2 | 1 2 1 1 | 9 12 | (-) 659 | -0.004213 |
| 8 3 1 3 | 1 2 1 1 | 1 14 | (-) 669 | -0.007011 |
| 7 3 2 3 | 1 1 1 1 | 3 13 | (+) 662 | -0.006997 |
| 7 3 2 3 | 2 1 1 1 | 4 13 | (+) 663 | 0.004243 |
| 7 3 2 3 | 2 1 1 1 | 4 13 | (-) 663 | 0.005058 |
| 7 3 2 3 | 3 1 1 1 | 5 13 | (-) 664 | 0.005517 |
| 7 3 2 3 | 2 2 1 1 | 4 14 | (-) 672 | -0.003006 |
| 6 3 3 3 | 1 1 1 1 | 6 13 | (-) 665 | 0.005866 |
| 6 3 3 3 | 2 1 1 1 | 7 13 | (-) 666 | 0.003818 |
| 6 3 3 3 | 3 1 1 1 | 8 13 | (-) 667 | 0.003726 |
| 4 3 5 3 | 1 2 1 1 | 9 14 | (+) 677 | -0.003267 |
| 4 3 5 3 | 1 2 1 1 | 9 14 | (-) 677 | 0.003106 |
| 8 5 1 5 | 1 1 1 1 | 1 15 | (+) 678 | 0.005412 |
| 8 5 1 5 | 1 1 1 1 | 1 15 | (-) 678 | -0.008151 |
| 8 5 1 5 | 1 2 1 1 | 1 16 | (-) 687 | 0.003950 |
| 8 5 1 5 | 1 2 2 1 | 2 16 | (-) 688 | -0.003534 |
| 7 5 2 5 | 3 1 1 1 | 5 15 | (+) 682 | 0.003044 |
| 7 5 2 5 | 3 1 1 1 | 5 15 | (-) 682 | -0.010318 |
| 6 5 3 5 | 2 1 1 1 | 7 15 | (-) 684 | -0.006474 |
| 4 5 5 5 | 1 1 1 1 | 9 15 | (-) 686 | -0.005921 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9889
Printed all single excitations greater than 0.199453
Printed all double excitations greater than 0.002957
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.7380 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9353 %
Double Excitation Contribution (+/-): 0.1163 % / 0.9484 %
||T1||/||T2|| : 9.6397
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 | | 0.697566 |
| 7 2 | 1 1 | 3 | | -0.697566 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | -0.039727 |
| 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | -0.023889 |
| 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | 0.039727 |
| 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | 0.023889 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9887
Printed all single excitations greater than 0.198932
Printed all double excitations greater than 0.020637
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.8654 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.1523 %
Double Excitation Contribution (+/-): 0.4210 % / 98.4268 %
||T1||/||T2|| : 0.1080
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 | | -0.060762 |
| 8 1 | 1 2 | 2 | | 0.088219 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | 0.689826 |
| 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | 0.689826 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9814
Printed all single excitations greater than 0.021469
Printed all double excitations greater than 0.198844
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.803540
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.365091 9.934640
2 0.395089 10.750925
3 0.805474 21.918067
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.805474
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.365084 9.934453
2 0.395080 10.750682
3 0.805430 21.916865
Converged root to diff. 0.000044 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -108.465210178905167
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.9345 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4542 %
Double Excitation Contribution (+/-): 0.0912 % / 0.4546 %
||T1||/||T2|| : 13.4985
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 | | 0.697663 |
| 7 2 | 1 1 | 3 | | 0.697663 |
+-----------------------------------------------------------------------------+
| 7 4 3 1 | 2 1 1 1 | 17 1 | (-) 17 | -0.003977 |
| 1 4 5 1 | 1 1 1 1 | 19 1 | (-) 19 | -0.003977 |
| 5 3 1 2 | 6 1 1 1 | 6 3 | (-) 52 | 0.005138 |
| 5 3 1 2 | 1 1 2 1 | 7 3 | (-) 53 | -0.005460 |
| 5 3 1 2 | 2 1 2 1 | 8 3 | (-) 54 | 0.005138 |
| 5 3 1 2 | 3 1 2 1 | 9 3 | (-) 55 | -0.005460 |
| 7 3 3 2 | 1 2 1 1 | 16 4 | (+) 85 | -0.003483 |
| 7 3 3 2 | 3 2 1 1 | 18 4 | (-) 87 | 0.005647 |
| 1 3 5 2 | 1 2 1 1 | 19 4 | (-) 88 | -0.006521 |
| 1 3 5 2 | 2 2 1 1 | 20 4 | (-) 89 | 0.009335 |
| 1 3 5 2 | 3 2 1 1 | 21 4 | (-) 90 | -0.008623 |
| 5 2 1 3 | 2 1 1 1 | 2 5 | (-) 94 | 0.004233 |
| 5 2 1 3 | 3 1 1 1 | 3 5 | (-) 95 | -0.002959 |
| 5 2 1 3 | 4 1 1 1 | 4 5 | (-) 96 | 0.007536 |
| 5 2 1 3 | 5 1 1 1 | 5 5 | (-) 97 | -0.003671 |
| 5 2 1 3 | 1 2 1 1 | 1 6 | (-) 116 | -0.003671 |
| 5 2 1 3 | 2 2 1 1 | 2 6 | (-) 117 | 0.004233 |
| 5 2 1 3 | 3 2 1 1 | 3 6 | (-) 118 | -0.002959 |
| 6 2 2 3 | 2 1 1 1 | 14 5 | (+) 106 | -0.003483 |
| 7 2 3 3 | 1 1 1 1 | 16 5 | (+) 108 | 0.006968 |
| 7 2 3 3 | 1 1 1 1 | 16 5 | (-) 108 | 0.009335 |
| 7 2 3 3 | 2 1 1 1 | 17 5 | (+) 109 | -0.004233 |
| 7 2 3 3 | 2 1 1 1 | 17 5 | (-) 109 | -0.008623 |
| 7 2 3 3 | 3 1 1 1 | 18 5 | (-) 110 | 0.005647 |
| 1 2 5 3 | 1 1 1 1 | 19 5 | (-) 111 | -0.006521 |
| 1 2 5 3 | 5 1 1 1 | 23 5 | (+) 115 | -0.003041 |
| 1 2 5 3 | 5 1 1 1 | 23 5 | (-) 115 | 0.007536 |
| 1 2 5 3 | 3 2 1 1 | 21 6 | (-) 136 | -0.005129 |
| 1 2 5 3 | 4 2 1 1 | 22 6 | (-) 137 | 0.004087 |
| 1 2 5 3 | 5 2 1 1 | 23 6 | (-) 138 | -0.005129 |
| 5 8 1 5 | 1 1 1 1 | 1 7 | (-) 139 | 0.004087 |
| 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 162 | 0.004244 |
| 6 3 1 1 | 2 1 1 1 | 2 1 | (-) 163 | 0.004726 |
| 6 3 1 1 | 3 1 1 1 | 3 1 | (-) 164 | -0.003004 |
| 6 3 1 1 | 1 1 2 1 | 4 1 | (-) 165 | -0.005477 |
| 6 3 1 1 | 2 1 2 1 | 5 1 | (-) 166 | -0.011395 |
| 6 3 1 1 | 3 1 2 1 | 6 1 | (-) 167 | -0.003394 |
| 6 3 1 1 | 1 2 1 2 | 1 4 | (-) 207 | 0.004197 |
| 6 3 1 1 | 3 2 1 2 | 3 4 | (-) 209 | 0.003216 |
| 5 3 2 1 | 2 1 1 1 | 8 1 | (-) 169 | -0.004277 |
| 5 3 2 1 | 3 1 1 1 | 9 1 | (-) 170 | 0.003720 |
| 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | -0.005631 |
| 5 3 2 1 | 6 1 1 1 | 12 1 | (-) 173 | -0.003478 |
| 5 3 2 1 | 5 1 1 2 | 11 3 | (+) 202 | -0.003715 |
| 8 3 3 1 | 1 1 1 2 | 13 3 | (-) 204 | -0.004086 |
| 2 3 5 1 | 1 1 1 2 | 14 3 | (-) 205 | -0.007102 |
| 2 3 5 1 | 2 1 1 2 | 15 3 | (-) 206 | -0.003712 |
| 2 3 5 1 | 1 2 1 2 | 14 4 | (-) 220 | 0.003055 |
| 6 1 1 3 | 1 1 1 1 | 1 6 | (-) 237 | 0.003137 |
| 6 1 1 3 | 2 2 2 1 | 5 7 | (+) 256 | 0.005931 |
| 6 1 1 3 | 1 4 1 1 | 1 9 | (-) 282 | 0.003375 |
| 6 1 1 3 | 2 4 1 1 | 2 9 | (-) 283 | 0.004140 |
| 5 1 2 3 | 5 1 1 1 | 11 6 | (-) 247 | -0.005622 |
| 5 1 2 3 | 3 2 1 1 | 9 7 | (-) 260 | -0.004686 |
| 5 1 2 3 | 6 2 1 1 | 12 7 | (+) 263 | 0.004006 |
| 5 1 2 3 | 6 2 1 1 | 12 7 | (-) 263 | -0.006266 |
| 5 1 2 3 | 1 3 1 1 | 7 8 | (-) 273 | -0.003244 |
| 5 1 2 3 | 4 3 1 1 | 10 8 | (-) 276 | -0.005300 |
| 5 1 2 3 | 2 4 1 1 | 8 9 | (+) 289 | -0.004211 |
| 8 1 3 3 | 1 2 1 1 | 13 7 | (+) 264 | 0.002958 |
| 2 1 5 3 | 1 1 1 1 | 14 6 | (+) 250 | 0.003668 |
| 2 1 5 3 | 1 1 1 1 | 14 6 | (-) 250 | -0.013580 |
| 2 1 5 3 | 2 1 1 1 | 15 6 | (+) 251 | -0.003544 |
| 2 1 5 3 | 2 1 1 1 | 15 6 | (-) 251 | -0.004535 |
| 6 7 1 5 | 2 2 1 1 | 2 12 | (-) 328 | 0.010895 |
| 5 7 2 5 | 4 1 1 1 | 10 11 | (-) 321 | 0.003068 |
| 8 7 3 5 | 1 3 1 1 | 13 13 | (-) 354 | 0.005079 |
| 2 7 5 5 | 1 1 1 1 | 14 11 | (-) 325 | 0.003807 |
| 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 357 | 0.004244 |
| 7 2 1 1 | 2 1 1 1 | 2 1 | (-) 358 | 0.004726 |
| 7 2 1 1 | 3 1 1 1 | 3 1 | (-) 359 | -0.003004 |
| 7 2 1 1 | 1 1 2 1 | 4 1 | (-) 360 | -0.005477 |
| 7 2 1 1 | 2 1 2 1 | 5 1 | (-) 361 | -0.003394 |
| 7 2 1 1 | 2 2 1 2 | 2 4 | (-) 403 | 0.003216 |
| 7 2 1 1 | 1 2 2 2 | 4 4 | (-) 405 | -0.007102 |
| 8 2 2 1 | 1 1 1 1 | 7 1 | (-) 363 | 0.004277 |
| 5 2 3 1 | 1 1 1 1 | 8 1 | (-) 364 | 0.003720 |
| 5 2 3 1 | 3 1 1 1 | 10 1 | (-) 366 | -0.011395 |
| 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | -0.005631 |
| 5 2 3 1 | 5 1 1 1 | 12 1 | (-) 368 | -0.003478 |
| 5 2 3 1 | 4 1 1 2 | 11 3 | (+) 397 | -0.003715 |
| 5 2 3 1 | 6 1 1 2 | 13 3 | (-) 399 | -0.004086 |
| 5 2 3 1 | 6 2 1 2 | 13 4 | (-) 414 | 0.003055 |
| 3 2 5 1 | 1 1 1 2 | 14 3 | (-) 400 | -0.003712 |
| 3 2 5 1 | 2 1 1 2 | 15 3 | (-) 401 | 0.004197 |
| 7 1 1 2 | 1 2 1 1 | 1 6 | (-) 432 | 0.003137 |
| 7 1 1 2 | 3 4 1 1 | 3 8 | (+) 464 | 0.005931 |
| 7 1 1 2 | 3 4 2 1 | 6 8 | (-) 467 | 0.004686 |
| 7 1 1 2 | 1 5 2 1 | 4 9 | (-) 480 | 0.003244 |
| 8 1 2 2 | 1 2 1 1 | 7 6 | (-) 438 | 0.003068 |
| 5 1 3 2 | 3 2 1 1 | 10 6 | (-) 441 | -0.003807 |
| 5 1 3 2 | 1 3 1 1 | 8 7 | (-) 454 | 0.005622 |
| 5 1 3 2 | 5 3 1 1 | 12 7 | (+) 458 | 0.003668 |
| 5 1 3 2 | 5 3 1 1 | 12 7 | (-) 458 | -0.013580 |
| 5 1 3 2 | 6 3 1 1 | 13 7 | (+) 459 | -0.003544 |
| 5 1 3 2 | 6 3 1 1 | 13 7 | (-) 459 | -0.004535 |
| 5 1 3 2 | 3 4 1 1 | 10 8 | (+) 471 | 0.004006 |
| 5 1 3 2 | 3 4 1 1 | 10 8 | (-) 471 | -0.006266 |
| 5 1 3 2 | 4 4 1 1 | 11 8 | (+) 472 | 0.002958 |
| 5 1 3 2 | 1 5 1 1 | 8 9 | (-) 484 | -0.005300 |
| 3 1 5 2 | 1 2 1 1 | 14 6 | (-) 445 | 0.010895 |
| 3 1 5 2 | 1 5 1 1 | 14 9 | (-) 490 | -0.003375 |
| 7 4 1 3 | 2 1 2 1 | 5 10 | (-) 496 | -0.004140 |
| 7 4 1 3 | 3 1 2 1 | 6 10 | (+) 497 | 0.004211 |
| 5 6 3 5 | 6 3 1 1 | 13 13 | (-) 549 | 0.005079 |
| 8 1 1 1 | 1 1 1 2 | 1 6 | (-) 597 | -0.005880 |
| 8 1 1 1 | 1 2 1 2 | 1 7 | (-) 606 | 0.003814 |
| 8 1 1 1 | 1 2 2 2 | 2 7 | (-) 607 | 0.003720 |
| 8 1 1 1 | 1 4 1 2 | 1 9 | (-) 624 | -0.010306 |
| 7 1 2 1 | 3 5 1 1 | 5 5 | (+) 592 | -0.004342 |
| 7 1 2 1 | 1 1 1 2 | 3 6 | (+) 599 | 0.003144 |
| 7 1 2 1 | 1 1 1 2 | 3 6 | (-) 599 | 0.004209 |
| 7 1 2 1 | 2 2 1 2 | 4 7 | (-) 609 | 0.007007 |
| 7 1 2 1 | 1 3 1 2 | 3 8 | (+) 617 | -0.003263 |
| 7 1 2 1 | 1 3 1 2 | 3 8 | (-) 617 | 0.003101 |
| 7 1 2 1 | 2 3 1 2 | 4 8 | (+) 618 | 0.005410 |
| 7 1 2 1 | 2 3 1 2 | 4 8 | (-) 618 | -0.008146 |
| 7 1 2 1 | 1 4 1 2 | 3 9 | (-) 626 | -0.005915 |
| 7 1 2 1 | 2 4 1 2 | 4 9 | (-) 627 | 0.003950 |
| 7 1 2 1 | 3 4 1 2 | 5 9 | (-) 628 | -0.003532 |
| 6 1 3 1 | 2 5 1 1 | 7 5 | (+) 594 | 0.004789 |
| 6 1 3 1 | 2 5 1 1 | 7 5 | (-) 594 | 0.006657 |
| 6 1 3 1 | 1 1 1 2 | 6 6 | (-) 602 | 0.005489 |
| 6 1 3 1 | 2 1 1 2 | 7 6 | (-) 603 | 0.005881 |
| 6 1 3 1 | 2 2 1 2 | 7 7 | (-) 612 | -0.003004 |
| 6 1 3 1 | 3 3 1 2 | 8 8 | (-) 622 | -0.006466 |
| 4 1 5 1 | 1 1 1 2 | 9 6 | (-) 605 | 0.005074 |
| 8 2 1 2 | 1 2 2 1 | 2 12 | (+) 652 | -0.004342 |
| 7 2 2 2 | 2 2 1 1 | 4 12 | (+) 654 | -0.004789 |
| 7 2 2 2 | 2 2 1 1 | 4 12 | (-) 654 | -0.006657 |
| 6 2 3 2 | 2 2 1 1 | 7 12 | (-) 657 | -0.005880 |
| 4 2 5 2 | 1 2 1 1 | 9 12 | (+) 659 | -0.003144 |
| 4 2 5 2 | 1 2 1 1 | 9 12 | (-) 659 | -0.004209 |
| 8 3 1 3 | 1 2 1 1 | 1 14 | (-) 669 | -0.007007 |
| 7 3 2 3 | 1 1 1 1 | 3 13 | (+) 662 | -0.006968 |
| 7 3 2 3 | 2 1 1 1 | 4 13 | (+) 663 | 0.004233 |
| 7 3 2 3 | 2 1 1 1 | 4 13 | (-) 663 | 0.005074 |
| 7 3 2 3 | 3 1 1 1 | 5 13 | (-) 664 | 0.005489 |
| 7 3 2 3 | 2 2 1 1 | 4 14 | (-) 672 | -0.003004 |
| 6 3 3 3 | 1 1 1 1 | 6 13 | (-) 665 | 0.005881 |
| 6 3 3 3 | 2 1 1 1 | 7 13 | (-) 666 | 0.003814 |
| 6 3 3 3 | 3 1 1 1 | 8 13 | (-) 667 | 0.003720 |
| 4 3 5 3 | 1 2 1 1 | 9 14 | (+) 677 | -0.003263 |
| 4 3 5 3 | 1 2 1 1 | 9 14 | (-) 677 | 0.003101 |
| 8 5 1 5 | 1 1 1 1 | 1 15 | (+) 678 | 0.005410 |
| 8 5 1 5 | 1 1 1 1 | 1 15 | (-) 678 | -0.008146 |
| 8 5 1 5 | 1 2 1 1 | 1 16 | (-) 687 | 0.003950 |
| 8 5 1 5 | 1 2 2 1 | 2 16 | (-) 688 | -0.003532 |
| 7 5 2 5 | 3 1 1 1 | 5 15 | (+) 682 | 0.003041 |
| 7 5 2 5 | 3 1 1 1 | 5 15 | (-) 682 | -0.010306 |
| 6 5 3 5 | 2 1 1 1 | 7 15 | (-) 684 | -0.006466 |
| 4 5 5 5 | 1 1 1 1 | 9 15 | (-) 686 | -0.005915 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9889
Printed all single excitations greater than 0.199453
Printed all double excitations greater than 0.002955
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.7507 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9413 %
Double Excitation Contribution (+/-): 0.1161 % / 0.9426 %
||T1||/||T2|| : 9.6673
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 | | 0.697575 |
| 7 2 | 1 1 | 3 | | -0.697575 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | -0.039422 |
| 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | -0.023833 |
| 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | 0.039422 |
| 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | 0.023833 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9887
Printed all single excitations greater than 0.198939
Printed all double excitations greater than 0.020578
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.9169 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.1579 %
Double Excitation Contribution (+/-): 0.4191 % / 98.4229 %
||T1||/||T2|| : 0.1082
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 | | -0.060968 |
| 8 1 | 1 2 | 2 | | 0.088405 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | 0.689811 |
| 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | 0.689812 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9814
Printed all single excitations greater than 0.021521
Printed all double excitations greater than 0.198839
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= 0.395080
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.366426 9.970951
2 0.397056 10.804442
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= 0.397056
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.366421 9.970811
2 0.397049 10.804263
Converged root to diff. 0.000007 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -108.873590803761971
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.9708 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4569 %
Double Excitation Contribution (+/-): 0.0905 % / 0.4527 %
||T1||/||T2|| : 13.5320
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 | | 0.697618 |
| 7 2 | 1 1 | 3 | | 0.697618 |
+-----------------------------------------------------------------------------+
| 7 4 3 1 | 2 1 1 1 | 17 1 | (-) 17 | -0.003984 |
| 1 4 5 1 | 1 1 1 1 | 19 1 | (-) 19 | -0.003984 |
| 5 3 1 2 | 6 1 1 1 | 6 3 | (-) 52 | 0.005143 |
| 5 3 1 2 | 1 1 2 1 | 7 3 | (-) 53 | -0.005466 |
| 5 3 1 2 | 2 1 2 1 | 8 3 | (-) 54 | 0.005143 |
| 5 3 1 2 | 3 1 2 1 | 9 3 | (-) 55 | -0.005466 |
| 7 3 3 2 | 1 2 1 1 | 16 4 | (+) 85 | -0.003476 |
| 7 3 3 2 | 3 2 1 1 | 18 4 | (-) 87 | 0.005680 |
| 1 3 5 2 | 1 2 1 1 | 19 4 | (-) 88 | -0.006568 |
| 1 3 5 2 | 2 2 1 1 | 20 4 | (-) 89 | 0.009336 |
| 1 3 5 2 | 3 2 1 1 | 21 4 | (-) 90 | -0.008649 |
| 5 2 1 3 | 2 1 1 1 | 2 5 | (-) 94 | 0.004224 |
| 5 2 1 3 | 3 1 1 1 | 3 5 | (-) 95 | -0.002965 |
| 5 2 1 3 | 4 1 1 1 | 4 5 | (-) 96 | 0.007511 |
| 5 2 1 3 | 5 1 1 1 | 5 5 | (-) 97 | -0.003670 |
| 5 2 1 3 | 1 2 1 1 | 1 6 | (-) 116 | -0.003670 |
| 5 2 1 3 | 2 2 1 1 | 2 6 | (-) 117 | 0.004224 |
| 5 2 1 3 | 3 2 1 1 | 3 6 | (-) 118 | -0.002965 |
| 6 2 2 3 | 2 1 1 1 | 14 5 | (+) 106 | -0.003476 |
| 7 2 3 3 | 1 1 1 1 | 16 5 | (+) 108 | 0.006867 |
| 7 2 3 3 | 1 1 1 1 | 16 5 | (-) 108 | 0.009336 |
| 7 2 3 3 | 2 1 1 1 | 17 5 | (+) 109 | -0.004192 |
| 7 2 3 3 | 2 1 1 1 | 17 5 | (-) 109 | -0.008649 |
| 7 2 3 3 | 3 1 1 1 | 18 5 | (-) 110 | 0.005680 |
| 1 2 5 3 | 1 1 1 1 | 19 5 | (-) 111 | -0.006568 |
| 1 2 5 3 | 5 1 1 1 | 23 5 | (+) 115 | -0.003024 |
| 1 2 5 3 | 5 1 1 1 | 23 5 | (-) 115 | 0.007511 |
| 1 2 5 3 | 3 2 1 1 | 21 6 | (-) 136 | -0.005141 |
| 1 2 5 3 | 4 2 1 1 | 22 6 | (-) 137 | 0.004099 |
| 1 2 5 3 | 5 2 1 1 | 23 6 | (-) 138 | -0.005141 |
| 5 8 1 5 | 1 1 1 1 | 1 7 | (-) 139 | 0.004099 |
| 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 162 | 0.004242 |
| 6 3 1 1 | 2 1 1 1 | 2 1 | (-) 163 | 0.004719 |
| 6 3 1 1 | 3 1 1 1 | 3 1 | (-) 164 | -0.002977 |
| 6 3 1 1 | 1 1 2 1 | 4 1 | (-) 165 | -0.005475 |
| 6 3 1 1 | 2 1 2 1 | 5 1 | (-) 166 | -0.011371 |
| 6 3 1 1 | 3 1 2 1 | 6 1 | (-) 167 | -0.003378 |
| 6 3 1 1 | 1 2 1 2 | 1 4 | (-) 207 | 0.004188 |
| 6 3 1 1 | 3 2 1 2 | 3 4 | (-) 209 | 0.003218 |
| 5 3 2 1 | 2 1 1 1 | 8 1 | (-) 169 | -0.004267 |
| 5 3 2 1 | 3 1 1 1 | 9 1 | (-) 170 | 0.003716 |
| 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | -0.005596 |
| 5 3 2 1 | 6 1 1 1 | 12 1 | (-) 173 | -0.003456 |
| 5 3 2 1 | 5 1 1 2 | 11 3 | (+) 202 | -0.003711 |
| 8 3 3 1 | 1 1 1 2 | 13 3 | (-) 204 | -0.004087 |
| 2 3 5 1 | 1 1 1 2 | 14 3 | (-) 205 | -0.007089 |
| 2 3 5 1 | 2 1 1 2 | 15 3 | (-) 206 | -0.003689 |
| 2 3 5 1 | 1 2 1 2 | 14 4 | (-) 220 | 0.003049 |
| 6 1 1 3 | 1 1 1 1 | 1 6 | (-) 237 | 0.003136 |
| 6 1 1 3 | 2 2 2 1 | 5 7 | (+) 256 | 0.005939 |
| 6 1 1 3 | 1 4 1 1 | 1 9 | (-) 282 | 0.003380 |
| 6 1 1 3 | 2 4 1 1 | 2 9 | (-) 283 | 0.004138 |
| 5 1 2 3 | 5 1 1 1 | 11 6 | (-) 247 | -0.005616 |
| 5 1 2 3 | 3 2 1 1 | 9 7 | (-) 260 | -0.004684 |
| 5 1 2 3 | 6 2 1 1 | 12 7 | (+) 263 | 0.003944 |
| 5 1 2 3 | 6 2 1 1 | 12 7 | (-) 263 | -0.006218 |
| 5 1 2 3 | 1 3 1 1 | 7 8 | (-) 273 | -0.003244 |
| 5 1 2 3 | 4 3 1 1 | 10 8 | (-) 276 | -0.005278 |
| 5 1 2 3 | 2 4 1 1 | 8 9 | (+) 289 | -0.004206 |
| 8 1 3 3 | 1 2 1 1 | 13 7 | (+) 264 | 0.002955 |
| 2 1 5 3 | 1 1 1 1 | 14 6 | (+) 250 | 0.003591 |
| 2 1 5 3 | 1 1 1 1 | 14 6 | (-) 250 | -0.013466 |
| 2 1 5 3 | 2 1 1 1 | 15 6 | (+) 251 | -0.003533 |
| 2 1 5 3 | 2 1 1 1 | 15 6 | (-) 251 | -0.004510 |
| 6 7 1 5 | 2 2 1 1 | 2 12 | (-) 328 | 0.010872 |
| 5 7 2 5 | 4 1 1 1 | 10 11 | (-) 321 | 0.003068 |
| 8 7 3 5 | 1 3 1 1 | 13 13 | (-) 354 | 0.005076 |
| 2 7 5 5 | 1 1 1 1 | 14 11 | (-) 325 | 0.003803 |
| 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 357 | 0.004242 |
| 7 2 1 1 | 2 1 1 1 | 2 1 | (-) 358 | 0.004719 |
| 7 2 1 1 | 3 1 1 1 | 3 1 | (-) 359 | -0.002977 |
| 7 2 1 1 | 1 1 2 1 | 4 1 | (-) 360 | -0.005475 |
| 7 2 1 1 | 2 1 2 1 | 5 1 | (-) 361 | -0.003378 |
| 7 2 1 1 | 2 2 1 2 | 2 4 | (-) 403 | 0.003218 |
| 7 2 1 1 | 1 2 2 2 | 4 4 | (-) 405 | -0.007089 |
| 8 2 2 1 | 1 1 1 1 | 7 1 | (-) 363 | 0.004267 |
| 5 2 3 1 | 1 1 1 1 | 8 1 | (-) 364 | 0.003716 |
| 5 2 3 1 | 3 1 1 1 | 10 1 | (-) 366 | -0.011371 |
| 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | -0.005596 |
| 5 2 3 1 | 5 1 1 1 | 12 1 | (-) 368 | -0.003456 |
| 5 2 3 1 | 4 1 1 2 | 11 3 | (+) 397 | -0.003711 |
| 5 2 3 1 | 6 1 1 2 | 13 3 | (-) 399 | -0.004087 |
| 5 2 3 1 | 6 2 1 2 | 13 4 | (-) 414 | 0.003049 |
| 3 2 5 1 | 1 1 1 2 | 14 3 | (-) 400 | -0.003689 |
| 3 2 5 1 | 2 1 1 2 | 15 3 | (-) 401 | 0.004188 |
| 7 1 1 2 | 1 2 1 1 | 1 6 | (-) 432 | 0.003136 |
| 7 1 1 2 | 3 4 1 1 | 3 8 | (+) 464 | 0.005939 |
| 7 1 1 2 | 3 4 2 1 | 6 8 | (-) 467 | 0.004684 |
| 7 1 1 2 | 1 5 2 1 | 4 9 | (-) 480 | 0.003244 |
| 8 1 2 2 | 1 2 1 1 | 7 6 | (-) 438 | 0.003068 |
| 5 1 3 2 | 3 2 1 1 | 10 6 | (-) 441 | -0.003803 |
| 5 1 3 2 | 1 3 1 1 | 8 7 | (-) 454 | 0.005616 |
| 5 1 3 2 | 5 3 1 1 | 12 7 | (+) 458 | 0.003591 |
| 5 1 3 2 | 5 3 1 1 | 12 7 | (-) 458 | -0.013466 |
| 5 1 3 2 | 6 3 1 1 | 13 7 | (+) 459 | -0.003533 |
| 5 1 3 2 | 6 3 1 1 | 13 7 | (-) 459 | -0.004510 |
| 5 1 3 2 | 3 4 1 1 | 10 8 | (+) 471 | 0.003944 |
| 5 1 3 2 | 3 4 1 1 | 10 8 | (-) 471 | -0.006218 |
| 5 1 3 2 | 4 4 1 1 | 11 8 | (+) 472 | 0.002955 |
| 5 1 3 2 | 1 5 1 1 | 8 9 | (-) 484 | -0.005278 |
| 3 1 5 2 | 1 2 1 1 | 14 6 | (-) 445 | 0.010872 |
| 3 1 5 2 | 1 5 1 1 | 14 9 | (-) 490 | -0.003380 |
| 7 4 1 3 | 2 1 2 1 | 5 10 | (-) 496 | -0.004138 |
| 7 4 1 3 | 3 1 2 1 | 6 10 | (+) 497 | 0.004206 |
| 5 6 3 5 | 6 3 1 1 | 13 13 | (-) 549 | 0.005076 |
| 8 1 1 1 | 1 1 1 2 | 1 6 | (-) 597 | -0.005806 |
| 8 1 1 1 | 1 2 1 2 | 1 7 | (-) 606 | 0.003769 |
| 8 1 1 1 | 1 2 2 2 | 2 7 | (-) 607 | 0.003697 |
| 8 1 1 1 | 1 4 1 2 | 1 9 | (-) 624 | -0.010261 |
| 7 1 2 1 | 3 5 1 1 | 5 5 | (+) 592 | -0.004334 |
| 7 1 2 1 | 1 1 1 2 | 3 6 | (+) 599 | 0.003145 |
| 7 1 2 1 | 1 1 1 2 | 3 6 | (-) 599 | 0.004196 |
| 7 1 2 1 | 2 2 1 2 | 4 7 | (-) 609 | 0.006992 |
| 7 1 2 1 | 1 3 1 2 | 3 8 | (+) 617 | -0.003252 |
| 7 1 2 1 | 1 3 1 2 | 3 8 | (-) 617 | 0.003088 |
| 7 1 2 1 | 2 3 1 2 | 4 8 | (+) 618 | 0.005390 |
| 7 1 2 1 | 2 3 1 2 | 4 8 | (-) 618 | -0.008123 |
| 7 1 2 1 | 1 4 1 2 | 3 9 | (-) 626 | -0.005895 |
| 7 1 2 1 | 2 4 1 2 | 4 9 | (-) 627 | 0.003949 |
| 7 1 2 1 | 3 4 1 2 | 5 9 | (-) 628 | -0.003526 |
| 6 1 3 1 | 2 5 1 1 | 7 5 | (+) 594 | 0.004784 |
| 6 1 3 1 | 2 5 1 1 | 7 5 | (-) 594 | 0.006642 |
| 6 1 3 1 | 1 1 1 2 | 6 6 | (-) 602 | 0.005371 |
| 6 1 3 1 | 2 1 1 2 | 7 6 | (-) 603 | 0.005934 |
| 6 1 3 1 | 2 2 1 2 | 7 7 | (-) 612 | -0.002998 |
| 6 1 3 1 | 3 3 1 2 | 8 8 | (-) 622 | -0.006437 |
| 4 1 5 1 | 1 1 1 2 | 9 6 | (-) 605 | 0.005129 |
| 8 2 1 2 | 1 2 2 1 | 2 12 | (+) 652 | -0.004334 |
| 7 2 2 2 | 2 2 1 1 | 4 12 | (+) 654 | -0.004784 |
| 7 2 2 2 | 2 2 1 1 | 4 12 | (-) 654 | -0.006642 |
| 6 2 3 2 | 2 2 1 1 | 7 12 | (-) 657 | -0.005806 |
| 4 2 5 2 | 1 2 1 1 | 9 12 | (+) 659 | -0.003145 |
| 4 2 5 2 | 1 2 1 1 | 9 12 | (-) 659 | -0.004196 |
| 8 3 1 3 | 1 2 1 1 | 1 14 | (-) 669 | -0.006992 |
| 7 3 2 3 | 1 1 1 1 | 3 13 | (+) 662 | -0.006867 |
| 7 3 2 3 | 2 1 1 1 | 4 13 | (+) 663 | 0.004192 |
| 7 3 2 3 | 2 1 1 1 | 4 13 | (-) 663 | 0.005129 |
| 7 3 2 3 | 3 1 1 1 | 5 13 | (-) 664 | 0.005371 |
| 7 3 2 3 | 2 2 1 1 | 4 14 | (-) 672 | -0.002998 |
| 6 3 3 3 | 1 1 1 1 | 6 13 | (-) 665 | 0.005934 |
| 6 3 3 3 | 2 1 1 1 | 7 13 | (-) 666 | 0.003769 |
| 6 3 3 3 | 3 1 1 1 | 8 13 | (-) 667 | 0.003697 |
| 4 3 5 3 | 1 2 1 1 | 9 14 | (+) 677 | -0.003252 |
| 4 3 5 3 | 1 2 1 1 | 9 14 | (-) 677 | 0.003088 |
| 8 5 1 5 | 1 1 1 1 | 1 15 | (+) 678 | 0.005390 |
| 8 5 1 5 | 1 1 1 1 | 1 15 | (-) 678 | -0.008123 |
| 8 5 1 5 | 1 2 1 1 | 1 16 | (-) 687 | 0.003949 |
| 8 5 1 5 | 1 2 2 1 | 2 16 | (-) 688 | -0.003526 |
| 7 5 2 5 | 3 1 1 1 | 5 15 | (+) 682 | 0.003024 |
| 7 5 2 5 | 3 1 1 1 | 5 15 | (-) 682 | -0.010261 |
| 6 5 3 5 | 2 1 1 1 | 7 15 | (-) 684 | -0.006437 |
| 4 5 5 5 | 1 1 1 1 | 9 15 | (-) 686 | -0.005895 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9889
Printed all single excitations greater than 0.199456
Printed all double excitations greater than 0.002948
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.8043 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9662 %
Double Excitation Contribution (+/-): 0.1151 % / 0.9187 %
||T1||/||T2|| : 9.7841
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 | | 0.697614 |
| 7 2 | 1 1 | 3 | | -0.697614 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | -0.038191 |
| 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | -0.023608 |
| 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | 0.038191 |
| 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | 0.023608 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9886
Printed all single excitations greater than 0.198964
Printed all double excitations greater than 0.020335
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.366421
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.366499 9.972957
Converged root to diff. -0.000079 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -108.904140746283588
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.9730 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4569 %
Double Excitation Contribution (+/-): 0.0905 % / 0.4527 %
||T1||/||T2|| : 13.5320
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 | | 0.697618 |
| 7 2 | 1 1 | 3 | | 0.697618 |
+-----------------------------------------------------------------------------+
| 7 4 3 1 | 2 1 1 1 | 17 1 | (-) 17 | -0.003984 |
| 1 4 5 1 | 1 1 1 1 | 19 1 | (-) 19 | -0.003984 |
| 5 3 1 2 | 6 1 1 1 | 6 3 | (-) 52 | 0.005143 |
| 5 3 1 2 | 1 1 2 1 | 7 3 | (-) 53 | -0.005466 |
| 5 3 1 2 | 2 1 2 1 | 8 3 | (-) 54 | 0.005143 |
| 5 3 1 2 | 3 1 2 1 | 9 3 | (-) 55 | -0.005466 |
| 7 3 3 2 | 1 2 1 1 | 16 4 | (+) 85 | -0.003476 |
| 7 3 3 2 | 3 2 1 1 | 18 4 | (-) 87 | 0.005680 |
| 1 3 5 2 | 1 2 1 1 | 19 4 | (-) 88 | -0.006568 |
| 1 3 5 2 | 2 2 1 1 | 20 4 | (-) 89 | 0.009336 |
| 1 3 5 2 | 3 2 1 1 | 21 4 | (-) 90 | -0.008649 |
| 5 2 1 3 | 2 1 1 1 | 2 5 | (-) 94 | 0.004224 |
| 5 2 1 3 | 3 1 1 1 | 3 5 | (-) 95 | -0.002965 |
| 5 2 1 3 | 4 1 1 1 | 4 5 | (-) 96 | 0.007511 |
| 5 2 1 3 | 5 1 1 1 | 5 5 | (-) 97 | -0.003670 |
| 5 2 1 3 | 1 2 1 1 | 1 6 | (-) 116 | -0.003670 |
| 5 2 1 3 | 2 2 1 1 | 2 6 | (-) 117 | 0.004224 |
| 5 2 1 3 | 3 2 1 1 | 3 6 | (-) 118 | -0.002965 |
| 6 2 2 3 | 2 1 1 1 | 14 5 | (+) 106 | -0.003476 |
| 7 2 3 3 | 1 1 1 1 | 16 5 | (+) 108 | 0.006867 |
| 7 2 3 3 | 1 1 1 1 | 16 5 | (-) 108 | 0.009336 |
| 7 2 3 3 | 2 1 1 1 | 17 5 | (+) 109 | -0.004192 |
| 7 2 3 3 | 2 1 1 1 | 17 5 | (-) 109 | -0.008649 |
| 7 2 3 3 | 3 1 1 1 | 18 5 | (-) 110 | 0.005680 |
| 1 2 5 3 | 1 1 1 1 | 19 5 | (-) 111 | -0.006568 |
| 1 2 5 3 | 5 1 1 1 | 23 5 | (+) 115 | -0.003024 |
| 1 2 5 3 | 5 1 1 1 | 23 5 | (-) 115 | 0.007511 |
| 1 2 5 3 | 3 2 1 1 | 21 6 | (-) 136 | -0.005141 |
| 1 2 5 3 | 4 2 1 1 | 22 6 | (-) 137 | 0.004099 |
| 1 2 5 3 | 5 2 1 1 | 23 6 | (-) 138 | -0.005141 |
| 5 8 1 5 | 1 1 1 1 | 1 7 | (-) 139 | 0.004099 |
| 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 162 | 0.004242 |
| 6 3 1 1 | 2 1 1 1 | 2 1 | (-) 163 | 0.004719 |
| 6 3 1 1 | 3 1 1 1 | 3 1 | (-) 164 | -0.002977 |
| 6 3 1 1 | 1 1 2 1 | 4 1 | (-) 165 | -0.005475 |
| 6 3 1 1 | 2 1 2 1 | 5 1 | (-) 166 | -0.011371 |
| 6 3 1 1 | 3 1 2 1 | 6 1 | (-) 167 | -0.003378 |
| 6 3 1 1 | 1 2 1 2 | 1 4 | (-) 207 | 0.004188 |
| 6 3 1 1 | 3 2 1 2 | 3 4 | (-) 209 | 0.003218 |
| 5 3 2 1 | 2 1 1 1 | 8 1 | (-) 169 | -0.004267 |
| 5 3 2 1 | 3 1 1 1 | 9 1 | (-) 170 | 0.003716 |
| 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | -0.005596 |
| 5 3 2 1 | 6 1 1 1 | 12 1 | (-) 173 | -0.003456 |
| 5 3 2 1 | 5 1 1 2 | 11 3 | (+) 202 | -0.003711 |
| 8 3 3 1 | 1 1 1 2 | 13 3 | (-) 204 | -0.004087 |
| 2 3 5 1 | 1 1 1 2 | 14 3 | (-) 205 | -0.007089 |
| 2 3 5 1 | 2 1 1 2 | 15 3 | (-) 206 | -0.003689 |
| 2 3 5 1 | 1 2 1 2 | 14 4 | (-) 220 | 0.003049 |
| 6 1 1 3 | 1 1 1 1 | 1 6 | (-) 237 | 0.003136 |
| 6 1 1 3 | 2 2 2 1 | 5 7 | (+) 256 | 0.005939 |
| 6 1 1 3 | 1 4 1 1 | 1 9 | (-) 282 | 0.003380 |
| 6 1 1 3 | 2 4 1 1 | 2 9 | (-) 283 | 0.004138 |
| 5 1 2 3 | 5 1 1 1 | 11 6 | (-) 247 | -0.005616 |
| 5 1 2 3 | 3 2 1 1 | 9 7 | (-) 260 | -0.004684 |
| 5 1 2 3 | 6 2 1 1 | 12 7 | (+) 263 | 0.003944 |
| 5 1 2 3 | 6 2 1 1 | 12 7 | (-) 263 | -0.006218 |
| 5 1 2 3 | 1 3 1 1 | 7 8 | (-) 273 | -0.003244 |
| 5 1 2 3 | 4 3 1 1 | 10 8 | (-) 276 | -0.005278 |
| 5 1 2 3 | 2 4 1 1 | 8 9 | (+) 289 | -0.004206 |
| 8 1 3 3 | 1 2 1 1 | 13 7 | (+) 264 | 0.002955 |
| 2 1 5 3 | 1 1 1 1 | 14 6 | (+) 250 | 0.003591 |
| 2 1 5 3 | 1 1 1 1 | 14 6 | (-) 250 | -0.013466 |
| 2 1 5 3 | 2 1 1 1 | 15 6 | (+) 251 | -0.003533 |
| 2 1 5 3 | 2 1 1 1 | 15 6 | (-) 251 | -0.004510 |
| 6 7 1 5 | 2 2 1 1 | 2 12 | (-) 328 | 0.010872 |
| 5 7 2 5 | 4 1 1 1 | 10 11 | (-) 321 | 0.003068 |
| 8 7 3 5 | 1 3 1 1 | 13 13 | (-) 354 | 0.005076 |
| 2 7 5 5 | 1 1 1 1 | 14 11 | (-) 325 | 0.003803 |
| 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 357 | 0.004242 |
| 7 2 1 1 | 2 1 1 1 | 2 1 | (-) 358 | 0.004719 |
| 7 2 1 1 | 3 1 1 1 | 3 1 | (-) 359 | -0.002977 |
| 7 2 1 1 | 1 1 2 1 | 4 1 | (-) 360 | -0.005475 |
| 7 2 1 1 | 2 1 2 1 | 5 1 | (-) 361 | -0.003378 |
| 7 2 1 1 | 2 2 1 2 | 2 4 | (-) 403 | 0.003218 |
| 7 2 1 1 | 1 2 2 2 | 4 4 | (-) 405 | -0.007089 |
| 8 2 2 1 | 1 1 1 1 | 7 1 | (-) 363 | 0.004267 |
| 5 2 3 1 | 1 1 1 1 | 8 1 | (-) 364 | 0.003716 |
| 5 2 3 1 | 3 1 1 1 | 10 1 | (-) 366 | -0.011371 |
| 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | -0.005596 |
| 5 2 3 1 | 5 1 1 1 | 12 1 | (-) 368 | -0.003456 |
| 5 2 3 1 | 4 1 1 2 | 11 3 | (+) 397 | -0.003711 |
| 5 2 3 1 | 6 1 1 2 | 13 3 | (-) 399 | -0.004087 |
| 5 2 3 1 | 6 2 1 2 | 13 4 | (-) 414 | 0.003049 |
| 3 2 5 1 | 1 1 1 2 | 14 3 | (-) 400 | -0.003689 |
| 3 2 5 1 | 2 1 1 2 | 15 3 | (-) 401 | 0.004188 |
| 7 1 1 2 | 1 2 1 1 | 1 6 | (-) 432 | 0.003136 |
| 7 1 1 2 | 3 4 1 1 | 3 8 | (+) 464 | 0.005939 |
| 7 1 1 2 | 3 4 2 1 | 6 8 | (-) 467 | 0.004684 |
| 7 1 1 2 | 1 5 2 1 | 4 9 | (-) 480 | 0.003244 |
| 8 1 2 2 | 1 2 1 1 | 7 6 | (-) 438 | 0.003068 |
| 5 1 3 2 | 3 2 1 1 | 10 6 | (-) 441 | -0.003803 |
| 5 1 3 2 | 1 3 1 1 | 8 7 | (-) 454 | 0.005616 |
| 5 1 3 2 | 5 3 1 1 | 12 7 | (+) 458 | 0.003591 |
| 5 1 3 2 | 5 3 1 1 | 12 7 | (-) 458 | -0.013466 |
| 5 1 3 2 | 6 3 1 1 | 13 7 | (+) 459 | -0.003533 |
| 5 1 3 2 | 6 3 1 1 | 13 7 | (-) 459 | -0.004510 |
| 5 1 3 2 | 3 4 1 1 | 10 8 | (+) 471 | 0.003944 |
| 5 1 3 2 | 3 4 1 1 | 10 8 | (-) 471 | -0.006218 |
| 5 1 3 2 | 4 4 1 1 | 11 8 | (+) 472 | 0.002955 |
| 5 1 3 2 | 1 5 1 1 | 8 9 | (-) 484 | -0.005278 |
| 3 1 5 2 | 1 2 1 1 | 14 6 | (-) 445 | 0.010872 |
| 3 1 5 2 | 1 5 1 1 | 14 9 | (-) 490 | -0.003380 |
| 7 4 1 3 | 2 1 2 1 | 5 10 | (-) 496 | -0.004138 |
| 7 4 1 3 | 3 1 2 1 | 6 10 | (+) 497 | 0.004206 |
| 5 6 3 5 | 6 3 1 1 | 13 13 | (-) 549 | 0.005076 |
| 8 1 1 1 | 1 1 1 2 | 1 6 | (-) 597 | -0.005806 |
| 8 1 1 1 | 1 2 1 2 | 1 7 | (-) 606 | 0.003769 |
| 8 1 1 1 | 1 2 2 2 | 2 7 | (-) 607 | 0.003697 |
| 8 1 1 1 | 1 4 1 2 | 1 9 | (-) 624 | -0.010261 |
| 7 1 2 1 | 3 5 1 1 | 5 5 | (+) 592 | -0.004334 |
| 7 1 2 1 | 1 1 1 2 | 3 6 | (+) 599 | 0.003145 |
| 7 1 2 1 | 1 1 1 2 | 3 6 | (-) 599 | 0.004196 |
| 7 1 2 1 | 2 2 1 2 | 4 7 | (-) 609 | 0.006992 |
| 7 1 2 1 | 1 3 1 2 | 3 8 | (+) 617 | -0.003252 |
| 7 1 2 1 | 1 3 1 2 | 3 8 | (-) 617 | 0.003088 |
| 7 1 2 1 | 2 3 1 2 | 4 8 | (+) 618 | 0.005390 |
| 7 1 2 1 | 2 3 1 2 | 4 8 | (-) 618 | -0.008123 |
| 7 1 2 1 | 1 4 1 2 | 3 9 | (-) 626 | -0.005895 |
| 7 1 2 1 | 2 4 1 2 | 4 9 | (-) 627 | 0.003949 |
| 7 1 2 1 | 3 4 1 2 | 5 9 | (-) 628 | -0.003526 |
| 6 1 3 1 | 2 5 1 1 | 7 5 | (+) 594 | 0.004784 |
| 6 1 3 1 | 2 5 1 1 | 7 5 | (-) 594 | 0.006642 |
| 6 1 3 1 | 1 1 1 2 | 6 6 | (-) 602 | 0.005371 |
| 6 1 3 1 | 2 1 1 2 | 7 6 | (-) 603 | 0.005934 |
| 6 1 3 1 | 2 2 1 2 | 7 7 | (-) 612 | -0.002998 |
| 6 1 3 1 | 3 3 1 2 | 8 8 | (-) 622 | -0.006437 |
| 4 1 5 1 | 1 1 1 2 | 9 6 | (-) 605 | 0.005129 |
| 8 2 1 2 | 1 2 2 1 | 2 12 | (+) 652 | -0.004334 |
| 7 2 2 2 | 2 2 1 1 | 4 12 | (+) 654 | -0.004784 |
| 7 2 2 2 | 2 2 1 1 | 4 12 | (-) 654 | -0.006642 |
| 6 2 3 2 | 2 2 1 1 | 7 12 | (-) 657 | -0.005806 |
| 4 2 5 2 | 1 2 1 1 | 9 12 | (+) 659 | -0.003145 |
| 4 2 5 2 | 1 2 1 1 | 9 12 | (-) 659 | -0.004196 |
| 8 3 1 3 | 1 2 1 1 | 1 14 | (-) 669 | -0.006992 |
| 7 3 2 3 | 1 1 1 1 | 3 13 | (+) 662 | -0.006867 |
| 7 3 2 3 | 2 1 1 1 | 4 13 | (+) 663 | 0.004192 |
| 7 3 2 3 | 2 1 1 1 | 4 13 | (-) 663 | 0.005129 |
| 7 3 2 3 | 3 1 1 1 | 5 13 | (-) 664 | 0.005371 |
| 7 3 2 3 | 2 2 1 1 | 4 14 | (-) 672 | -0.002998 |
| 6 3 3 3 | 1 1 1 1 | 6 13 | (-) 665 | 0.005934 |
| 6 3 3 3 | 2 1 1 1 | 7 13 | (-) 666 | 0.003769 |
| 6 3 3 3 | 3 1 1 1 | 8 13 | (-) 667 | 0.003697 |
| 4 3 5 3 | 1 2 1 1 | 9 14 | (+) 677 | -0.003252 |
| 4 3 5 3 | 1 2 1 1 | 9 14 | (-) 677 | 0.003088 |
| 8 5 1 5 | 1 1 1 1 | 1 15 | (+) 678 | 0.005390 |
| 8 5 1 5 | 1 1 1 1 | 1 15 | (-) 678 | -0.008123 |
| 8 5 1 5 | 1 2 1 1 | 1 16 | (-) 687 | 0.003949 |
| 8 5 1 5 | 1 2 2 1 | 2 16 | (-) 688 | -0.003526 |
| 7 5 2 5 | 3 1 1 1 | 5 15 | (+) 682 | 0.003024 |
| 7 5 2 5 | 3 1 1 1 | 5 15 | (-) 682 | -0.010261 |
| 6 5 3 5 | 2 1 1 1 | 7 15 | (-) 684 | -0.006437 |
| 4 5 5 5 | 1 1 1 1 | 9 15 | (-) 686 | -0.005895 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9889
Printed all single excitations greater than 0.199456
Printed all double excitations greater than 0.002948
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -108.9547361497
Total MP2 energy: -109.2539563460
Total CC2 energy: -109.2581769639
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.9507417 | 25.87100 | 208663.672 | 93.96 |
| ^1Ag | 2 | 1.0008411 | 27.23427 | 219659.221 | 95.95 |
| ^1Ag | 3 | 1.0664786 | 29.02036 | 234065.003 | 94.43 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.8841495 | 24.05893 | 194048.376 | 99.07 |
| ^3Ag | 2 | 0.9670730 | 26.31540 | 212247.992 | 98.76 |
| ^3Ag | 3 | 0.9993872 | 27.19471 | 219340.128 | 97.48 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.5452337 | 14.83656 | 119664.966 | 93.59 |
| ^1B3u | 2 | 1.0104404 | 27.49548 | 221766.024 | 95.11 |
| ^1B3u | 3 | 1.0666208 | 29.02423 | 234096.208 | 98.14 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.4402891 | 11.98088 | 96632.281 | 98.67 |
| ^3B3u | 2 | 0.9858140 | 26.82536 | 216361.154 | 98.57 |
| ^3B3u | 3 | 1.0251504 | 27.89576 | 224994.513 | 99.45 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.5452337 | 14.83656 | 119664.966 | 93.59 |
| ^1B2u | 2 | 1.0104404 | 27.49548 | 221766.024 | 95.11 |
| ^1B2u | 3 | 1.0666208 | 29.02423 | 234096.208 | 98.14 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.4402891 | 11.98088 | 96632.281 | 98.67 |
| ^3B2u | 2 | 0.9858140 | 26.82536 | 216361.154 | 98.57 |
| ^3B2u | 3 | 1.0251504 | 27.89576 | 224994.513 | 99.45 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 1.0745605 | 29.24028 | 235838.771 | 96.39 |
| ^1B1g | 2 | 1.0777911 | 29.32819 | 236547.808 | 96.75 |
| ^1B1g | 3 | 1.6198735 | 44.07900 | 355521.144 | 6.05 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 1.0528845 | 28.65045 | 231081.438 | 99.15 |
| ^3B1g | 2 | 1.0780794 | 29.33603 | 236611.078 | 99.00 |
| ^3B1g | 3 | 1.6228594 | 44.16025 | 356176.457 | 18.60 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.4384271 | 11.93021 | 96223.617 | 98.17 |
| ^1B1u | 2 | 0.6501514 | 17.69152 | 142691.741 | 97.90 |
| ^1B1u | 3 | 0.8297049 | 22.57742 | 182099.183 | 95.43 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.3333134 | 9.06992 | 73153.845 | 99.61 |
| ^3B1u | 2 | 0.3780180 | 10.28639 | 82965.362 | 99.58 |
| ^3B1u | 3 | 0.7833111 | 21.31498 | 171916.919 | 98.70 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.3778374 | 10.28148 | 82925.721 | 95.84 |
| ^1B2g | 2 | 0.9161801 | 24.93053 | 201078.289 | 97.12 |
| ^1B2g | 3 | 1.1113328 | 30.24090 | 243909.351 | 91.86 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.3245038 | 8.83020 | 71220.345 | 98.97 |
| ^3B2g | 2 | 0.8838580 | 24.05100 | 193984.401 | 99.25 |
| ^3B2g | 3 | 1.0950248 | 29.79714 | 240330.160 | 98.45 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.3778374 | 10.28148 | 82925.721 | 95.84 |
| ^1B3g | 2 | 0.9161801 | 24.93053 | 201078.289 | 97.12 |
| ^1B3g | 3 | 1.1113328 | 30.24090 | 243909.351 | 91.86 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.3245038 | 8.83020 | 71220.345 | 98.97 |
| ^3B3g | 2 | 0.8838580 | 24.05100 | 193984.401 | 99.25 |
| ^3B3g | 3 | 1.0950248 | 29.79714 | 240330.160 | 98.45 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.4186025 | 11.39075 | 91872.621 | 98.55 |
| ^1Au | 2 | 0.4384269 | 11.93020 | 96223.592 | 98.17 |
| ^1Au | 3 | 1.2594931 | 34.27255 | 276426.779 | 94.77 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.3780184 | 10.28640 | 82965.455 | 99.58 |
| ^3Au | 2 | 0.4155230 | 11.30696 | 91196.751 | 99.43 |
| ^3Au | 3 | 1.2443544 | 33.86061 | 273104.230 | 98.73 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -108.3074353126
2 ^1Ag -108.2573359036
3 ^1Ag -108.1916983296
1 ^3Ag -108.3740274988
2 ^3Ag -108.2911039477
3 ^3Ag -108.2587897967
1 ^1B3u -108.7129432563
2 ^1B3u -108.2477366003
3 ^1B3u -108.1915561474
1 ^3B3u -108.8178878924
2 ^3B3u -108.2723629995
3 ^3B3u -108.2330265238
1 ^1B2u -108.7129432563
2 ^1B2u -108.2477366003
3 ^1B2u -108.1915561474
1 ^3B2u -108.8178878924
2 ^3B2u -108.2723629995
3 ^3B2u -108.2330265238
1 ^1B1g -108.1836164485
2 ^1B1g -108.1803858393
3 ^1B1g -107.6383034293
1 ^3B1g -108.2052924499
2 ^3B1g -108.1800975580
3 ^3B1g -107.6353176023
1 ^1B1u -108.8197499018
2 ^1B1u -108.6080255472
3 ^1B1u -108.4284720313
1 ^3B1u -108.9248635180
2 ^3B1u -108.8801589570
3 ^3B1u -108.4748658399
1 ^1B2g -108.8803395733
2 ^1B2g -108.3419968580
3 ^1B2g -108.1468441798
1 ^3B2g -108.9336731902
2 ^3B2g -108.3743189914
3 ^3B2g -108.1631521715
1 ^1B3g -108.8803395733
2 ^1B3g -108.3419968580
3 ^1B3g -108.1468441798
1 ^3B3g -108.9336731902
2 ^3B3g -108.3743189914
3 ^3B3g -108.1631521715
1 ^1Au -108.8395744971
2 ^1Au -108.8197500155
3 ^1Au -107.9986838757
1 ^3Au -108.8801585311
2 ^3Au -108.8426539878
3 ^3Au -108.0138225216
Total SCF energy: -108.9547361497
Total RSTAR energy: -109.2581769639
Total CCSD energy: -109.2591596574
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.8112478 | 22.07517 | 178048.303 | 1.90 |
| ^1Ag | 2 | 0.8564024 | 23.30390 | 187958.605 | 7.27 |
| ^1Ag | 3 | 0.9496929 | 25.84246 | 208433.495 | 88.30 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.8129657 | 22.12192 | 178425.356 | 0.69 |
| ^3Ag | 2 | 0.8787752 | 23.91269 | 192868.870 | 98.48 |
| ^3Ag | 3 | 0.9624845 | 26.19054 | 211240.939 | 97.38 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.5274885 | 14.35369 | 115770.334 | 86.28 |
| ^1B3u | 2 | 0.8732187 | 23.76149 | 191649.356 | 8.66 |
| ^1B3u | 3 | 0.9373034 | 25.50532 | 205714.322 | 3.78 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.4341874 | 11.81484 | 95293.116 | 98.12 |
| ^3B3u | 2 | 0.7914000 | 21.53509 | 173692.215 | 3.45 |
| ^3B3u | 3 | 0.8659807 | 23.56453 | 190060.795 | 3.17 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.5274885 | 14.35369 | 115770.334 | 86.28 |
| ^1B2u | 2 | 0.8732187 | 23.76149 | 191649.356 | 8.66 |
| ^1B2u | 3 | 0.9373034 | 25.50532 | 205714.322 | 3.78 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.4341874 | 11.81484 | 95293.116 | 98.12 |
| ^3B2u | 2 | 0.7914000 | 21.53509 | 173692.215 | 3.45 |
| ^3B2u | 3 | 0.8659807 | 23.56453 | 190060.795 | 3.17 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.8364303 | 22.76043 | 183575.236 | 0.30 |
| ^1B1g | 2 | 0.8842109 | 24.06060 | 194061.852 | 0.00 |
| ^1B1g | 3 | 0.9623041 | 26.18563 | 211201.337 | 19.73 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.8070835 | 21.96186 | 177134.361 | 0.00 |
| ^3B1g | 2 | 0.8129661 | 22.12193 | 178425.431 | 0.69 |
| ^3B1g | 3 | 0.8708534 | 23.69713 | 191130.234 | 2.79 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.4273616 | 11.62910 | 93795.024 | 96.79 |
| ^1B1u | 2 | 0.6520831 | 17.74408 | 143115.696 | 97.07 |
| ^1B1u | 3 | 0.8324241 | 22.65141 | 182695.966 | 94.00 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.3188027 | 8.67506 | 69969.099 | 99.51 |
| ^3B1u | 2 | 0.3687625 | 10.03454 | 80934.023 | 99.48 |
| ^3B1u | 3 | 0.7785154 | 21.18448 | 170864.375 | 97.47 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.3757168 | 10.22377 | 82460.307 | 94.25 |
| ^1B2g | 2 | 0.8974757 | 24.42156 | 196973.151 | 90.92 |
| ^1B2g | 3 | 0.9607793 | 26.14414 | 210866.685 | 40.26 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.3216595 | 8.75280 | 70596.093 | 98.80 |
| ^3B2g | 2 | 0.8677734 | 23.61331 | 190454.240 | 97.69 |
| ^3B2g | 3 | 0.9115295 | 24.80398 | 200057.591 | 26.49 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.3757168 | 10.22377 | 82460.307 | 94.25 |
| ^1B3g | 2 | 0.8974757 | 24.42156 | 196973.151 | 90.92 |
| ^1B3g | 3 | 0.9607793 | 26.14414 | 210866.685 | 40.26 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.3216595 | 8.75280 | 70596.093 | 98.80 |
| ^3B3g | 2 | 0.8677734 | 23.61331 | 190454.240 | 97.69 |
| ^3B3g | 3 | 0.9115295 | 24.80398 | 200057.591 | 26.49 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.4121734 | 11.21581 | 90461.614 | 98.00 |
| ^1Au | 2 | 0.4273613 | 11.62909 | 93794.968 | 96.79 |
| ^1Au | 3 | 1.0648443 | 28.97589 | 233706.299 | 0.02 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.3687624 | 10.03453 | 80933.980 | 99.48 |
| ^3Au | 2 | 0.4026010 | 10.95533 | 88360.715 | 99.09 |
| ^3Au | 3 | 0.8847207 | 24.07447 | 194173.739 | 1.48 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -108.4479118911
2 ^1Ag -108.4027572310
3 ^1Ag -108.3094667697
1 ^3Ag -108.4461939092
2 ^3Ag -108.3803844200
3 ^3Ag -108.2966751130
1 ^1B3u -108.7316711978
2 ^1B3u -108.3859409340
3 ^1B3u -108.3218562332
1 ^3B3u -108.8249722691
2 ^3B3u -108.4677596866
3 ^3B3u -108.3931789510
1 ^1B2u -108.7316711978
2 ^1B2u -108.3859409340
3 ^1B2u -108.3218562332
1 ^3B2u -108.8249722691
2 ^3B2u -108.4677596866
3 ^3B2u -108.3931789510
1 ^1B1g -108.4227293318
2 ^1B1g -108.3749487933
3 ^1B1g -108.2968555524
1 ^3B1g -108.4520761176
2 ^3B1g -108.4461935690
3 ^3B1g -108.3883062284
1 ^1B1u -108.8317980780
2 ^1B1u -108.6070765595
3 ^1B1u -108.4267355795
1 ^3B1u -108.9403569806
2 ^3B1u -108.8903971119
3 ^3B1u -108.4806442754
1 ^1B2g -108.8834428492
2 ^1B2g -108.3616839391
3 ^1B2g -108.2983803394
1 ^3B2g -108.9375001855
2 ^3B2g -108.3913862839
3 ^3B2g -108.3476301967
1 ^1B3g -108.8834428492
2 ^1B3g -108.3616839391
3 ^1B3g -108.2983803394
1 ^3B3g -108.9375001855
2 ^3B3g -108.3913862839
3 ^3B3g -108.3476301967
1 ^1Au -108.8469862143
2 ^1Au -108.8317983362
3 ^1Au -108.1943154001
1 ^3Au -108.8903973070
2 ^3Au -108.8565586113
3 ^3Au -108.3744389953
Total SCF energy: -108.9547361497
Total RSTAR energy: -109.2591596574
Total CC3 energy: -109.2706401656
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.7413765 | 20.17388 | 162713.330 | 0.93 |
| ^1Ag | 2 | 0.7492443 | 20.38797 | 164440.112 | 0.41 |
| ^1Ag | 3 | 0.7768144 | 21.13819 | 170491.042 | 2.10 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.7459552 | 20.29847 | 163718.239 | 0.40 |
| ^3Ag | 2 | 0.8756553 | 23.82779 | 192184.123 | 97.89 |
| ^3Ag | 3 | 0.9137784 | 24.86517 | 200551.169 | 23.80 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.5210587 | 14.17873 | 114359.175 | 80.52 |
| ^1B3u | 2 | 0.7843748 | 21.34392 | 172150.362 | 11.05 |
| ^1B3u | 3 | 0.8502565 | 23.13666 | 186609.731 | 1.39 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.4334571 | 11.79497 | 95132.844 | 97.53 |
| ^3B3u | 2 | 0.7072698 | 19.24579 | 155227.768 | 1.99 |
| ^3B3u | 3 | 0.7675038 | 20.88484 | 168447.610 | 4.85 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.5210587 | 14.17873 | 114359.175 | 80.52 |
| ^1B2u | 2 | 0.7843748 | 21.34392 | 172150.362 | 11.05 |
| ^1B2u | 3 | 0.8502565 | 23.13666 | 186609.731 | 1.39 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.4334571 | 11.79497 | 95132.844 | 97.53 |
| ^3B2u | 2 | 0.7072698 | 19.24579 | 155227.768 | 1.99 |
| ^3B2u | 3 | 0.7675038 | 20.88484 | 168447.610 | 4.85 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.7492420 | 20.38791 | 164439.608 | 0.21 |
| ^1B1g | 2 | 0.8197540 | 22.30664 | 179915.197 | 0.00 |
| ^1B1g | 3 | 0.8884022 | 24.17465 | 194981.735 | 0.02 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.7179142 | 19.53544 | 157563.960 | 0.00 |
| ^3B1g | 2 | 0.7459549 | 20.29847 | 163718.184 | 0.40 |
| ^3B1g | 3 | 0.7983983 | 21.72552 | 175228.175 | 1.22 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.4216290 | 11.47311 | 92536.861 | 96.45 |
| ^1B1u | 2 | 0.6258665 | 17.03069 | 137361.809 | 96.73 |
| ^1B1u | 3 | 0.8291643 | 22.56271 | 181980.523 | 92.15 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.3184271 | 8.66484 | 69886.677 | 99.48 |
| ^3B1u | 2 | 0.3665060 | 9.97313 | 80438.762 | 99.46 |
| ^3B1u | 3 | 0.7699261 | 20.95075 | 168979.244 | 93.78 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.3742124 | 10.18284 | 82130.125 | 93.11 |
| ^1B2g | 2 | 0.8777950 | 23.88602 | 192653.735 | 61.34 |
| ^1B2g | 3 | 0.9038046 | 24.59377 | 198362.172 | 55.68 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.3203851 | 8.71812 | 70316.396 | 98.61 |
| ^3B2g | 2 | 0.8300128 | 22.58580 | 182166.752 | 20.52 |
| ^3B2g | 3 | 0.8581391 | 23.35115 | 188339.772 | 94.87 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.3742124 | 10.18284 | 82130.125 | 93.11 |
| ^1B3g | 2 | 0.8777950 | 23.88602 | 192653.735 | 61.34 |
| ^1B3g | 3 | 0.9038046 | 24.59377 | 198362.172 | 55.68 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.3203851 | 8.71812 | 70316.396 | 98.61 |
| ^3B3g | 2 | 0.8300128 | 22.58580 | 182166.752 | 20.52 |
| ^3B3g | 3 | 0.8581391 | 23.35115 | 188339.772 | 94.87 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.4079527 | 11.10096 | 89535.266 | 97.98 |
| ^1Au | 2 | 0.4216288 | 11.47310 | 92536.835 | 96.45 |
| ^1Au | 3 | 0.9650412 | 26.26011 | 211802.049 | 0.03 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.3664994 | 9.97296 | 80437.324 | 99.46 |
| ^3Au | 2 | 0.3970494 | 10.80426 | 87142.262 | 98.97 |
| ^3Au | 3 | 0.8054300 | 21.91686 | 176771.448 | 1.16 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -108.5292636793
2 ^1Ag -108.5213958787
3 ^1Ag -108.4938258154
1 ^3Ag -108.5246849743
2 ^3Ag -108.3949848626
3 ^3Ag -108.3568617958
1 ^1B3u -108.7495814216
2 ^1B3u -108.4862653934
3 ^1B3u -108.4203836597
1 ^3B3u -108.8371830329
2 ^3B3u -108.5633704055
3 ^3B3u -108.5031363769
1 ^1B2u -108.7495814216
2 ^1B2u -108.4862653934
3 ^1B2u -108.4203836597
1 ^3B2u -108.8371830329
2 ^3B2u -108.5633704055
3 ^3B2u -108.5031363769
1 ^1B1g -108.5213981762
2 ^1B1g -108.4508862015
3 ^1B1g -108.3822380060
1 ^3B1g -108.5527259349
2 ^3B1g -108.5246852248
3 ^3B1g -108.4722418471
1 ^1B1u -108.8490111994
2 ^1B1u -108.6447737059
3 ^1B1u -108.4414758851
1 ^3B1u -108.9522130314
2 ^3B1u -108.9041341941
3 ^3B1u -108.5007140700
1 ^1B2g -108.8964277770
2 ^1B2g -108.3928451525
3 ^1B2g -108.3668355986
1 ^3B2g -108.9502550878
2 ^3B2g -108.4406273652
3 ^3B2g -108.4125010164
1 ^1B3g -108.8964277770
2 ^1B3g -108.3928451525
3 ^1B3g -108.3668355986
1 ^3B3g -108.9502550878
2 ^3B3g -108.4406273652
3 ^3B3g -108.4125010164
1 ^1Au -108.8626874709
2 ^1Au -108.8490113160
3 ^1Au -108.3055990134
1 ^3Au -108.9041407463
2 ^3Au -108.8735908038
3 ^3Au -108.4652101789
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 1362.240 269.410
Date and time (Linux) : Wed Oct 9 09:12:22 2019
Host name : nazare014.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 22 minutes 42 seconds
Total wall time used in DALTON: 4 minutes 29 seconds
Date and time (Linux) : Wed Oct 9 09:12:22 2019
Host name : nazare014.cluster
Reference in New Issue Copy Permalink