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************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Wed Oct 9 08:25:55 2019
Host name : nazare089.cluster
* Work memory size : 6400000000 = 47.684 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/N2/DZ
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
*CCEXCI
.NCCEXCI
3 3 3 3 3 3 3 3
3 3 3 3 3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVDZ
N2/Scan
Dalton Run w/o symmetry
AtomTypes=1 Charge=0 Cartesian
Charge=7.0 Atoms=2
N 0.0000000 0.0000000000 0.000
N 0.00000000 0.0000000000 1.800
*******************************************************************
*********** Output from DALTON general input processing ***********
*******************************************************************
--------------------------------------------------------------------------------
Overall default print level: 0
Print level for DALTON.STAT: 1
HERMIT 1- and 2-electron integral sections will be executed
"Old" integral transformation used (limited to max 255 basis functions)
Wave function sections will be executed (SIRIUS module)
--------------------------------------------------------------------------------
****************************************************************************
*************** Output of molecule and basis set information ***************
****************************************************************************
The two title cards from your ".mol" input:
------------------------------------------------------------------------
1: N2/Scan
2: Dalton Run w/o symmetry
------------------------------------------------------------------------
Atomic type no. 1
--------------------
Nuclear charge: 7.00000
Number of symmetry independent centers: 2
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 7 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVDZ"
SYMADD: Requested addition of symmetry
--------------------------------------
Symmetry test threshold: 5.00E-06
@ The molecule is centered at center of mass and rotated
@ so principal axes of inertia are along coordinate axes.
Symmetry class found: D(oo,h)
Symmetry Independent Centres
----------------------------
7 : 0.00000000 0.00000000 0.90000000 Isotope 1
The following elements were found: X Y Z
SYMGRP: Point group information
-------------------------------
@ Full point group is: D(oo,h)
@ Represented as: D2h
@ * The irrep name for each symmetry: 1: Ag 2: B3u 3: B2u 4: B1g 5: B1u 6: B2g 7: B3g 8: Au
* The point group was generated by:
Reflection in the yz-plane
Reflection in the xz-plane
Reflection in the xy-plane
* Group multiplication table
| E C2z C2y C2x i Oxy Oxz Oyz
-----+----------------------------------------
E | E C2z C2y C2x i Oxy Oxz Oyz
C2z | C2z E C2x C2y Oxy i Oyz Oxz
C2y | C2y C2x E C2z Oxz Oyz i Oxy
C2x | C2x C2y C2z E Oyz Oxz Oxy i
i | i Oxy Oxz Oyz E C2z C2y C2x
Oxy | Oxy i Oyz Oxz C2z E C2x C2y
Oxz | Oxz Oyz i Oxy C2y C2x E C2z
Oyz | Oyz Oxz Oxy i C2x C2y C2z E
* Character table
| E C2z C2y C2x i Oxy Oxz Oyz
-----+----------------------------------------
Ag | 1 1 1 1 1 1 1 1
B3u | 1 -1 -1 1 -1 1 1 -1
B2u | 1 -1 1 -1 -1 1 -1 1
B1g | 1 1 -1 -1 1 1 -1 -1
B1u | 1 1 -1 -1 -1 -1 1 1
B2g | 1 -1 1 -1 1 -1 1 -1
B3g | 1 -1 -1 1 1 -1 -1 1
Au | 1 1 1 1 -1 -1 -1 -1
* Direct product table
| Ag B3u B2u B1g B1u B2g B3g Au
-----+----------------------------------------
Ag | Ag B3u B2u B1g B1u B2g B3g Au
B3u | B3u Ag B1g B2u B2g B1u Au B3g
B2u | B2u B1g Ag B3u B3g Au B1u B2g
B1g | B1g B2u B3u Ag Au B3g B2g B1u
B1u | B1u B2g B3g Au Ag B3u B2u B1g
B2g | B2g B1u Au B3g B3u Ag B1g B2u
B3g | B3g Au B1u B2g B2u B1g Ag B3u
Au | Au B3g B2g B1u B1g B2u B3u Ag
Isotopic Masses
---------------
N _1 14.003074
N _2 14.003074
Total mass: 28.006148 amu
Natural abundance: 99.261 %
Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
Atoms and basis sets
--------------------
Number of atom types : 1
Total number of atoms: 2
Basis set used is "cc-pVDZ" from the basis set library.
label atoms charge prim cont basis
----------------------------------------------------------------------
N 2 7.0000 27 15 [9s4p1d|3s2p1d]
----------------------------------------------------------------------
total: 2 14.0000 54 30
----------------------------------------------------------------------
Cartesian basis used.
(Note that d, f, ... atomic GTOs are not all normalized.)
Threshold for neglecting AO integrals: 1.00D-12
Cartesian Coordinates (a.u.)
----------------------------
Total number of coordinates: 6
N / 1 : 1 x 0.0000000000 2 y 0.0000000000 3 z 0.9000000000
N / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -0.9000000000
Symmetry Coordinates
--------------------
Number of coordinates in each symmetry: 1 1 1 0 1 1 1 0
Symmetry Ag ( 1)
1 N z [ 3 - 6 ]/2
Symmetry B3u ( 2)
2 N x [ 1 + 4 ]/2
Symmetry B2u ( 3)
3 N y [ 2 + 5 ]/2
Symmetry B1u ( 5)
4 N z [ 3 + 6 ]/2
Symmetry B2g ( 6)
5 N x [ 1 - 4 ]/2
Symmetry B3g ( 7)
6 N y [ 2 - 5 ]/2
Interatomic separations (in Angstrom):
--------------------------------------
N _1 N _2
------ ------
N _1: 0.000000
N _2: 0.952519 0.000000
Max interatomic separation is 0.9525 Angstrom ( 1.8000 Bohr)
between atoms 2 and 1, "N _2" and "N _1".
Min YX interatomic separation is 0.9525 Angstrom ( 1.8000 Bohr)
@ WARNING: Number of short HX and YX bond lengths: 0 1
@ WARNING: If not intentional, maybe your coordinates were in Angstrom,
@ WARNING: but "Angstrom" was not specified in .mol file
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: N _2 N _1 0.952519
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 6.352441 0.000000 1.000000 0.000000
IC 6.352441 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 79556.66 MHz ( 2.653724 cm-1)
@ Nuclear repulsion energy : 27.222222222222 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: 0.07 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
-15.739570 -1.408941 -0.438186
Huckel EHT eigenvalues for symmetry : 2
-0.678470
Huckel EHT eigenvalues for symmetry : 3
-0.678470
Huckel EHT eigenvalues for symmetry : 5
-15.712937 -0.799365 -0.178601
Huckel EHT eigenvalues for symmetry : 6
-0.338930
Huckel EHT eigenvalues for symmetry : 7
-0.338930
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 08:25:55 2019
Host name : nazare089.cluster
Title lines from ".mol" input file:
N2/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EHT " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 14
@ Number of electrons in active shells 0
@ Total charge of the molecule 0
@ Spin multiplicity and 2 M_S 1 0
@ Total number of symmetries 8 (point group: D2h)
@ Reference state symmetry 1 (irrep name : Ag )
Orbital specifications
======================
@ Abelian symmetry species All | 1 2 3 4 5 6 7 8
@ | Ag B3u B2u B1g B1u B2g B3g Au
--- | --- --- --- --- --- --- --- ---
@ Total number of orbitals 30 | 8 3 3 1 8 3 3 1
@ Number of basis functions 30 | 8 3 3 1 8 3 3 1
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 7 | 3 1 1 0 2 0 0 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 14 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
@ 1 -108.427117320 3.23D+00 -1.08D+02 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.002294
@ MULPOP N _1 0.00; N _2 0.00;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -108.865388717 5.50D-01 -4.38D-01 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 1.983742
@ MULPOP N _1 -0.00; N _2 -0.00;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -108.879953691 1.06D-01 -1.46D-02 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 1.990703
@ MULPOP N _1 -0.00; N _2 -0.00;
3 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 4 -108.880793073 1.78D-02 -8.39D-04 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 1.990312
@ MULPOP N _1 -0.00; N _2 -0.00;
-----------------------------------------------------------------------------
@ 5 -108.880818833 1.54D-03 -2.58D-05 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 1.990415
@ MULPOP N _1 0.00; N _2 0.00;
-----------------------------------------------------------------------------
@ 6 -108.880819038 1.44D-04 -2.05D-07 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 1.990412
@ MULPOP N _1 -0.00; N _2 -0.00;
-----------------------------------------------------------------------------
@ 7 -108.880819040 2.14D-05 -1.71D-09 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 1.990413
@ MULPOP N _1 0.00; N _2 0.00;
-----------------------------------------------------------------------------
@ 8 -108.880819040 1.43D-06 -5.16D-11 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 1.990413
@ MULPOP N _1 -0.00; N _2 -0.00;
-----------------------------------------------------------------------------
@ 9 -108.880819040 2.32D-07 -2.27D-13 3 1 1 0 2 0 0 0
@ *** DIIS converged in 9 iterations !
@ Converged SCF energy, gradient: -108.880819039911 2.32D-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 -15.64452844 -1.57914930 -0.63691577 0.76357228 0.88710571
1.71569162 2.88087695 3.86495593
2 B3u -0.67958812 0.82265017 2.05606157
3 B2u -0.67958812 0.82265017 2.05606157
4 B1g 1.71569162
5 B1u -15.63515756 -0.72445033 0.62185007 1.31256831 1.81553008
2.40865720 3.83749571 4.41216342
6 B2g 0.25913574 1.09301025 3.16697195
7 B3g 0.25913574 1.09301025 3.16697195
8 Au 2.40865720
E(LUMO) : 0.25913574 au (symmetry 7)
- E(HOMO) : -0.63691577 au (symmetry 1)
------------------------------------------
gap : 0.89605150 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.030 0.007
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep Ag in D2h )
@ Total charge of molecule: 0
@ Final HF energy: -108.880819039911
@ Nuclear repulsion: 27.222222222222
@ Electronic energy: -136.103041262133
@ Final gradient norm: 0.000000231800
Date and time (Linux) : Wed Oct 9 08:25:55 2019
Host name : nazare089.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 0.7067 -0.0294 -0.0043 -0.2183 -0.3404 -0.0000 0.3863
2 N :s 0.0044 0.6488 0.1984 -0.8164 -1.4710 -0.0000 0.8215
3 N :s -0.0002 -0.2185 0.2472 0.6813 1.9735 0.0000 -1.0933
4 N :pz -0.0032 -0.3711 0.6664 0.5070 -0.5491 0.0000 -0.3770
5 N :pz 0.0019 0.1448 -0.1114 -1.2805 0.5520 -0.0000 0.8676
6 N :dxx -0.0012 -0.0080 0.0051 -0.0297 -0.1049 -0.3142 0.4257
7 N :dyy -0.0012 -0.0080 0.0051 -0.0297 -0.1049 0.3142 0.4257
8 N :dzz -0.0002 0.0211 -0.0192 -0.0587 -0.1436 0.0000 -0.3526
Orbital 8
1 N :s 0.5017
2 N :s 3.0097
3 N :s -0.9937
4 N :pz -0.1497
5 N :pz 0.2152
6 N :dxx -0.4174
7 N :dyy -0.4174
8 N :dzz -0.7726
Molecular orbitals for symmetry species 2 (B3u)
------------------------------------------------
Orbital 1 2 3
1 N :px 0.6495 -0.8733 0.5216
2 N :px -0.0797 1.0194 -0.3422
3 N :dxz -0.0508 0.1002 0.6080
Molecular orbitals for symmetry species 3 (B2u)
------------------------------------------------
Orbital 1 2 3
1 N :py 0.6495 -0.8733 0.5216
2 N :py -0.0797 1.0194 -0.3422
3 N :dyz -0.0508 0.1002 0.6080
Molecular orbitals for symmetry species 4 (B1g)
------------------------------------------------
Orbital 1
1 N :dxy 0.6284
Molecular orbitals for symmetry species 5 (B1u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :s 0.7089 -0.0035 0.0139 0.4453 -0.5338 -0.0000 0.6380
2 N :s 0.0071 0.6054 -0.3315 1.4591 -2.3421 -0.0000 2.6047
3 N :s -0.0033 0.0699 -5.7971 -6.5041 9.4572 0.0000 1.6902
4 N :pz -0.0046 0.3559 -0.0477 0.8353 0.4237 -0.0000 -2.2374
5 N :pz 0.0024 -0.0293 3.3072 1.4906 -3.5072 -0.0000 -0.3959
6 N :dxx -0.0009 0.0034 0.0130 0.0353 -0.1956 -0.4127 -0.3571
7 N :dyy -0.0009 0.0034 0.0130 0.0353 -0.1956 0.4127 -0.3571
8 N :dzz 0.0003 -0.0076 -0.0483 0.2137 0.1788 0.0000 0.6418
Orbital 8
1 N :s -0.3710
2 N :s 0.2420
3 N :s 5.3946
4 N :pz 0.9365
5 N :pz -2.1013
6 N :dxx -0.6357
7 N :dyy -0.6357
8 N :dzz -0.7606
Molecular orbitals for symmetry species 6 (B2g)
------------------------------------------------
Orbital 1 2 3
1 N :px 0.5957 1.0896 -0.7723
2 N :px 0.5618 -1.7647 -0.2054
3 N :dxz 0.0103 0.1399 1.2800
Molecular orbitals for symmetry species 7 (B3g)
------------------------------------------------
Orbital 1 2 3
1 N :py 0.5957 1.0896 -0.7723
2 N :py 0.5618 -1.7647 -0.2054
3 N :dyz 0.0103 0.1399 1.2800
Molecular orbitals for symmetry species 8 (Au )
------------------------------------------------
Orbital 1
1 N :dxy 0.8255
Total CPU time used in SIRIUS : 0.07 seconds
Total wall time used in SIRIUS : 0.02 seconds
Date and time (Linux) : Wed Oct 9 08:25:55 2019
Host name : nazare089.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
NOTE: 1 warnings have been issued.
Check output, result, and error files for "WARNING".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 31
Number of t2 amplitudes : 1964
Total number of amplitudes in ccsd : 1995
Iter. 1: Coupled cluster MP2 energy : -109.1602325849422357
Iter. 1: Coupled cluster CC2 energy : -109.1601888548152317
Iter. 2: Coupled cluster CC2 energy : -109.1624407810688524
Iter. 3: Coupled cluster CC2 energy : -109.1626546173996957
Iter. 4: Coupled cluster CC2 energy : -109.1626423612946439
Iter. 5: Coupled cluster CC2 energy : -109.1626426627290414
Iter. 6: Coupled cluster CC2 energy : -109.1626427711346707
Iter. 7: Coupled cluster CC2 energy : -109.1626427609968744
Iter. 8: Coupled cluster CC2 energy : -109.1626427570975579
CC2 energy converged to within 0.10D-07 is -109.162642757098
Final 2-norm of the CC vector function: 3.73287549D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -108.8808190399
Total MP2 energy: -109.1602325849
Total CC2 energy: -109.1626427571
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC2 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1995
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 26
Start vector guessed from diagonal
... selected element no. 11
Start vector guessed from diagonal
... selected element no. 18
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.9517129948 25.8974279581
2 0.9889269230 26.9100704572
3 1.0859543099 29.5503199613
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.210929762333606
@@ 1 2 -108.173715834101074
@@ 1 3 -108.076688447190591
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 25.8974 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8548 %
Double Excitation Contribution : 4.1452 %
||T1||/||T2|| : 4.8088
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 11 | | -0.244764 |
| 5 5 | 1 2 | 26 | | 0.909593 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 2 2 3 | 26 12 | 337 | -0.041100 |
| 6 5 2 1 | 1 1 1 3 | 19 13 | 1067 | 0.087961 |
| 7 5 3 1 | 1 1 1 3 | 22 13 | 1127 | 0.087959 |
| 1 5 5 1 | 2 1 2 3 | 31 13 | 1361 | -0.046163 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9521
Printed all single excitations greater than 0.195811
Printed all double excitations greater than 0.040719
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.9101 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5039 %
Double Excitation Contribution : 4.4961 %
||T1||/||T2|| : 4.6088
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 11 | | 0.919034 |
| 5 5 | 1 2 | 26 | | 0.271465 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 12 11 | 77 | -0.046738 |
| 6 5 2 1 | 1 1 1 3 | 19 13 | 1067 | 0.063389 |
| 7 5 3 1 | 1 1 1 3 | 22 13 | 1127 | 0.063387 |
| 1 6 5 2 | 1 1 2 1 | 30 19 | 1337 | 0.091745 |
| 1 7 5 3 | 1 1 2 1 | 30 22 | 1340 | 0.091746 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9723
Printed all single excitations greater than 0.195452
Printed all double excitations greater than 0.042408
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.5503 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3601 %
Double Excitation Contribution : 4.6399 %
||T1||/||T2|| : 4.5335
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 12 | | 0.903300 |
| 2 2 | 1 1 | 16 | | -0.248776 |
| 3 3 | 1 1 | 18 | | -0.250517 |
+-----------------------------------------------------------------------------+
| 1 6 5 2 | 2 1 2 1 | 31 19 | 1367 | 0.086083 |
| 1 7 5 3 | 2 1 2 1 | 31 22 | 1370 | 0.086115 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9775
Printed all single excitations greater than 0.195305
Printed all double excitations greater than 0.043081
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3959
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 26
Start vector guessed from diagonal
... selected element no. 11
Start vector guessed from diagonal
... selected element no. 18
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8703256620 23.6827659760
2 0.9611399338 26.1539480181
3 1.0098504595 27.4794288482
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.292317095116658
@@ 1 2 -108.201502823299720
@@ 1 3 -108.152792297591091
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.6828 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3728 %
Double Excitation Contribution (+/-): 0.1743 % / 0.4529 %
||T1||/||T2|| : 12.5870
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 11 | | -0.451783 |
| 1 1 | 2 3 | 12 | | 0.300926 |
| 5 5 | 1 2 | 26 | | 0.821870 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | 0.025696 |
| 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | 0.025694 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9856
Printed all single excitations greater than 0.199372
Printed all double excitations greater than 0.015840
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.1539 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7168 %
Double Excitation Contribution (+/-): 0.4224 % / 0.8607 %
||T1||/||T2|| : 8.7711
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 11 | | 0.837836 |
| 1 1 | 2 3 | 12 | | 0.347216 |
| 2 2 | 1 1 | 16 | | 0.199160 |
| 3 3 | 1 1 | 18 | | 0.199157 |
| 5 5 | 1 2 | 26 | | 0.277570 |
+-----------------------------------------------------------------------------+
| 6 1 5 2 | 1 1 2 1 | 16 7 | (+) 623 | -0.031949 |
| 7 1 5 3 | 1 1 2 1 | 16 8 | (+) 795 | -0.031949 |
| 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | 0.023853 |
| 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | 0.023855 |
| 1 6 5 2 | 1 1 2 1 | 30 19 | (-) 1337 | -0.040306 |
| 1 7 5 3 | 1 1 2 1 | 30 22 | (-) 1340 | -0.040306 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9926
Printed all single excitations greater than 0.198713
Printed all double excitations greater than 0.022655
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.4794 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1072 %
Double Excitation Contribution (+/-): 0.7079 % / 1.1849 %
||T1||/||T2|| : 7.1994
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 11 | | 0.280848 |
| 1 1 | 2 3 | 12 | | -0.626272 |
| 2 2 | 1 1 | 16 | | -0.387619 |
| 3 3 | 1 1 | 18 | | -0.387600 |
| 5 5 | 1 2 | 26 | | 0.447922 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 3 | 19 13 | (+) 1067 | 0.036798 |
| 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | 0.042311 |
| 7 5 3 1 | 1 1 1 3 | 22 13 | (+) 1127 | 0.036799 |
| 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | 0.042306 |
| 1 6 5 2 | 2 1 2 1 | 31 19 | (-) 1367 | 0.036380 |
| 1 7 5 3 | 2 1 2 1 | 31 22 | (-) 1370 | 0.036379 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9905
Printed all single excitations greater than 0.198098
Printed all double excitations greater than 0.027516
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1638
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 16
Start vector guessed from diagonal
... selected element no. 7
Start vector guessed from diagonal
... selected element no. 5
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5776958979 15.7199050353
2 0.9948397069 27.0709654930
3 1.0827878951 29.4641574328
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.584946859160411
@@ 2 2 -108.167803050152614
@@ 2 3 -108.079854861949826
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.7199 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0369 %
Double Excitation Contribution : 4.9631 %
||T1||/||T2|| : 4.3759
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 16 | | 0.966028 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.127528 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.100576 |
| 2 5 5 1 | 2 5 1 2 | 18 11 | 938 | 0.044850 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9806
Printed all single excitations greater than 0.194974
Printed all double excitations greater than 0.044556
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 27.0710 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1630 %
Double Excitation Contribution : 3.8370 %
||T1||/||T2|| : 5.0062
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 5 | | 0.976709 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 4 3 1 2 | 10 8 | 136 | -0.040295 |
| 2 5 5 1 | 1 1 1 3 | 17 13 | 977 | 0.053411 |
| 2 5 5 1 | 2 1 2 3 | 20 13 | 980 | 0.042740 |
| 6 1 1 5 | 3 3 2 2 | 6 32 | 1346 | 0.042336 |
| 5 1 2 5 | 2 3 1 2 | 11 32 | 1351 | 0.079657 |
| 5 1 2 5 | 5 3 1 2 | 14 32 | 1354 | 0.080511 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9874
Printed all single excitations greater than 0.196125
Printed all double excitations greater than 0.039177
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.4642 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0407 %
Double Excitation Contribution : 1.9593 %
||T1||/||T2|| : 7.0738
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 7 | | 0.979702 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 2 3 | 4 12 | 202 | -0.053232 |
| 2 1 1 1 | 2 2 3 3 | 6 12 | 204 | -0.038152 |
| 6 1 5 1 | 2 1 2 3 | 17 11 | 197 | 0.031041 |
| 6 1 5 1 | 2 2 1 3 | 14 12 | 212 | -0.032500 |
| 6 5 1 1 | 2 5 2 3 | 5 17 | 1045 | 0.036394 |
| 6 5 1 1 | 2 5 3 3 | 8 17 | 1048 | 0.034597 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9842
Printed all single excitations greater than 0.198031
Printed all double excitations greater than 0.027995
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3258
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 16
Start vector guessed from diagonal
... selected element no. 7
Start vector guessed from diagonal
... selected element no. 5
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4705957819 12.8055626283
2 0.9690928226 26.3703571301
3 1.0453802630 28.4462439833
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.692046975220052
@@ 2 2 -108.193549934526274
@@ 2 3 -108.117262494051161
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.8056 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9482 %
Double Excitation Contribution (+/-): 0.2726 % / 0.7792 %
||T1||/||T2|| : 9.6993
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 16 | | 0.983711 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.032777 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | 0.032836 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.045428 |
| 5 5 2 1 | 6 6 1 2 | 15 12 | (-) 955 | 0.020516 |
| 2 5 5 1 | 2 5 1 2 | 18 11 | (-) 938 | -0.021360 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9863
Printed all single excitations greater than 0.198945
Printed all double excitations greater than 0.020511
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.3704 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8697 %
Double Excitation Contribution (+/-): 0.3438 % / 0.7865 %
||T1||/||T2|| : 9.3525
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 5 | | 0.973396 |
+-----------------------------------------------------------------------------+
| 6 5 5 5 | 1 2 1 2 | 13 27 | (+) 481 | -0.030842 |
| 2 1 3 3 | 2 5 1 1 | 7 12 | (+) 664 | -0.026729 |
| 2 5 5 1 | 1 1 1 3 | 17 13 | (-) 977 | -0.023235 |
| 5 1 2 5 | 2 3 1 2 | 11 32 | (-) 1351 | -0.037821 |
| 5 1 2 5 | 5 3 1 2 | 14 32 | (-) 1354 | -0.037993 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9760
Printed all single excitations greater than 0.198866
Printed all double excitations greater than 0.021263
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.4462 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5012 %
Double Excitation Contribution (+/-): 0.1156 % / 0.3832 %
||T1||/||T2|| : 14.1237
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 7 | | 0.967044 |
| 1 2 | 2 1 | 8 | | 0.206967 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 2 3 | 4 12 | (-) 202 | 0.015211 |
| 2 1 1 1 | 2 2 3 3 | 6 12 | (-) 204 | 0.018451 |
| 6 1 5 1 | 2 2 1 3 | 14 12 | (-) 212 | 0.015329 |
| 6 5 1 1 | 2 5 3 3 | 8 17 | (-) 1048 | -0.014162 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9895
Printed all single excitations greater than 0.199501
Printed all double excitations greater than 0.014125
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1638
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 16
Start vector guessed from diagonal
... selected element no. 8
Start vector guessed from diagonal
... selected element no. 5
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5776958979 15.7199050353
2 0.9948397069 27.0709654930
3 1.0827878951 29.4641574328
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.584946859160411
@@ 3 2 -108.167803050152614
@@ 3 3 -108.079854861949812
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.7199 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0369 %
Double Excitation Contribution : 4.9631 %
||T1||/||T2|| : 4.3759
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 16 | | 0.966028 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.100576 |
| 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.127528 |
| 3 5 5 1 | 2 5 1 2 | 18 11 | 938 | 0.044850 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9806
Printed all single excitations greater than 0.194974
Printed all double excitations greater than 0.044556
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 27.0710 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1630 %
Double Excitation Contribution : 3.8370 %
||T1||/||T2|| : 5.0062
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 5 | | 0.976709 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 3 3 1 2 | 10 8 | 136 | -0.040295 |
| 3 5 5 1 | 1 1 1 3 | 17 13 | 977 | 0.042740 |
| 3 5 5 1 | 2 1 2 3 | 20 13 | 980 | 0.053411 |
| 7 1 1 5 | 3 3 2 2 | 6 32 | 1346 | 0.042336 |
| 5 1 3 5 | 1 3 1 2 | 11 32 | 1351 | 0.080511 |
| 5 1 3 5 | 4 3 1 2 | 14 32 | 1354 | 0.079657 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9874
Printed all single excitations greater than 0.196125
Printed all double excitations greater than 0.039177
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.4642 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0407 %
Double Excitation Contribution : 1.9593 %
||T1||/||T2|| : 7.0738
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 8 | | 0.979702 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 4 1 3 | 1 14 | 235 | -0.053232 |
| 1 1 3 1 | 5 3 1 3 | 12 13 | 228 | 0.031041 |
| 1 1 3 1 | 2 4 1 3 | 9 14 | 243 | -0.032500 |
| 7 1 5 1 | 2 3 2 3 | 17 13 | 233 | -0.038152 |
| 3 5 5 1 | 1 6 2 3 | 19 18 | 1079 | 0.034597 |
| 7 6 1 2 | 2 1 1 1 | 2 19 | 1082 | 0.036394 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9842
Printed all single excitations greater than 0.198031
Printed all double excitations greater than 0.027995
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3258
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 16
Start vector guessed from diagonal
... selected element no. 8
Start vector guessed from diagonal
... selected element no. 5
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4705957819 12.8055626283
2 0.9690928226 26.3703571301
3 1.0453802630 28.4462439833
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.692046975220052
@@ 3 2 -108.193549934526288
@@ 3 3 -108.117262494051161
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.8056 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9482 %
Double Excitation Contribution (+/-): 0.2726 % / 0.7792 %
||T1||/||T2|| : 9.6993
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 16 | | 0.983711 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.045428 |
| 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.032777 |
| 5 5 3 1 | 5 6 1 2 | 15 12 | (-) 955 | 0.020516 |
| 3 5 5 1 | 2 5 1 2 | 18 11 | (-) 938 | -0.021360 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | -0.032836 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9863
Printed all single excitations greater than 0.198945
Printed all double excitations greater than 0.020511
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.3704 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8697 %
Double Excitation Contribution (+/-): 0.3438 % / 0.7865 %
||T1||/||T2|| : 9.3525
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 5 | | 0.973396 |
+-----------------------------------------------------------------------------+
| 7 5 5 5 | 3 2 1 2 | 15 27 | (+) 483 | -0.030842 |
| 2 1 3 2 | 2 2 1 1 | 7 8 | (+) 628 | -0.026729 |
| 3 5 5 1 | 2 1 2 3 | 20 13 | (-) 980 | -0.023235 |
| 5 1 3 5 | 1 3 1 2 | 11 32 | (-) 1351 | -0.037993 |
| 5 1 3 5 | 4 3 1 2 | 14 32 | (-) 1354 | -0.037821 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9760
Printed all single excitations greater than 0.198866
Printed all double excitations greater than 0.021263
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.4462 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5012 %
Double Excitation Contribution (+/-): 0.1156 % / 0.3832 %
||T1||/||T2|| : 14.1237
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 8 | | 0.967044 |
| 1 3 | 2 1 | 9 | | 0.206967 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 4 1 3 | 1 14 | (-) 235 | 0.015211 |
| 1 1 3 1 | 2 4 1 3 | 9 14 | (-) 243 | 0.015329 |
| 7 1 5 1 | 2 3 2 3 | 17 13 | (-) 233 | 0.018451 |
| 3 5 5 1 | 1 6 2 3 | 19 18 | (-) 1079 | -0.014162 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9895
Printed all single excitations greater than 0.199501
Printed all double excitations greater than 0.014125
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1386
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 4
Start vector guessed from diagonal
... selected element no. 6
Start vector guessed from diagonal
... selected element no.739
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.0860667935 29.5533807960
2 1.0890551887 29.6346991648
3 1.7555665712 47.7713964748
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.076575963582840
@@ 4 2 -108.073587568424671
@@ 4 3 -107.407076185906476
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 29.5534 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5649 %
Double Excitation Contribution : 2.4351 %
||T1||/||T2|| : 6.3298
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.698392 |
| 3 2 | 1 1 | 4 | | 0.698392 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 3 1 3 | 1 15 | 1158 | 0.036944 |
| 7 5 2 1 | 1 3 1 3 | 4 15 | 1161 | 0.044584 |
| 7 7 2 3 | 1 3 1 1 | 4 24 | 1260 | 0.044584 |
| 6 7 3 3 | 1 3 1 1 | 7 24 | 1263 | 0.036944 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9911
Printed all single excitations greater than 0.197550
Printed all double excitations greater than 0.031209
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 29.6347 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7723 %
Double Excitation Contribution : 2.2277 %
||T1||/||T2|| : 6.6249
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.699155 |
| 3 2 | 1 1 | 4 | | -0.699155 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 3 1 3 | 1 15 | 1158 | -0.037001 |
| 7 5 2 1 | 1 3 1 3 | 4 15 | 1161 | -0.039752 |
| 7 7 2 3 | 1 3 1 1 | 4 24 | 1260 | 0.039752 |
| 6 7 3 3 | 1 3 1 1 | 7 24 | 1263 | 0.037001 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9917
Printed all single excitations greater than 0.197760
Printed all double excitations greater than 0.029851
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 47.7714 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 34.7104 %
Double Excitation Contribution : 65.2896 %
||T1||/||T2|| : 0.7291
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 3 | | -0.588520 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 3 3 | 7 7 | 730 | 0.800170 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9933
Printed all single excitations greater than 0.117831
Printed all double excitations greater than 0.161604
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2763
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 4
Start vector guessed from diagonal
... selected element no. 6
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.0623076244 28.9068609174
2 1.0895738746 29.6488133260
3 1.7921030053 48.7656034217
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.100335132670963
@@ 4 2 -108.073068882530137
@@ 4 3 -107.370539751771787
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 28.9069 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3943 %
Double Excitation Contribution (+/-): 0.1177 % / 0.4879 %
||T1||/||T2|| : 12.8105
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.704911 |
| 3 2 | 1 1 | 4 | | 0.704911 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 3 1 3 | 1 15 | (-) 1158 | -0.015899 |
| 7 5 2 1 | 1 3 1 3 | 4 15 | (-) 1161 | -0.019691 |
| 7 7 2 3 | 1 3 1 1 | 4 24 | (-) 1260 | -0.019691 |
| 6 7 3 3 | 1 3 1 1 | 7 24 | (-) 1263 | -0.015899 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9975
Printed all single excitations greater than 0.199393
Printed all double excitations greater than 0.015565
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 29.6488 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3053 %
Double Excitation Contribution (+/-): 0.1222 % / 0.5725 %
||T1||/||T2|| : 11.9558
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.704616 |
| 3 2 | 1 1 | 4 | | -0.704616 |
+-----------------------------------------------------------------------------+
| 7 5 2 1 | 1 3 1 3 | 4 15 | (-) 1161 | 0.022503 |
| 7 7 2 3 | 1 3 1 1 | 4 24 | (-) 1260 | -0.022503 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9970
Printed all single excitations greater than 0.199304
Printed all double excitations greater than 0.016670
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 48.7656 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution (+/-): 0.0000 % / 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 6 1 1 | 1 1 3 3 | 7 7 | (-) 730 | 1.000000 |
+=============================================================================+
Norm of Printed Amplitude Vector : 1.0000
Printed all single excitations greater than 0.001000
Printed all double excitations greater than 0.200000
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1907
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 19
Start vector guessed from diagonal
... selected element no. 22
Start vector guessed from diagonal
... selected element no. 13
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5289142943 14.3924900777
2 0.7319052614 19.9161552724
3 0.8589741131 23.3738746187
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -108.633728462748110
@@ 5 2 -108.430737495728977
@@ 5 3 -108.303668643969274
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.3925 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2312 %
Double Excitation Contribution : 1.7688 %
||T1||/||T2|| : 7.4521
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 19 | | 0.695304 |
| 7 3 | 1 1 | 22 | | -0.695304 |
+-----------------------------------------------------------------------------+
| 1 2 5 2 | 2 2 2 1 | 31 17 | 575 | -0.029376 |
| 1 3 5 3 | 3 1 1 1 | 27 18 | 605 | 0.030062 |
| 6 5 2 5 | 2 2 1 1 | 20 21 | 700 | -0.030062 |
| 7 5 3 5 | 3 1 1 1 | 24 20 | 670 | 0.029376 |
| 5 2 2 1 | 1 2 1 2 | 10 4 | 1124 | 0.027363 |
| 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | 0.036260 |
| 8 3 2 1 | 1 2 1 2 | 10 4 | 1484 | -0.027363 |
| 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | -0.036260 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9872
Printed all single excitations greater than 0.198223
Printed all double excitations greater than 0.026600
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.9162 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8828 %
Double Excitation Contribution : 2.1172 %
||T1||/||T2|| : 6.7994
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 19 | | 0.677865 |
| 7 3 | 1 1 | 22 | | 0.677865 |
+-----------------------------------------------------------------------------+
| 1 3 5 3 | 3 1 1 1 | 27 18 | 605 | 0.029831 |
| 6 5 2 5 | 2 2 1 1 | 20 21 | 700 | 0.029831 |
| 5 2 2 1 | 1 2 1 2 | 10 4 | 1124 | 0.030294 |
| 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | 0.038665 |
| 8 3 2 1 | 1 2 1 2 | 10 4 | 1484 | 0.030294 |
| 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | 0.038665 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9621
Printed all single excitations greater than 0.197871
Printed all double excitations greater than 0.029101
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.3739 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8746 %
Double Excitation Contribution : 4.1254 %
||T1||/||T2|| : 4.8208
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 13 | | 0.971732 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 3 2 2 3 | 9 12 | 383 | 0.041732 |
| 5 1 1 1 | 4 2 2 3 | 10 12 | 384 | -0.051954 |
| 6 1 2 1 | 3 3 1 3 | 21 13 | 429 | 0.041068 |
| 7 1 3 1 | 3 2 1 3 | 24 12 | 398 | -0.043601 |
| 5 3 1 3 | 6 1 1 1 | 6 18 | 584 | 0.085729 |
| 1 5 5 5 | 2 1 2 1 | 31 20 | 677 | 0.085729 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9834
Printed all single excitations greater than 0.195831
Printed all double excitations greater than 0.040622
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3780
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 19
Start vector guessed from diagonal
... selected element no. 22
Start vector guessed from diagonal
... selected element no. 13
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4280785439 11.6486097290
2 0.4721983323 12.8491702435
3 0.8084974353 22.0003343445
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -108.734564213237718
@@ 5 2 -108.690444424799253
@@ 5 3 -108.354145321806143
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.6486 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6171 %
Double Excitation Contribution (+/-): 0.1200 % / 0.2629 %
||T1||/||T2|| : 16.1295
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 19 | | 0.692960 |
| 7 3 | 1 1 | 22 | | 0.692960 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 5 3 2 3 | 11 13 | (-) 419 | 0.003796 |
| 5 1 1 1 | 6 3 2 3 | 12 13 | (-) 420 | -0.004438 |
| 5 1 1 1 | 1 3 3 3 | 13 13 | (-) 421 | 0.003796 |
| 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 422 | -0.004438 |
| 1 1 5 1 | 2 3 1 2 | 26 8 | (-) 264 | -0.003074 |
| 1 1 5 1 | 4 3 1 2 | 28 8 | (-) 266 | -0.003074 |
| 6 2 2 2 | 2 2 1 1 | 20 17 | (+) 564 | -0.004182 |
| 7 2 3 2 | 1 2 1 1 | 22 17 | (+) 566 | 0.003620 |
| 1 2 5 2 | 1 2 1 1 | 25 17 | (+) 569 | 0.003200 |
| 1 2 5 2 | 1 2 1 1 | 25 17 | (-) 569 | -0.005411 |
| 1 2 5 2 | 1 2 2 1 | 30 17 | (-) 574 | 0.011465 |
| 1 2 5 2 | 2 2 2 1 | 31 17 | (-) 575 | -0.003807 |
| 1 2 5 2 | 3 2 2 1 | 32 17 | (-) 576 | 0.009661 |
| 1 2 5 2 | 4 2 2 1 | 33 17 | (-) 577 | -0.004136 |
| 5 3 1 3 | 2 1 2 1 | 8 18 | (-) 586 | 0.002726 |
| 5 3 1 3 | 3 2 1 1 | 3 19 | (-) 615 | -0.005707 |
| 5 3 1 3 | 4 2 1 1 | 4 19 | (-) 616 | 0.003409 |
| 5 3 1 3 | 5 2 1 1 | 5 19 | (-) 617 | -0.002514 |
| 7 3 3 3 | 1 1 1 1 | 22 18 | (+) 600 | -0.003377 |
| 7 3 3 3 | 1 1 1 1 | 22 18 | (-) 600 | 0.003602 |
| 7 3 3 3 | 2 1 1 1 | 23 18 | (+) 601 | 0.004504 |
| 7 3 3 3 | 2 1 1 1 | 23 18 | (-) 601 | -0.006603 |
| 1 3 5 3 | 4 1 1 1 | 28 18 | (-) 606 | -0.003514 |
| 1 3 5 3 | 1 1 2 1 | 30 18 | (-) 608 | -0.003342 |
| 5 5 1 5 | 5 1 2 1 | 11 20 | (+) 657 | -0.004182 |
| 5 5 1 5 | 1 1 3 1 | 13 20 | (+) 659 | -0.003620 |
| 5 5 1 5 | 4 1 3 1 | 16 20 | (+) 662 | 0.003200 |
| 5 5 1 5 | 4 1 3 1 | 16 20 | (-) 662 | -0.005411 |
| 5 5 1 5 | 1 2 3 1 | 13 21 | (+) 693 | -0.003377 |
| 5 5 1 5 | 1 2 3 1 | 13 21 | (-) 693 | 0.003602 |
| 5 5 1 5 | 2 2 3 1 | 14 21 | (+) 694 | 0.004504 |
| 5 5 1 5 | 2 2 3 1 | 14 21 | (-) 694 | -0.006603 |
| 5 5 1 5 | 6 2 3 1 | 18 21 | (+) 698 | 0.009960 |
| 5 5 1 5 | 3 3 3 1 | 15 22 | (+) 729 | -0.002525 |
| 6 5 2 5 | 3 1 1 1 | 21 20 | (-) 667 | 0.009661 |
| 6 5 2 5 | 1 2 1 1 | 19 21 | (+) 699 | -0.003877 |
| 6 5 2 5 | 1 2 1 1 | 19 21 | (-) 699 | -0.003342 |
| 6 5 2 5 | 3 2 1 1 | 21 21 | (-) 701 | -0.003514 |
| 7 5 3 5 | 1 1 1 1 | 22 20 | (+) 668 | -0.009495 |
| 7 5 3 5 | 1 1 1 1 | 22 20 | (-) 668 | -0.004136 |
| 7 5 3 5 | 2 1 1 1 | 23 20 | (-) 669 | 0.011465 |
| 7 5 3 5 | 3 1 1 1 | 24 20 | (-) 670 | -0.003807 |
| 1 5 5 5 | 4 1 2 1 | 33 20 | (-) 679 | 0.002726 |
| 1 5 5 5 | 4 2 1 1 | 28 21 | (-) 708 | -0.005707 |
| 1 5 5 5 | 5 2 1 1 | 29 21 | (-) 709 | 0.003409 |
| 1 5 5 5 | 1 2 2 1 | 30 21 | (-) 710 | -0.002514 |
| 1 5 5 5 | 4 3 1 2 | 28 28 | (-) 946 | -0.004301 |
| 1 5 5 5 | 5 3 1 2 | 29 28 | (-) 947 | 0.004365 |
| 1 5 5 5 | 1 3 2 2 | 30 28 | (-) 948 | -0.004301 |
| 1 5 5 5 | 2 3 2 2 | 31 28 | (-) 949 | 0.004365 |
| 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 1115 | -0.002821 |
| 6 2 1 1 | 3 2 1 2 | 3 4 | (-) 1117 | 0.009046 |
| 6 2 1 1 | 1 2 2 2 | 4 4 | (-) 1118 | -0.002786 |
| 6 2 1 1 | 3 2 2 2 | 6 4 | (-) 1120 | -0.009046 |
| 5 2 2 1 | 1 2 1 2 | 10 4 | (-) 1124 | -0.004707 |
| 5 2 2 1 | 2 2 1 2 | 11 4 | (-) 1125 | -0.002522 |
| 5 2 2 1 | 3 2 1 3 | 12 6 | (+) 1166 | -0.003301 |
| 5 2 2 1 | 5 2 1 3 | 14 6 | (-) 1168 | -0.002989 |
| 2 2 5 1 | 1 1 1 2 | 17 3 | (-) 1111 | 0.004100 |
| 2 2 5 1 | 2 1 1 2 | 18 3 | (-) 1112 | 0.003948 |
| 2 2 5 1 | 1 1 2 2 | 19 3 | (-) 1113 | -0.002771 |
| 2 2 5 1 | 2 1 2 2 | 20 3 | (-) 1114 | -0.004232 |
| 2 2 5 1 | 1 2 1 3 | 17 6 | (-) 1171 | 0.005493 |
| 2 2 5 1 | 2 2 2 3 | 20 6 | (-) 1174 | -0.005493 |
| 6 1 1 2 | 3 4 2 1 | 6 10 | (+) 1240 | 0.005213 |
| 6 1 1 2 | 2 5 1 1 | 2 11 | (+) 1256 | -0.003204 |
| 6 1 1 2 | 1 5 2 1 | 4 11 | (+) 1258 | 0.003214 |
| 5 1 2 2 | 5 5 1 1 | 14 11 | (+) 1268 | 0.002509 |
| 5 1 2 2 | 5 5 1 1 | 14 11 | (-) 1268 | -0.004464 |
| 8 1 3 2 | 1 4 1 1 | 16 10 | (+) 1250 | 0.002943 |
| 8 1 3 2 | 1 4 1 1 | 16 10 | (-) 1250 | -0.003939 |
| 2 1 5 2 | 2 3 1 1 | 18 9 | (+) 1232 | 0.004475 |
| 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | -0.006218 |
| 2 1 5 2 | 1 3 2 1 | 19 9 | (+) 1233 | -0.003052 |
| 2 1 5 2 | 1 4 1 1 | 17 10 | (+) 1251 | 0.003343 |
| 6 4 1 3 | 2 1 1 1 | 2 12 | (-) 1276 | -0.002755 |
| 5 4 2 3 | 3 1 1 1 | 12 12 | (-) 1286 | -0.008296 |
| 6 6 1 5 | 3 3 2 1 | 6 15 | (-) 1340 | 0.008296 |
| 5 6 2 5 | 3 2 1 2 | 12 17 | (+) 1386 | 0.002526 |
| 5 6 2 5 | 1 3 1 2 | 10 18 | (+) 1404 | -0.003173 |
| 8 6 3 5 | 1 2 1 1 | 16 14 | (-) 1330 | 0.002755 |
| 2 6 5 5 | 1 2 2 1 | 19 14 | (+) 1333 | 0.007806 |
| 2 6 5 5 | 2 3 1 2 | 18 18 | (-) 1412 | 0.003839 |
| 7 3 1 1 | 1 2 1 2 | 1 4 | (-) 1475 | -0.009046 |
| 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 1476 | -0.002821 |
| 7 3 1 1 | 1 2 2 2 | 4 4 | (-) 1478 | -0.009046 |
| 7 3 1 1 | 2 2 2 2 | 5 4 | (-) 1479 | -0.002786 |
| 8 3 2 1 | 1 2 1 2 | 10 4 | (-) 1484 | -0.004707 |
| 5 3 3 1 | 1 2 1 2 | 11 4 | (-) 1485 | -0.002522 |
| 5 3 3 1 | 2 2 1 3 | 12 6 | (+) 1526 | -0.003301 |
| 5 3 3 1 | 4 2 1 3 | 14 6 | (-) 1528 | -0.002989 |
| 5 3 3 1 | 5 2 1 3 | 15 6 | (-) 1529 | -0.005493 |
| 3 3 5 1 | 1 1 1 2 | 17 3 | (-) 1471 | 0.004100 |
| 3 3 5 1 | 2 1 1 2 | 18 3 | (-) 1472 | 0.003948 |
| 3 3 5 1 | 1 1 2 2 | 19 3 | (-) 1473 | -0.002771 |
| 3 3 5 1 | 2 1 2 2 | 20 3 | (-) 1474 | -0.004232 |
| 3 3 5 1 | 2 2 1 3 | 18 6 | (-) 1532 | -0.005493 |
| 7 1 1 3 | 2 2 3 1 | 8 9 | (-) 1582 | 0.002755 |
| 7 1 1 3 | 1 4 2 1 | 4 11 | (+) 1618 | 0.005213 |
| 7 1 1 3 | 2 5 1 1 | 2 12 | (+) 1636 | 0.003214 |
| 5 1 3 3 | 6 3 1 1 | 16 10 | (+) 1610 | 0.004475 |
| 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | -0.006218 |
| 5 1 3 3 | 4 4 1 1 | 14 11 | (+) 1628 | 0.002943 |
| 5 1 3 3 | 4 4 1 1 | 14 11 | (-) 1628 | -0.003939 |
| 5 1 3 3 | 5 4 1 1 | 15 11 | (+) 1629 | 0.003343 |
| 5 1 3 3 | 2 5 1 1 | 12 12 | (+) 1646 | 0.002509 |
| 5 1 3 3 | 2 5 1 1 | 12 12 | (-) 1646 | -0.004464 |
| 3 1 5 3 | 2 2 1 1 | 18 9 | (-) 1592 | 0.008296 |
| 3 1 5 3 | 1 3 1 1 | 17 10 | (+) 1611 | -0.003052 |
| 3 1 5 3 | 2 4 2 1 | 20 11 | (+) 1634 | -0.003204 |
| 3 1 5 3 | 2 5 2 1 | 20 12 | (-) 1654 | 0.002755 |
| 7 7 1 5 | 1 1 1 1 | 1 13 | (+) 1655 | -0.007806 |
| 8 7 2 5 | 1 1 1 1 | 10 13 | (-) 1664 | 0.008296 |
| 5 7 3 5 | 3 2 1 2 | 13 17 | (+) 1747 | 0.002526 |
| 5 7 3 5 | 1 3 1 2 | 11 18 | (+) 1765 | -0.003173 |
| 3 7 5 5 | 2 3 1 2 | 18 18 | (-) 1772 | 0.003839 |
| 6 4 3 1 | 1 1 1 3 | 7 3 | (+) 1803 | -0.003620 |
| 8 2 1 3 | 1 1 1 1 | 1 6 | (+) 1830 | -0.003620 |
| 8 2 1 3 | 1 2 1 1 | 1 7 | (+) 1841 | -0.009960 |
| 8 2 1 3 | 1 2 2 1 | 2 7 | (+) 1842 | 0.003877 |
| 7 2 2 3 | 1 1 1 1 | 4 6 | (+) 1833 | 0.009495 |
| 4 2 5 3 | 1 2 1 1 | 10 7 | (+) 1850 | 0.002525 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9816
Printed all single excitations greater than 0.199617
Printed all double excitations greater than 0.002475
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.8492 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5977 %
Double Excitation Contribution (+/-): 0.1014 % / 0.3008 %
||T1||/||T2|| : 15.7351
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 19 | | 0.696136 |
| 7 3 | 1 1 | 22 | | -0.696136 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 5 3 2 3 | 11 13 | (-) 419 | 0.003626 |
| 5 1 1 1 | 6 3 2 3 | 12 13 | (-) 420 | -0.004601 |
| 5 1 1 1 | 1 3 3 3 | 13 13 | (-) 421 | -0.003626 |
| 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 422 | 0.004601 |
| 1 1 5 1 | 2 3 1 2 | 26 8 | (-) 264 | -0.003002 |
| 1 1 5 1 | 4 3 1 2 | 28 8 | (-) 266 | 0.003002 |
| 6 2 2 2 | 2 2 1 1 | 20 17 | (+) 564 | -0.004249 |
| 7 2 3 2 | 1 2 1 1 | 22 17 | (+) 566 | 0.003892 |
| 1 2 5 2 | 1 2 1 1 | 25 17 | (+) 569 | 0.003608 |
| 1 2 5 2 | 1 2 1 1 | 25 17 | (-) 569 | -0.005604 |
| 1 2 5 2 | 1 2 2 1 | 30 17 | (-) 574 | 0.011685 |
| 1 2 5 2 | 2 2 2 1 | 31 17 | (-) 575 | -0.003814 |
| 1 2 5 2 | 4 2 2 1 | 33 17 | (-) 577 | 0.011273 |
| 5 3 1 3 | 6 1 1 1 | 6 18 | (-) 584 | 0.003806 |
| 5 3 1 3 | 2 1 2 1 | 8 18 | (-) 586 | 0.002995 |
| 5 3 1 3 | 3 2 1 1 | 3 19 | (-) 615 | -0.005342 |
| 5 3 1 3 | 4 2 1 1 | 4 19 | (-) 616 | 0.003772 |
| 7 3 3 3 | 1 1 1 1 | 22 18 | (+) 600 | -0.003513 |
| 7 3 3 3 | 1 1 1 1 | 22 18 | (-) 600 | 0.003698 |
| 7 3 3 3 | 2 1 1 1 | 23 18 | (+) 601 | 0.004777 |
| 7 3 3 3 | 2 1 1 1 | 23 18 | (-) 601 | -0.006526 |
| 1 3 5 3 | 3 1 1 1 | 27 18 | (-) 605 | -0.002586 |
| 1 3 5 3 | 4 1 1 1 | 28 18 | (-) 606 | -0.003595 |
| 1 3 5 3 | 5 1 1 1 | 29 18 | (-) 607 | -0.011694 |
| 1 3 5 3 | 1 1 2 1 | 30 18 | (-) 608 | 0.004422 |
| 1 3 5 3 | 2 2 1 1 | 26 19 | (-) 638 | 0.002925 |
| 5 5 1 5 | 5 1 2 1 | 11 20 | (+) 657 | 0.004249 |
| 5 5 1 5 | 1 1 3 1 | 13 20 | (+) 659 | 0.003892 |
| 5 5 1 5 | 4 1 3 1 | 16 20 | (+) 662 | -0.003608 |
| 5 5 1 5 | 4 1 3 1 | 16 20 | (-) 662 | 0.005604 |
| 5 5 1 5 | 1 2 3 1 | 13 21 | (+) 693 | 0.003513 |
| 5 5 1 5 | 1 2 3 1 | 13 21 | (-) 693 | -0.003698 |
| 5 5 1 5 | 2 2 3 1 | 14 21 | (+) 694 | -0.004777 |
| 5 5 1 5 | 2 2 3 1 | 14 21 | (-) 694 | 0.006526 |
| 5 5 1 5 | 6 2 3 1 | 18 21 | (+) 698 | -0.002736 |
| 5 5 1 5 | 6 2 3 1 | 18 21 | (-) 698 | 0.011694 |
| 5 5 1 5 | 3 3 3 1 | 15 22 | (-) 729 | -0.002925 |
| 6 5 2 5 | 3 1 1 1 | 21 20 | (+) 667 | 0.009013 |
| 6 5 2 5 | 1 2 1 1 | 19 21 | (+) 699 | -0.003662 |
| 6 5 2 5 | 1 2 1 1 | 19 21 | (-) 699 | -0.004422 |
| 6 5 2 5 | 2 2 1 1 | 20 21 | (-) 700 | 0.002586 |
| 6 5 2 5 | 3 2 1 1 | 21 21 | (-) 701 | 0.003595 |
| 7 5 3 5 | 1 1 1 1 | 22 20 | (+) 668 | -0.005261 |
| 7 5 3 5 | 1 1 1 1 | 22 20 | (-) 668 | -0.011273 |
| 7 5 3 5 | 2 1 1 1 | 23 20 | (-) 669 | -0.011685 |
| 7 5 3 5 | 3 1 1 1 | 24 20 | (-) 670 | 0.003814 |
| 1 5 5 5 | 2 1 2 1 | 31 20 | (-) 677 | -0.003806 |
| 1 5 5 5 | 4 1 2 1 | 33 20 | (-) 679 | -0.002995 |
| 1 5 5 5 | 4 2 1 1 | 28 21 | (-) 708 | 0.005342 |
| 1 5 5 5 | 5 2 1 1 | 29 21 | (-) 709 | -0.003772 |
| 1 5 5 5 | 4 3 1 2 | 28 28 | (-) 946 | -0.004088 |
| 1 5 5 5 | 5 3 1 2 | 29 28 | (-) 947 | 0.004319 |
| 1 5 5 5 | 1 3 2 2 | 30 28 | (-) 948 | 0.004088 |
| 1 5 5 5 | 2 3 2 2 | 31 28 | (-) 949 | -0.004319 |
| 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 1115 | -0.002956 |
| 6 2 1 1 | 3 2 1 2 | 3 4 | (-) 1117 | 0.009105 |
| 6 2 1 1 | 1 2 2 2 | 4 4 | (-) 1118 | -0.002870 |
| 6 2 1 1 | 3 2 2 2 | 6 4 | (-) 1120 | -0.004801 |
| 5 2 2 1 | 1 2 1 2 | 10 4 | (-) 1124 | -0.004900 |
| 5 2 2 1 | 2 2 1 2 | 11 4 | (-) 1125 | -0.002641 |
| 5 2 2 1 | 3 2 1 3 | 12 6 | (+) 1166 | -0.003435 |
| 5 2 2 1 | 5 2 1 3 | 14 6 | (-) 1168 | -0.003037 |
| 2 2 5 1 | 1 1 1 2 | 17 3 | (-) 1111 | 0.004173 |
| 2 2 5 1 | 2 1 1 2 | 18 3 | (-) 1112 | 0.004022 |
| 2 2 5 1 | 1 1 2 2 | 19 3 | (-) 1113 | -0.002862 |
| 2 2 5 1 | 2 1 2 2 | 20 3 | (-) 1114 | -0.004290 |
| 2 2 5 1 | 1 2 1 3 | 17 6 | (-) 1171 | 0.005358 |
| 6 1 1 2 | 3 4 2 1 | 6 10 | (+) 1240 | 0.005297 |
| 6 1 1 2 | 2 5 1 1 | 2 11 | (+) 1256 | -0.003188 |
| 6 1 1 2 | 1 5 2 1 | 4 11 | (+) 1258 | 0.003230 |
| 5 1 2 2 | 5 3 1 1 | 14 9 | (-) 1228 | -0.004013 |
| 5 1 2 2 | 3 4 1 1 | 12 10 | (-) 1246 | -0.003457 |
| 5 1 2 2 | 1 5 1 1 | 10 11 | (-) 1264 | -0.003796 |
| 5 1 2 2 | 5 5 1 1 | 14 11 | (+) 1268 | 0.002698 |
| 5 1 2 2 | 5 5 1 1 | 14 11 | (-) 1268 | -0.004726 |
| 8 1 3 2 | 1 4 1 1 | 16 10 | (+) 1250 | 0.002678 |
| 8 1 3 2 | 1 4 1 1 | 16 10 | (-) 1250 | -0.004299 |
| 2 1 5 2 | 2 3 1 1 | 18 9 | (+) 1232 | 0.004407 |
| 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | -0.007103 |
| 2 1 5 2 | 1 3 2 1 | 19 9 | (+) 1233 | -0.003476 |
| 2 1 5 2 | 1 3 2 1 | 19 9 | (-) 1233 | -0.002552 |
| 2 1 5 2 | 1 4 1 1 | 17 10 | (+) 1251 | 0.003168 |
| 6 4 1 3 | 2 1 1 1 | 2 12 | (-) 1276 | -0.002588 |
| 6 4 1 3 | 2 1 3 1 | 8 12 | (-) 1282 | -0.003688 |
| 5 4 2 3 | 3 1 1 1 | 12 12 | (-) 1286 | -0.007998 |
| 5 6 2 5 | 3 2 1 2 | 12 17 | (+) 1386 | 0.002570 |
| 5 6 2 5 | 1 3 1 2 | 10 18 | (+) 1404 | -0.003186 |
| 8 6 3 5 | 1 2 1 1 | 16 14 | (-) 1330 | -0.002801 |
| 2 6 5 5 | 1 2 2 1 | 19 14 | (-) 1333 | 0.003826 |
| 2 6 5 5 | 2 3 1 2 | 18 18 | (-) 1412 | 0.003781 |
| 7 3 1 1 | 1 2 1 2 | 1 4 | (-) 1475 | 0.004801 |
| 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 1476 | 0.002956 |
| 7 3 1 1 | 1 2 2 2 | 4 4 | (-) 1478 | 0.009105 |
| 7 3 1 1 | 2 2 2 2 | 5 4 | (-) 1479 | 0.002870 |
| 8 3 2 1 | 1 2 1 2 | 10 4 | (-) 1484 | 0.004900 |
| 5 3 3 1 | 1 2 1 2 | 11 4 | (-) 1485 | 0.002641 |
| 5 3 3 1 | 2 2 1 3 | 12 6 | (+) 1526 | 0.003435 |
| 5 3 3 1 | 4 2 1 3 | 14 6 | (-) 1528 | 0.003037 |
| 3 3 5 1 | 1 1 1 2 | 17 3 | (-) 1471 | -0.004173 |
| 3 3 5 1 | 2 1 1 2 | 18 3 | (-) 1472 | -0.004022 |
| 3 3 5 1 | 1 1 2 2 | 19 3 | (-) 1473 | 0.002862 |
| 3 3 5 1 | 2 1 2 2 | 20 3 | (-) 1474 | 0.004290 |
| 3 3 5 1 | 2 2 1 3 | 18 6 | (-) 1532 | 0.005358 |
| 7 1 1 3 | 2 2 3 1 | 8 9 | (-) 1582 | 0.002801 |
| 7 1 1 3 | 1 3 3 1 | 7 10 | (-) 1601 | 0.004013 |
| 7 1 1 3 | 1 4 2 1 | 4 11 | (+) 1618 | -0.005297 |
| 7 1 1 3 | 2 4 2 1 | 5 11 | (+) 1619 | -0.002793 |
| 7 1 1 3 | 2 4 2 1 | 5 11 | (-) 1619 | 0.003457 |
| 7 1 1 3 | 2 5 1 1 | 2 12 | (+) 1636 | -0.003230 |
| 7 1 1 3 | 3 5 1 1 | 3 12 | (-) 1637 | 0.003796 |
| 5 1 3 3 | 2 2 1 1 | 12 9 | (-) 1586 | 0.003826 |
| 5 1 3 3 | 6 3 1 1 | 16 10 | (+) 1610 | -0.004407 |
| 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | 0.007103 |
| 5 1 3 3 | 4 4 1 1 | 14 11 | (+) 1628 | -0.002678 |
| 5 1 3 3 | 4 4 1 1 | 14 11 | (-) 1628 | 0.004299 |
| 5 1 3 3 | 5 4 1 1 | 15 11 | (+) 1629 | -0.003168 |
| 5 1 3 3 | 2 5 1 1 | 12 12 | (+) 1646 | -0.002698 |
| 5 1 3 3 | 2 5 1 1 | 12 12 | (-) 1646 | 0.004726 |
| 3 1 5 3 | 1 3 1 1 | 17 10 | (+) 1611 | 0.003476 |
| 3 1 5 3 | 1 3 1 1 | 17 10 | (-) 1611 | 0.002552 |
| 3 1 5 3 | 2 4 2 1 | 20 11 | (+) 1634 | 0.003188 |
| 3 1 5 3 | 2 5 2 1 | 20 12 | (-) 1654 | -0.002588 |
| 7 7 1 5 | 1 1 1 1 | 1 13 | (-) 1655 | -0.003688 |
| 8 7 2 5 | 1 1 1 1 | 10 13 | (-) 1664 | -0.007998 |
| 5 7 3 5 | 3 2 1 2 | 13 17 | (+) 1747 | -0.002570 |
| 5 7 3 5 | 1 3 1 2 | 11 18 | (+) 1765 | 0.003186 |
| 3 7 5 5 | 2 3 1 2 | 18 18 | (-) 1772 | -0.003781 |
| 6 4 3 1 | 1 1 1 3 | 7 3 | (+) 1803 | 0.004422 |
| 6 4 3 1 | 1 1 1 3 | 7 3 | (-) 1803 | 0.004870 |
| 6 4 3 1 | 2 1 1 3 | 8 3 | (+) 1804 | 0.002871 |
| 6 4 3 1 | 2 1 1 3 | 8 3 | (-) 1804 | 0.002738 |
| 8 3 1 2 | 1 1 3 1 | 3 4 | (+) 1810 | 0.003849 |
| 8 3 1 2 | 1 1 3 1 | 3 4 | (-) 1810 | 0.004535 |
| 8 2 1 3 | 1 1 1 1 | 1 6 | (+) 1830 | -0.004422 |
| 8 2 1 3 | 1 1 1 1 | 1 6 | (-) 1830 | -0.004870 |
| 8 2 1 3 | 1 1 2 1 | 2 6 | (+) 1831 | -0.002871 |
| 8 2 1 3 | 1 1 2 1 | 2 6 | (-) 1831 | -0.002738 |
| 8 2 1 3 | 1 1 3 1 | 3 6 | (+) 1832 | 0.009013 |
| 8 2 1 3 | 1 2 1 1 | 1 7 | (+) 1841 | -0.002736 |
| 8 2 1 3 | 1 2 2 1 | 2 7 | (+) 1842 | -0.003662 |
| 7 2 2 3 | 1 1 1 1 | 4 6 | (+) 1833 | -0.005261 |
| 6 2 3 3 | 2 1 1 1 | 8 6 | (+) 1837 | -0.003849 |
| 6 2 3 3 | 2 1 1 1 | 8 6 | (-) 1837 | -0.004535 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9862
Printed all single excitations greater than 0.199597
Printed all double excitations greater than 0.002537
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.0003 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9672 %
Double Excitation Contribution (+/-): 0.3246 % / 0.7082 %
||T1||/||T2|| : 9.7891
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 13 | | 0.959434 |
+-----------------------------------------------------------------------------+
| 5 3 1 3 | 6 1 1 1 | 6 18 | (-) 584 | 0.036731 |
| 1 5 5 5 | 2 1 2 1 | 31 20 | (-) 677 | 0.036731 |
| 2 1 5 2 | 2 3 1 1 | 18 9 | (+) 1232 | -0.024046 |
| 5 1 3 3 | 6 3 1 1 | 16 10 | (+) 1610 | -0.024046 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9614
Printed all single excitations greater than 0.198965
Printed all double excitations greater than 0.020325
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1630
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 7
Start vector guessed from diagonal
... selected element no. 10
Start vector guessed from diagonal
... selected element no. 19
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4447576421 12.1024710787
2 0.9792758038 26.6474501434
3 1.0756703633 29.2704795387
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -108.717885115026348
@@ 6 2 -108.183366953346678
@@ 6 3 -108.086972393808992
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.1025 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2797 %
Double Excitation Contribution : 3.7203 %
||T1||/||T2|| : 5.0872
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 7 | | 0.971589 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 6 2 2 1 | 12 8 | 250 | 0.049431 |
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.105889 |
| 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.083353 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9821
Printed all single excitations greater than 0.196244
Printed all double excitations greater than 0.038576
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.6475 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0435 %
Double Excitation Contribution : 2.9565 %
||T1||/||T2|| : 5.7292
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 10 | | 0.981859 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 1 4 1 1 | 25 10 | 331 | 0.038406 |
| 1 1 5 2 | 2 4 1 1 | 26 10 | 332 | -0.042497 |
| 5 4 1 3 | 6 1 2 1 | 12 12 | 386 | -0.037781 |
| 5 1 2 1 | 1 5 1 3 | 10 15 | 902 | 0.048336 |
| 5 1 2 1 | 6 5 1 3 | 15 15 | 907 | -0.048341 |
| 2 1 5 1 | 1 5 1 3 | 17 15 | 909 | -0.045134 |
| 6 2 1 2 | 2 1 2 1 | 5 16 | 917 | -0.061533 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9896
Printed all single excitations greater than 0.197021
Printed all double excitations greater than 0.034389
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.2705 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6398 %
Double Excitation Contribution : 4.3602 %
||T1||/||T2|| : 4.6835
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 19 | | 0.969625 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 1 5 1 1 | 1 11 | 341 | 0.050598 |
| 7 1 3 2 | 2 4 1 1 | 23 10 | 329 | 0.087882 |
| 5 4 1 3 | 3 1 2 1 | 9 12 | 383 | 0.087986 |
| 5 6 1 5 | 1 2 1 2 | 1 17 | 545 | -0.046658 |
| 5 6 1 5 | 6 2 2 2 | 12 17 | 556 | -0.047271 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9811
Printed all single excitations greater than 0.195591
Printed all double excitations greater than 0.041762
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3240
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 7
Start vector guessed from diagonal
... selected element no. 10
Start vector guessed from diagonal
... selected element no. 19
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3863111178 10.5120602510
2 0.9560468832 26.0153590612
3 1.0578953096 28.7867957226
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -108.776331639297211
@@ 6 2 -108.206595873909691
@@ 6 3 -108.104747447528680
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.5121 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0980 %
Double Excitation Contribution (+/-): 0.2620 % / 0.6400 %
||T1||/||T2|| : 10.4814
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 7 | | 0.984481 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | 0.028772 |
| 6 4 2 3 | 2 1 1 1 | 20 12 | (-) 394 | 0.040185 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | -0.028686 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9861
Printed all single excitations greater than 0.199096
Printed all double excitations greater than 0.018995
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.0154 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1723 %
Double Excitation Contribution (+/-): 0.2229 % / 0.6048 %
||T1||/||T2|| : 10.9460
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 10 | | 0.975052 |
+-----------------------------------------------------------------------------+
| 5 1 2 1 | 1 5 1 3 | 10 15 | (-) 902 | -0.023398 |
| 5 1 2 1 | 6 5 1 3 | 15 15 | (-) 907 | 0.024941 |
| 2 1 5 1 | 1 5 1 3 | 17 15 | (-) 909 | 0.021805 |
| 6 2 1 2 | 2 1 2 1 | 5 16 | (-) 917 | 0.020056 |
| 5 3 3 2 | 4 2 1 1 | 14 5 | (+) 1326 | 0.021596 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.199171
Printed all double excitations greater than 0.018196
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.7868 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8162 %
Double Excitation Contribution (+/-): 0.3329 % / 0.8509 %
||T1||/||T2|| : 9.1365
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 19 | | 0.960185 |
| 6 1 | 2 3 | 8 | | -0.208803 |
+-----------------------------------------------------------------------------+
| 7 1 3 2 | 2 4 1 1 | 23 10 | (+) 329 | 0.031773 |
| 7 1 3 2 | 2 4 1 1 | 23 10 | (-) 329 | 0.038735 |
| 5 4 1 3 | 3 1 2 1 | 9 12 | (+) 383 | 0.027993 |
| 5 4 1 3 | 3 1 2 1 | 9 12 | (-) 383 | 0.039846 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9851
Printed all single excitations greater than 0.198813
Printed all double excitations greater than 0.021760
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1630
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 7
Start vector guessed from diagonal
... selected element no. 11
Start vector guessed from diagonal
... selected element no. 19
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4447576421 12.1024710787
2 0.9792758038 26.6474501434
3 1.0756703633 29.2704795387
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -108.717885115026348
@@ 7 2 -108.183366953346678
@@ 7 3 -108.086972393809006
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.1025 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2797 %
Double Excitation Contribution : 3.7203 %
||T1||/||T2|| : 5.0872
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 7 | | 0.971589 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 1 2 1 | 12 8 | 250 | 0.049431 |
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.105889 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.083353 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9821
Printed all single excitations greater than 0.196244
Printed all double excitations greater than 0.038576
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.6475 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0435 %
Double Excitation Contribution : 2.9565 %
||T1||/||T2|| : 5.7292
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 11 | | 0.981859 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 5 2 1 | 12 12 | 386 | 0.038406 |
| 5 1 1 3 | 1 5 3 1 | 13 12 | 387 | -0.042497 |
| 1 1 5 3 | 3 3 1 1 | 27 10 | 333 | -0.037781 |
| 7 2 1 2 | 1 2 1 1 | 1 17 | 1113 | 0.048336 |
| 7 2 1 2 | 3 2 2 1 | 6 17 | 1118 | -0.045134 |
| 7 2 1 2 | 2 2 3 1 | 8 17 | 1120 | -0.048341 |
| 5 2 3 2 | 6 2 1 1 | 16 17 | 1128 | -0.061533 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9896
Printed all single excitations greater than 0.197021
Printed all double excitations greater than 0.034389
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.2705 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6398 %
Double Excitation Contribution : 4.3602 %
||T1||/||T2|| : 4.6835
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 19 | | 0.969625 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 3 5 2 1 | 9 12 | 383 | 0.087882 |
| 6 1 2 3 | 3 5 1 1 | 21 12 | 395 | 0.050598 |
| 7 1 3 3 | 2 3 1 1 | 23 10 | 329 | 0.087986 |
| 5 7 1 5 | 1 2 1 2 | 1 17 | 545 | -0.046658 |
| 5 7 1 5 | 6 2 2 2 | 12 17 | 556 | -0.047271 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9811
Printed all single excitations greater than 0.195591
Printed all double excitations greater than 0.041762
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3240
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 7
Start vector guessed from diagonal
... selected element no. 11
Start vector guessed from diagonal
... selected element no. 19
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3863111178 10.5120602510
2 0.9560468832 26.0153590612
3 1.0578953096 28.7867957226
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -108.776331639297211
@@ 7 2 -108.206595873909691
@@ 7 3 -108.104747447528695
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.5121 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0980 %
Double Excitation Contribution (+/-): 0.2620 % / 0.6400 %
||T1||/||T2|| : 10.4814
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 7 | | 0.984481 |
+-----------------------------------------------------------------------------+
| 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | 0.028772 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | 0.028686 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | (-) 340 | 0.040185 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9861
Printed all single excitations greater than 0.199096
Printed all double excitations greater than 0.018995
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.0154 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1723 %
Double Excitation Contribution (+/-): 0.2229 % / 0.6048 %
||T1||/||T2|| : 10.9460
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 11 | | 0.975052 |
+-----------------------------------------------------------------------------+
| 7 2 1 2 | 1 2 1 1 | 1 17 | (-) 1113 | -0.023398 |
| 7 2 1 2 | 3 2 2 1 | 6 17 | (+) 1118 | -0.021596 |
| 7 2 1 2 | 3 2 2 1 | 6 17 | (-) 1118 | 0.021805 |
| 7 2 1 2 | 2 2 3 1 | 8 17 | (-) 1120 | 0.024941 |
| 5 2 3 2 | 6 2 1 1 | 16 17 | (-) 1128 | 0.020056 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.199171
Printed all double excitations greater than 0.018196
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.7868 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8162 %
Double Excitation Contribution (+/-): 0.3329 % / 0.8509 %
||T1||/||T2|| : 9.1365
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 19 | | 0.960185 |
| 7 1 | 2 3 | 8 | | -0.208803 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 3 5 2 1 | 9 12 | (+) 383 | 0.031773 |
| 5 1 1 3 | 3 5 2 1 | 9 12 | (-) 383 | 0.038735 |
| 7 1 3 3 | 2 3 1 1 | 23 10 | (+) 329 | 0.027993 |
| 7 1 3 3 | 2 3 1 1 | 23 10 | (-) 329 | 0.039846 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9851
Printed all single excitations greater than 0.198813
Printed all double excitations greater than 0.021760
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1378
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 4
Start vector guessed from diagonal
... selected element no. 7
Start vector guessed from diagonal
... selected element no. 8
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5120483773 13.9335451300
2 0.5289142214 14.3924880913
3 1.3239172390 36.0256206526
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -108.650594379754452
@@ 8 2 -108.633728535747437
@@ 8 3 -107.838725518097590
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.9335 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5930 %
Double Excitation Contribution : 1.4070 %
||T1||/||T2|| : 8.3710
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 7 | | -0.695096 |
| 7 2 | 1 1 | 4 | | 0.695098 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 2 1 2 3 | 8 3 | 76 | -0.005908 |
| 5 4 1 1 | 4 1 2 3 | 10 3 | 78 | 0.005908 |
| 6 3 2 2 | 1 1 1 1 | 19 4 | 121 | 0.007144 |
| 6 3 2 2 | 2 1 1 1 | 20 4 | 122 | -0.009229 |
| 6 3 2 2 | 3 1 1 1 | 21 4 | 123 | -0.007144 |
| 7 3 3 2 | 1 1 1 1 | 22 4 | 124 | 0.009229 |
| 1 3 5 2 | 4 2 1 1 | 28 5 | 164 | -0.009799 |
| 1 3 5 2 | 5 2 1 1 | 29 5 | 165 | -0.005543 |
| 1 3 5 2 | 1 2 2 1 | 30 5 | 166 | 0.010933 |
| 1 3 5 2 | 2 2 2 1 | 31 5 | 167 | -0.014761 |
| 1 3 5 2 | 3 2 2 1 | 32 5 | 168 | -0.007512 |
| 1 3 5 2 | 4 2 2 1 | 33 5 | 169 | 0.019222 |
| 5 2 1 3 | 1 1 1 1 | 1 6 | 171 | -0.009138 |
| 5 2 1 3 | 5 1 1 1 | 5 6 | 175 | 0.011103 |
| 5 2 1 3 | 6 1 1 1 | 6 6 | 176 | -0.007979 |
| 5 2 1 3 | 1 1 2 1 | 7 6 | 177 | -0.010145 |
| 5 2 1 3 | 2 1 2 1 | 8 6 | 178 | 0.008973 |
| 5 2 1 3 | 1 2 1 1 | 1 7 | 205 | 0.007979 |
| 6 2 2 3 | 3 1 1 1 | 21 6 | 191 | 0.009799 |
| 7 2 3 3 | 1 1 1 1 | 22 6 | 192 | 0.005543 |
| 7 2 3 3 | 2 1 1 1 | 23 6 | 193 | 0.007513 |
| 7 2 3 3 | 3 1 1 1 | 24 6 | 194 | -0.019223 |
| 1 2 5 3 | 1 1 1 1 | 25 6 | 195 | -0.010932 |
| 1 2 5 3 | 2 1 1 1 | 26 6 | 196 | 0.014761 |
| 1 2 5 3 | 4 1 1 1 | 28 6 | 198 | 0.009138 |
| 1 2 5 3 | 3 1 2 1 | 32 6 | 202 | 0.010145 |
| 1 2 5 3 | 4 1 2 1 | 33 6 | 203 | -0.008973 |
| 1 2 5 3 | 5 1 2 1 | 34 6 | 204 | -0.011103 |
| 5 8 1 5 | 2 1 1 2 | 2 9 | 274 | -0.008155 |
| 5 8 1 5 | 3 1 1 2 | 3 9 | 275 | 0.008661 |
| 5 8 1 5 | 4 1 1 2 | 4 9 | 276 | 0.008155 |
| 5 8 1 5 | 5 1 1 2 | 5 9 | 277 | -0.008661 |
| 6 3 1 1 | 1 2 1 2 | 1 4 | 367 | -0.018959 |
| 6 3 1 1 | 2 2 1 2 | 2 4 | 368 | -0.005012 |
| 6 3 1 1 | 1 2 2 2 | 4 4 | 370 | -0.018959 |
| 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | -0.010244 |
| 5 3 2 1 | 2 2 1 2 | 11 4 | 377 | -0.005489 |
| 5 3 2 1 | 5 2 1 3 | 14 6 | 420 | -0.006252 |
| 5 3 2 1 | 6 2 1 3 | 15 6 | 421 | -0.011561 |
| 2 3 5 1 | 1 1 1 2 | 17 3 | 363 | 0.008495 |
| 2 3 5 1 | 2 1 1 2 | 18 3 | 364 | 0.008221 |
| 2 3 5 1 | 1 1 2 2 | 19 3 | 365 | -0.005938 |
| 2 3 5 1 | 2 1 2 2 | 20 3 | 366 | -0.008863 |
| 2 3 5 1 | 2 2 1 3 | 18 6 | 424 | -0.011560 |
| 6 1 1 3 | 3 2 3 1 | 9 9 | 475 | 0.007982 |
| 6 1 1 3 | 1 3 3 1 | 7 10 | 493 | 0.006983 |
| 6 1 1 3 | 2 4 2 1 | 5 11 | 511 | 0.007455 |
| 6 1 1 3 | 2 4 3 1 | 8 11 | 514 | 0.007455 |
| 6 1 1 3 | 2 5 1 1 | 2 12 | 528 | -0.005574 |
| 6 1 1 3 | 1 5 3 1 | 7 12 | 533 | -0.004918 |
| 5 1 2 3 | 3 2 1 1 | 12 9 | 478 | 0.007982 |
| 5 1 2 3 | 1 3 1 1 | 10 10 | 496 | 0.006983 |
| 5 1 2 3 | 3 5 1 1 | 12 12 | 538 | -0.017010 |
| 6 7 1 5 | 1 3 1 1 | 1 15 | 587 | 0.004918 |
| 6 7 1 5 | 3 3 2 1 | 6 15 | 592 | 0.017010 |
| 8 7 3 5 | 1 2 1 1 | 16 14 | 582 | 0.005574 |
| 2 7 5 5 | 2 3 1 2 | 18 18 | 664 | 0.007802 |
| 7 2 1 1 | 1 2 1 2 | 1 4 | 727 | 0.005012 |
| 7 2 1 1 | 3 2 1 2 | 3 4 | 729 | -0.018960 |
| 7 2 1 1 | 3 2 2 2 | 6 4 | 732 | 0.018960 |
| 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | 0.010244 |
| 5 2 3 1 | 1 2 1 2 | 11 4 | 737 | 0.005489 |
| 5 2 3 1 | 4 2 1 3 | 14 6 | 780 | 0.006253 |
| 3 2 5 1 | 1 1 1 2 | 17 3 | 723 | -0.008495 |
| 3 2 5 1 | 2 1 1 2 | 18 3 | 724 | -0.008221 |
| 3 2 5 1 | 1 1 2 2 | 19 3 | 725 | 0.005938 |
| 3 2 5 1 | 2 1 2 2 | 20 3 | 726 | 0.008863 |
| 3 2 5 1 | 1 2 1 3 | 17 6 | 783 | -0.011561 |
| 3 2 5 1 | 2 2 2 3 | 20 6 | 786 | 0.011561 |
| 7 1 1 2 | 2 3 3 1 | 8 9 | 834 | -0.005574 |
| 7 1 1 2 | 3 4 3 1 | 9 10 | 855 | 0.007982 |
| 7 1 1 2 | 1 5 3 1 | 7 11 | 873 | 0.006983 |
| 8 1 2 2 | 1 5 1 1 | 10 11 | 876 | -0.006983 |
| 5 1 3 2 | 2 3 1 1 | 12 9 | 838 | -0.004918 |
| 5 1 3 2 | 2 4 1 1 | 12 10 | 858 | -0.007982 |
| 3 1 5 2 | 2 3 1 1 | 18 9 | 844 | -0.017010 |
| 7 4 1 3 | 2 1 2 1 | 5 12 | 891 | 0.007455 |
| 7 4 1 3 | 2 1 3 1 | 8 12 | 894 | -0.007455 |
| 3 4 5 3 | 2 1 2 1 | 20 12 | 906 | -0.005574 |
| 7 6 1 5 | 1 1 2 1 | 4 13 | 910 | -0.004918 |
| 8 6 2 5 | 1 1 1 1 | 10 13 | 916 | -0.017010 |
| 3 6 5 5 | 2 3 1 2 | 18 18 | 1024 | -0.007802 |
| 8 1 1 1 | 1 5 2 2 | 2 10 | 1127 | -0.009799 |
| 8 1 1 1 | 1 1 1 3 | 1 11 | 1137 | -0.010867 |
| 8 1 1 1 | 1 1 2 3 | 2 11 | 1138 | -0.006810 |
| 8 1 1 1 | 1 2 1 3 | 1 12 | 1148 | -0.009138 |
| 8 1 1 1 | 1 3 3 3 | 3 13 | 1161 | -0.007606 |
| 7 1 2 1 | 2 5 1 2 | 5 10 | 1130 | 0.011658 |
| 7 1 2 1 | 1 3 1 3 | 4 13 | 1162 | 0.013277 |
| 6 1 3 1 | 1 5 1 2 | 7 10 | 1132 | -0.005543 |
| 6 1 3 1 | 3 1 1 3 | 9 11 | 1145 | -0.007970 |
| 6 1 3 1 | 3 2 1 3 | 9 12 | 1156 | 0.004900 |
| 6 1 3 1 | 2 3 1 3 | 8 13 | 1166 | 0.015670 |
| 6 1 3 1 | 1 4 1 3 | 7 14 | 1176 | 0.010981 |
| 6 1 3 1 | 2 4 1 3 | 8 14 | 1177 | -0.007584 |
| 6 1 3 1 | 3 4 1 3 | 9 14 | 1178 | 0.005161 |
| 4 1 5 1 | 1 5 1 2 | 10 10 | 1135 | -0.014287 |
| 4 1 5 1 | 1 5 2 2 | 11 10 | 1136 | -0.011271 |
| 4 1 5 1 | 1 1 2 3 | 11 11 | 1147 | -0.006123 |
| 4 1 5 1 | 1 3 1 3 | 10 13 | 1168 | 0.016628 |
| 8 3 1 3 | 1 2 1 1 | 1 19 | 1225 | -0.005543 |
| 7 3 2 3 | 1 2 1 1 | 4 19 | 1228 | 0.010868 |
| 7 3 2 3 | 2 2 1 1 | 5 19 | 1229 | 0.006810 |
| 7 3 2 3 | 3 2 1 1 | 6 19 | 1230 | 0.014288 |
| 6 3 3 3 | 1 1 1 1 | 7 18 | 1220 | -0.009799 |
| 6 3 3 3 | 1 2 1 1 | 7 19 | 1231 | 0.011271 |
| 4 3 5 3 | 1 1 1 1 | 10 18 | 1223 | -0.011658 |
| 8 5 1 5 | 1 1 3 1 | 3 20 | 1238 | 0.007971 |
| 8 5 1 5 | 1 2 3 1 | 3 21 | 1249 | -0.004900 |
| 8 5 1 5 | 1 3 2 1 | 2 22 | 1259 | -0.016628 |
| 8 5 1 5 | 1 4 1 1 | 1 23 | 1269 | -0.010981 |
| 8 5 1 5 | 1 4 2 1 | 2 23 | 1270 | 0.007584 |
| 8 5 1 5 | 1 4 3 1 | 3 23 | 1271 | -0.005161 |
| 7 5 2 5 | 2 1 1 1 | 5 20 | 1240 | 0.006123 |
| 7 5 2 5 | 3 1 1 1 | 6 20 | 1241 | -0.009138 |
| 7 5 2 5 | 1 3 1 1 | 4 22 | 1261 | -0.015670 |
| 6 5 3 5 | 2 2 1 1 | 8 21 | 1254 | 0.007606 |
| 6 5 3 5 | 3 2 1 1 | 9 21 | 1255 | -0.013277 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9892
Printed all single excitations greater than 0.198588
Printed all double excitations greater than 0.004745
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.3925 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2311 %
Double Excitation Contribution : 1.7689 %
||T1||/||T2|| : 7.4520
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 7 | | 0.695304 |
| 7 2 | 1 1 | 4 | | 0.695303 |
+-----------------------------------------------------------------------------+
| 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | 0.027360 |
| 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | 0.036267 |
| 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | 0.027360 |
| 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | 0.036269 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.198223
Printed all double excitations greater than 0.026600
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 36.0256 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4388 %
Double Excitation Contribution : 4.5612 %
||T1||/||T2|| : 4.5743
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 2 1 | 8 | | 0.685701 |
| 7 2 | 2 1 | 5 | | 0.685821 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 1 2 2 1 | 30 5 | 166 | 0.052799 |
| 1 3 5 2 | 3 2 2 1 | 32 5 | 168 | 0.063553 |
| 7 2 3 3 | 2 1 1 1 | 23 6 | 193 | 0.063562 |
| 1 2 5 3 | 1 1 1 1 | 25 6 | 195 | 0.052791 |
| 8 1 1 1 | 1 1 1 3 | 1 11 | 1137 | 0.054750 |
| 4 1 5 1 | 1 5 1 2 | 10 10 | 1135 | 0.046860 |
| 7 3 2 3 | 1 2 1 1 | 4 19 | 1228 | 0.054744 |
| 7 3 2 3 | 3 2 1 1 | 6 19 | 1230 | 0.046854 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9821
Printed all single excitations greater than 0.195386
Printed all double excitations greater than 0.042714
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2745
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 4
Start vector guessed from diagonal
... selected element no. 7
Start vector guessed from diagonal
... selected element no. 8
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4722002700 12.8492229707
2 0.5093597310 13.8603833427
3 1.3053612915 35.5206876349
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -108.690442487107433
@@ 8 2 -108.653283026047987
@@ 8 3 -107.857281465633008
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.8492 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5978 %
Double Excitation Contribution (+/-): 0.1014 % / 0.3008 %
||T1||/||T2|| : 15.7364
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 7 | | 0.696129 |
| 7 2 | 1 1 | 4 | | 0.696143 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 2 1 2 3 | 8 3 | (-) 76 | -0.003001 |
| 5 4 1 1 | 4 1 2 3 | 10 3 | (-) 78 | -0.003002 |
| 6 3 2 2 | 1 1 1 1 | 19 4 | (-) 121 | 0.003626 |
| 6 3 2 2 | 2 1 1 1 | 20 4 | (-) 122 | -0.004602 |
| 6 3 2 2 | 3 1 1 1 | 21 4 | (-) 123 | 0.003625 |
| 7 3 3 2 | 1 1 1 1 | 22 4 | (-) 124 | -0.004602 |
| 1 3 5 2 | 4 2 1 1 | 28 5 | (+) 164 | -0.003894 |
| 1 3 5 2 | 1 2 2 1 | 30 5 | (-) 166 | 0.005002 |
| 1 3 5 2 | 2 2 2 1 | 31 5 | (-) 167 | -0.006813 |
| 1 3 5 2 | 3 2 2 1 | 32 5 | (-) 168 | 0.005742 |
| 1 3 5 2 | 4 2 2 1 | 33 5 | (-) 169 | -0.008271 |
| 5 2 1 3 | 5 1 1 1 | 5 6 | (-) 175 | 0.003764 |
| 5 2 1 3 | 6 1 1 1 | 6 6 | (-) 176 | -0.003684 |
| 5 2 1 3 | 1 1 2 1 | 7 6 | (-) 177 | 0.005341 |
| 5 2 1 3 | 2 1 2 1 | 8 6 | (-) 178 | -0.004334 |
| 5 2 1 3 | 1 2 1 1 | 1 7 | (-) 205 | -0.003685 |
| 6 2 2 3 | 3 1 1 1 | 21 6 | (+) 191 | -0.003894 |
| 7 2 3 3 | 2 1 1 1 | 23 6 | (+) 193 | 0.009011 |
| 7 2 3 3 | 2 1 1 1 | 23 6 | (-) 193 | 0.005745 |
| 7 2 3 3 | 3 1 1 1 | 24 6 | (+) 194 | -0.005260 |
| 7 2 3 3 | 3 1 1 1 | 24 6 | (-) 194 | -0.008271 |
| 1 2 5 3 | 1 1 1 1 | 25 6 | (-) 195 | 0.005001 |
| 1 2 5 3 | 2 1 1 1 | 26 6 | (-) 196 | -0.006813 |
| 1 2 5 3 | 3 1 2 1 | 32 6 | (+) 202 | -0.002735 |
| 1 2 5 3 | 3 1 2 1 | 32 6 | (-) 202 | 0.005342 |
| 1 2 5 3 | 4 1 2 1 | 33 6 | (+) 203 | -0.003662 |
| 1 2 5 3 | 4 1 2 1 | 33 6 | (-) 203 | -0.004334 |
| 1 2 5 3 | 5 1 2 1 | 34 6 | (-) 204 | 0.003763 |
| 5 8 1 5 | 2 1 1 2 | 2 9 | (-) 274 | -0.004087 |
| 5 8 1 5 | 3 1 1 2 | 3 9 | (-) 275 | 0.004319 |
| 5 8 1 5 | 4 1 1 2 | 4 9 | (-) 276 | -0.004086 |
| 5 8 1 5 | 5 1 1 2 | 5 9 | (-) 277 | 0.004319 |
| 6 3 1 1 | 1 2 1 2 | 1 4 | (-) 367 | -0.009105 |
| 6 3 1 1 | 2 2 1 2 | 2 4 | (-) 368 | -0.002954 |
| 6 3 1 1 | 1 2 2 2 | 4 4 | (-) 370 | -0.004801 |
| 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 371 | -0.002871 |
| 5 3 2 1 | 1 2 1 2 | 10 4 | (-) 376 | -0.004895 |
| 5 3 2 1 | 2 2 1 2 | 11 4 | (-) 377 | -0.002640 |
| 5 3 2 1 | 3 2 1 3 | 12 6 | (+) 418 | -0.003435 |
| 5 3 2 1 | 5 2 1 3 | 14 6 | (-) 420 | -0.003036 |
| 5 3 2 1 | 6 2 1 3 | 15 6 | (-) 421 | -0.005356 |
| 2 3 5 1 | 1 1 1 2 | 17 3 | (-) 363 | 0.004174 |
| 2 3 5 1 | 2 1 1 2 | 18 3 | (-) 364 | 0.004023 |
| 2 3 5 1 | 1 1 2 2 | 19 3 | (-) 365 | -0.002861 |
| 2 3 5 1 | 2 1 2 2 | 20 3 | (-) 366 | -0.004290 |
| 6 1 1 3 | 3 3 2 1 | 6 10 | (+) 492 | 0.005297 |
| 6 1 1 3 | 2 4 1 1 | 2 11 | (+) 508 | -0.003188 |
| 6 1 1 3 | 1 4 2 1 | 4 11 | (+) 510 | 0.003230 |
| 6 1 1 3 | 2 4 3 1 | 8 11 | (-) 514 | -0.003796 |
| 6 1 1 3 | 2 5 1 1 | 2 12 | (-) 528 | 0.002802 |
| 6 1 1 3 | 3 5 1 1 | 3 12 | (-) 529 | 0.003828 |
| 5 1 2 3 | 3 2 1 1 | 12 9 | (-) 478 | -0.004012 |
| 5 1 2 3 | 1 3 1 1 | 10 10 | (-) 496 | -0.003458 |
| 5 1 2 3 | 5 4 1 1 | 14 11 | (+) 520 | 0.002697 |
| 5 1 2 3 | 5 4 1 1 | 14 11 | (-) 520 | -0.004726 |
| 5 1 2 3 | 3 5 1 1 | 12 12 | (+) 538 | -0.003849 |
| 8 1 3 3 | 1 3 1 1 | 16 10 | (+) 502 | 0.002677 |
| 8 1 3 3 | 1 3 1 1 | 16 10 | (-) 502 | -0.004298 |
| 2 1 5 3 | 2 2 1 1 | 18 9 | (+) 484 | 0.004406 |
| 2 1 5 3 | 2 2 1 1 | 18 9 | (-) 484 | -0.007103 |
| 2 1 5 3 | 1 2 2 1 | 19 9 | (+) 485 | -0.003475 |
| 2 1 5 3 | 1 2 2 1 | 19 9 | (-) 485 | -0.002552 |
| 2 1 5 3 | 1 3 1 1 | 17 10 | (+) 503 | 0.003168 |
| 6 7 1 5 | 3 3 2 1 | 6 15 | (-) 592 | 0.007997 |
| 5 7 2 5 | 4 2 1 2 | 13 17 | (+) 639 | 0.002569 |
| 5 7 2 5 | 2 3 1 2 | 11 18 | (+) 657 | -0.003186 |
| 8 7 3 5 | 1 2 1 1 | 16 14 | (-) 582 | 0.002588 |
| 2 7 5 5 | 2 2 2 1 | 20 14 | (-) 586 | 0.003687 |
| 2 7 5 5 | 2 3 1 2 | 18 18 | (-) 664 | 0.003781 |
| 7 2 1 1 | 1 2 1 2 | 1 4 | (-) 727 | -0.002955 |
| 7 2 1 1 | 3 2 1 2 | 3 4 | (-) 729 | 0.004801 |
| 7 2 1 1 | 1 2 2 2 | 4 4 | (-) 730 | -0.002871 |
| 7 2 1 1 | 3 2 2 2 | 6 4 | (-) 732 | -0.009105 |
| 8 2 2 1 | 1 2 1 2 | 10 4 | (-) 736 | -0.004897 |
| 5 2 3 1 | 1 2 1 2 | 11 4 | (-) 737 | -0.002640 |
| 5 2 3 1 | 2 2 1 3 | 12 6 | (+) 778 | -0.003435 |
| 5 2 3 1 | 4 2 1 3 | 14 6 | (-) 780 | -0.003036 |
| 3 2 5 1 | 1 1 1 2 | 17 3 | (-) 723 | 0.004174 |
| 3 2 5 1 | 2 1 1 2 | 18 3 | (-) 724 | 0.004023 |
| 3 2 5 1 | 1 1 2 2 | 19 3 | (-) 725 | -0.002862 |
| 3 2 5 1 | 2 1 2 2 | 20 3 | (-) 726 | -0.004290 |
| 3 2 5 1 | 2 2 2 3 | 20 6 | (-) 786 | -0.005356 |
| 7 1 1 2 | 2 3 3 1 | 8 9 | (-) 834 | 0.002588 |
| 7 1 1 2 | 3 4 3 1 | 9 10 | (-) 855 | 0.004012 |
| 7 1 1 2 | 1 5 2 1 | 4 11 | (+) 870 | 0.005298 |
| 7 1 1 2 | 1 5 3 1 | 7 11 | (+) 873 | -0.002794 |
| 7 1 1 2 | 1 5 3 1 | 7 11 | (-) 873 | 0.003458 |
| 5 1 3 2 | 1 3 1 1 | 11 9 | (-) 837 | -0.003687 |
| 5 1 3 2 | 6 4 1 1 | 16 10 | (+) 862 | 0.004407 |
| 5 1 3 2 | 6 4 1 1 | 16 10 | (-) 862 | -0.007103 |
| 5 1 3 2 | 4 5 1 1 | 14 11 | (+) 880 | 0.002677 |
| 5 1 3 2 | 4 5 1 1 | 14 11 | (-) 880 | -0.004298 |
| 5 1 3 2 | 5 5 1 1 | 15 11 | (+) 881 | 0.003168 |
| 3 1 5 2 | 2 3 1 1 | 18 9 | (-) 844 | 0.007997 |
| 3 1 5 2 | 1 4 1 1 | 17 10 | (+) 863 | -0.003475 |
| 3 1 5 2 | 1 4 1 1 | 17 10 | (-) 863 | -0.002551 |
| 3 1 5 2 | 2 5 2 1 | 20 11 | (+) 886 | -0.003188 |
| 7 4 1 3 | 2 1 1 1 | 2 12 | (+) 888 | 0.003230 |
| 7 4 1 3 | 2 1 2 1 | 5 12 | (-) 891 | 0.003796 |
| 5 4 3 3 | 2 1 1 1 | 12 12 | (+) 898 | 0.002697 |
| 5 4 3 3 | 2 1 1 1 | 12 12 | (-) 898 | -0.004725 |
| 3 4 5 3 | 2 1 2 1 | 20 12 | (-) 906 | -0.002802 |
| 7 6 1 5 | 3 1 2 1 | 6 13 | (-) 912 | -0.003828 |
| 8 6 2 5 | 1 1 1 1 | 10 13 | (+) 916 | 0.003849 |
| 8 6 2 5 | 1 3 1 2 | 10 18 | (+) 1016 | -0.003186 |
| 5 6 3 5 | 2 2 1 2 | 12 17 | (+) 998 | 0.002570 |
| 3 6 5 5 | 2 3 1 2 | 18 18 | (-) 1024 | 0.003781 |
| 8 1 1 1 | 1 5 2 2 | 2 10 | (+) 1127 | 0.004422 |
| 8 1 1 1 | 1 5 2 2 | 2 10 | (-) 1127 | 0.004870 |
| 8 1 1 1 | 1 1 1 3 | 1 11 | (-) 1137 | 0.005106 |
| 8 1 1 1 | 1 1 2 3 | 2 11 | (-) 1138 | 0.003352 |
| 8 1 1 1 | 1 2 1 3 | 1 12 | (-) 1148 | 0.004534 |
| 8 1 1 1 | 1 3 3 3 | 3 13 | (+) 1161 | -0.003512 |
| 8 1 1 1 | 1 3 3 3 | 3 13 | (-) 1161 | 0.003697 |
| 7 1 2 1 | 2 5 1 2 | 5 10 | (+) 1130 | 0.003608 |
| 7 1 2 1 | 2 5 1 2 | 5 10 | (-) 1130 | -0.005603 |
| 7 1 2 1 | 1 3 1 3 | 4 13 | (+) 1162 | 0.004776 |
| 7 1 2 1 | 1 3 1 3 | 4 13 | (-) 1162 | -0.006524 |
| 6 1 3 1 | 1 5 1 2 | 7 10 | (+) 1132 | 0.002870 |
| 6 1 3 1 | 1 5 1 2 | 7 10 | (-) 1132 | 0.002738 |
| 6 1 3 1 | 3 1 1 3 | 9 11 | (-) 1145 | 0.003805 |
| 6 1 3 1 | 2 3 1 3 | 8 13 | (-) 1166 | -0.006106 |
| 6 1 3 1 | 1 4 1 3 | 7 14 | (-) 1176 | -0.005341 |
| 6 1 3 1 | 2 4 1 3 | 8 14 | (-) 1177 | 0.003771 |
| 4 1 5 1 | 1 4 2 2 | 11 9 | (+) 1125 | -0.004248 |
| 4 1 5 1 | 1 5 1 2 | 10 10 | (-) 1135 | 0.007513 |
| 4 1 5 1 | 1 5 2 2 | 11 10 | (-) 1136 | 0.004106 |
| 4 1 5 1 | 1 1 2 3 | 11 11 | (-) 1147 | 0.002994 |
| 4 1 5 1 | 1 3 1 3 | 10 13 | (-) 1168 | -0.008171 |
| 8 3 1 3 | 1 2 1 1 | 1 19 | (+) 1225 | -0.002869 |
| 8 3 1 3 | 1 2 1 1 | 1 19 | (-) 1225 | -0.002738 |
| 7 3 2 3 | 2 1 1 1 | 5 18 | (+) 1218 | -0.004248 |
| 7 3 2 3 | 1 2 1 1 | 4 19 | (+) 1228 | -0.009011 |
| 7 3 2 3 | 1 2 1 1 | 4 19 | (-) 1228 | 0.005107 |
| 7 3 2 3 | 2 2 1 1 | 5 19 | (+) 1229 | 0.005260 |
| 7 3 2 3 | 2 2 1 1 | 5 19 | (-) 1229 | 0.003352 |
| 7 3 2 3 | 3 2 1 1 | 6 19 | (-) 1230 | 0.007514 |
| 6 3 3 3 | 1 1 1 1 | 7 18 | (+) 1220 | -0.004422 |
| 6 3 3 3 | 1 1 1 1 | 7 18 | (-) 1220 | -0.004870 |
| 6 3 3 3 | 1 2 1 1 | 7 19 | (-) 1231 | 0.004106 |
| 4 3 5 3 | 1 1 1 1 | 10 18 | (+) 1223 | 0.003608 |
| 4 3 5 3 | 1 1 1 1 | 10 18 | (-) 1223 | -0.005604 |
| 8 5 1 5 | 1 1 3 1 | 3 20 | (-) 1238 | 0.003806 |
| 8 5 1 5 | 1 3 2 1 | 2 22 | (+) 1259 | 0.002736 |
| 8 5 1 5 | 1 3 2 1 | 2 22 | (-) 1259 | -0.008171 |
| 8 5 1 5 | 1 3 3 1 | 3 22 | (+) 1260 | 0.003662 |
| 8 5 1 5 | 1 4 1 1 | 1 23 | (-) 1269 | -0.005341 |
| 8 5 1 5 | 1 4 2 1 | 2 23 | (-) 1270 | 0.003771 |
| 7 5 2 5 | 2 1 1 1 | 5 20 | (-) 1240 | 0.002995 |
| 7 5 2 5 | 3 1 1 1 | 6 20 | (-) 1241 | -0.004535 |
| 7 5 2 5 | 1 3 1 1 | 4 22 | (-) 1261 | -0.006106 |
| 6 5 3 5 | 2 2 1 1 | 8 21 | (+) 1254 | -0.003512 |
| 6 5 3 5 | 2 2 1 1 | 8 21 | (-) 1254 | 0.003697 |
| 6 5 3 5 | 3 2 1 1 | 9 21 | (+) 1255 | 0.004775 |
| 6 5 3 5 | 3 2 1 1 | 9 21 | (-) 1255 | -0.006524 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9862
Printed all single excitations greater than 0.199597
Printed all double excitations greater than 0.002537
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.8604 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4496 %
Double Excitation Contribution (+/-): 0.1265 % / 0.4239 %
||T1||/||T2|| : 13.4420
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 7 | | 0.698004 |
| 7 2 | 1 1 | 4 | | -0.698003 |
+-----------------------------------------------------------------------------+
| 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | -0.017814 |
| 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | 0.017814 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9874
Printed all single excitations greater than 0.199449
Printed all double excitations greater than 0.014838
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 35.5207 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8654 %
Double Excitation Contribution (+/-): 0.1883 % / 0.9463 %
||T1||/||T2|| : 9.3346
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 2 1 | 8 | | 0.694205 |
| 7 2 | 2 1 | 5 | | 0.694156 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 1 2 2 1 | 30 5 | (-) 166 | 0.021496 |
| 1 3 5 2 | 3 2 2 1 | 32 5 | (-) 168 | 0.026853 |
| 7 2 3 3 | 2 1 1 1 | 23 6 | (-) 193 | 0.026848 |
| 1 2 5 3 | 1 1 1 1 | 25 6 | (-) 195 | 0.021500 |
| 8 1 1 1 | 1 1 1 3 | 1 11 | (-) 1137 | -0.022382 |
| 7 3 2 3 | 1 2 1 1 | 4 19 | (-) 1228 | -0.022391 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9834
Printed all single excitations greater than 0.198862
Printed all double excitations greater than 0.021304
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 31
Number of t2 amplitudes : 1964
Total number of amplitudes in ccsd : 1995
Iter. 1: Coupled cluster RSTAR energy : -109.1626427570975579
Iter. 1: Coupled cluster CCSD energy : -109.1638699891594797
Iter. 2: Coupled cluster CCSD energy : -109.1697232377554769
Iter. 3: Coupled cluster CCSD energy : -109.1700097209359939
Iter. 4: Coupled cluster CCSD energy : -109.1701937947102437
Iter. 5: Coupled cluster CCSD energy : -109.1702173060041474
Iter. 6: Coupled cluster CCSD energy : -109.1702183635929089
Iter. 7: Coupled cluster CCSD energy : -109.1702190105337138
Iter. 8: Coupled cluster CCSD energy : -109.1702190040087288
CCSD energy converged to within 0.10D-07 is -109.170219004009
Final 2-norm of the CC vector function: 2.32331981D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -108.8808190399
Total RSTAR energy: -109.1626427571
Total CCSD energy: -109.1702190040
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+---------------------------+
! CCSD Excitation Energies !
+---------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1995
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.9364811378 25.4829480459
2 0.9679105109 26.3381847942
3 0.9935235139 27.0351500593
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.233737866215421
@@ 1 2 -108.202308493063299
@@ 1 3 -108.176695490073911
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 25.4829 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 80.9200 %
Double Excitation Contribution : 19.0800 %
||T1||/||T2|| : 2.0594
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 11 | | -0.242634 |
| 5 5 | 1 2 | 26 | | 0.827631 |
+-----------------------------------------------------------------------------+
| 6 6 5 5 | 1 1 2 2 | 16 16 | 632 | 0.141333 |
| 7 7 5 5 | 1 1 2 2 | 16 16 | 803 | 0.141334 |
| 6 5 2 1 | 1 1 1 3 | 19 13 | 1067 | 0.093364 |
| 7 5 3 1 | 1 1 1 3 | 22 13 | 1127 | 0.093361 |
| 6 6 1 1 | 1 1 3 3 | 7 7 | 1506 | -0.191899 |
| 7 7 1 1 | 1 1 3 3 | 7 7 | 1716 | -0.191909 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9354
Printed all single excitations greater than 0.179911
Printed all double excitations greater than 0.087361
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.3382 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 54.1059 %
Double Excitation Contribution : 45.8941 %
||T1||/||T2|| : 1.0858
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 11 | | 0.596404 |
| 2 2 | 1 1 | 16 | | 0.204370 |
| 3 3 | 1 1 | 18 | | 0.204641 |
| 5 5 | 1 2 | 26 | | -0.299415 |
+-----------------------------------------------------------------------------+
| 6 6 5 5 | 1 1 2 2 | 16 16 | 632 | 0.202528 |
| 7 7 5 5 | 1 1 2 2 | 16 16 | 803 | 0.202535 |
| 6 6 1 1 | 1 1 3 3 | 7 7 | 1506 | -0.386249 |
| 7 7 1 1 | 1 1 3 3 | 7 7 | 1716 | -0.386278 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9536
Printed all single excitations greater than 0.147113
Printed all double excitations greater than 0.135490
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.0352 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.3388 %
Double Excitation Contribution : 11.6612 %
||T1||/||T2|| : 2.7524
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 11 | | 0.823459 |
| 5 5 | 1 2 | 26 | | 0.429156 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 3 | 19 13 | 1067 | 0.073054 |
| 7 5 3 1 | 1 1 1 3 | 22 13 | 1127 | 0.073060 |
| 1 6 5 2 | 1 1 2 1 | 30 19 | 1337 | 0.095138 |
| 1 7 5 3 | 1 1 2 1 | 30 22 | 1340 | 0.095134 |
| 6 6 1 1 | 1 1 3 3 | 7 7 | 1506 | 0.147873 |
| 7 7 1 1 | 1 1 3 3 | 7 7 | 1716 | 0.147891 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9668
Printed all single excitations greater than 0.187977
Printed all double excitations greater than 0.068297
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3959
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8658927650 23.5621407120
2 0.9593008981 26.1039053119
3 1.0123100846 27.5463586522
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.304326239045594
@@ 1 2 -108.210918105881021
@@ 1 3 -108.157908919390437
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.5621 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9690 %
Double Excitation Contribution (+/-): 0.1337 % / 0.8973 %
||T1||/||T2|| : 9.7974
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 11 | | -0.464030 |
| 1 1 | 2 3 | 12 | | 0.312538 |
| 5 5 | 1 2 | 26 | | 0.808974 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | 0.029387 |
| 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | 0.029387 |
| 5 6 2 1 | 1 1 1 3 | 10 7 | (-) 1530 | -0.031448 |
| 5 7 3 1 | 1 1 1 3 | 11 7 | (-) 1750 | -0.031448 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.198966
Printed all double excitations greater than 0.020308
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.1039 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5748 %
Double Excitation Contribution (+/-): 0.3120 % / 1.1132 %
||T1||/||T2|| : 8.3165
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 11 | | 0.802950 |
| 1 1 | 2 3 | 12 | | 0.419319 |
| 2 2 | 1 1 | 16 | | 0.219398 |
| 3 3 | 1 1 | 18 | | 0.219397 |
| 5 5 | 1 2 | 26 | | 0.243337 |
+-----------------------------------------------------------------------------+
| 6 1 5 2 | 1 1 2 1 | 16 7 | (+) 623 | -0.024795 |
| 7 1 5 3 | 1 1 2 1 | 16 8 | (+) 795 | -0.024795 |
| 1 6 5 2 | 1 1 2 1 | 30 19 | (-) 1337 | -0.042368 |
| 1 7 5 3 | 1 1 2 1 | 30 22 | (-) 1340 | -0.042368 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9904
Printed all single excitations greater than 0.198570
Printed all double excitations greater than 0.023877
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.5464 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2460 %
Double Excitation Contribution (+/-): 0.5230 % / 1.2310 %
||T1||/||T2|| : 7.4841
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 11 | | 0.335867 |
| 1 1 | 2 3 | 12 | | -0.377676 |
| 2 2 | 1 1 | 16 | | -0.521375 |
| 3 3 | 1 1 | 18 | | -0.521363 |
| 5 5 | 1 2 | 26 | | 0.419626 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 3 | 19 13 | (+) 1067 | 0.027407 |
| 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | 0.035553 |
| 7 5 3 1 | 1 1 1 3 | 22 13 | (+) 1127 | 0.027407 |
| 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | 0.035553 |
| 7 6 3 2 | 1 1 1 1 | 22 19 | (+) 1133 | -0.029019 |
| 1 6 5 2 | 2 1 2 1 | 31 19 | (-) 1367 | 0.026924 |
| 1 7 5 3 | 2 1 2 1 | 31 22 | (-) 1370 | 0.026924 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9907
Printed all single excitations greater than 0.198238
Printed all double excitations greater than 0.026488
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1638
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5645487760 15.3621536490
2 0.9851807745 26.8081325702
3 1.0401741198 28.3045776200
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.605670228008762
@@ 2 2 -108.185038229545029
@@ 2 3 -108.130044884176883
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.3622 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.3933 %
Double Excitation Contribution : 9.6067 %
||T1||/||T2|| : 3.0675
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 16 | | 0.941635 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.208486 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.123830 |
| 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | 0.083814 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9760
Printed all single excitations greater than 0.190151
Printed all double excitations greater than 0.061989
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.8081 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.6635 %
Double Excitation Contribution : 11.3365 %
||T1||/||T2|| : 2.7966
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 5 | | 0.936013 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.179994 |
| 2 5 5 1 | 1 5 1 2 | 17 11 | 937 | -0.069615 |
| 2 5 5 1 | 1 1 1 3 | 17 13 | 977 | 0.088539 |
| 5 1 2 5 | 2 3 1 2 | 11 32 | 1351 | 0.073715 |
| 5 1 2 5 | 5 3 1 2 | 14 32 | 1354 | 0.083325 |
| 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | 0.134892 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.188323
Printed all double excitations greater than 0.067340
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.3046 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 16.0657 %
Double Excitation Contribution : 83.9343 %
||T1||/||T2|| : 0.4375
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 7 | | -0.235086 |
| 2 1 | 1 3 | 5 | | 0.273071 |
| 6 5 | 1 2 | 16 | | 0.170529 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | -0.565501 |
| 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | -0.641753 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9437
Printed all single excitations greater than 0.080164
Printed all double excitations greater than 0.183231
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3258
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4658395832 12.6761398794
2 0.9460279121 25.7427289888
3 0.9720348038 26.4504125119
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.704379420780668
@@ 2 2 -108.224191091933235
@@ 2 3 -108.198184200199989
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.6761 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5194 %
Double Excitation Contribution (+/-): 0.2162 % / 1.2643 %
||T1||/||T2|| : 8.1573
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 16 | | 0.981163 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.036218 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | 0.032338 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.064268 |
| 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | -0.030215 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9849
Printed all single excitations greater than 0.198514
Printed all double excitations greater than 0.024336
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.7427 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 67.2864 %
Double Excitation Contribution (+/-): 5.2424 % / 27.4712 %
||T1||/||T2|| : 1.4342
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 5 | | 0.808184 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.342319 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | -0.217369 |
| 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | 0.349608 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9694
Printed all single excitations greater than 0.164057
Printed all double excitations greater than 0.114392
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.4504 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.6660 %
Double Excitation Contribution (+/-): 3.1517 % / 11.1823 %
||T1||/||T2|| : 2.4447
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 5 | | 0.901436 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | 0.182340 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | 0.163664 |
| 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | -0.248298 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9666
Printed all single excitations greater than 0.185112
Printed all double excitations greater than 0.075721
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1638
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5645487760 15.3621536490
2 0.9851807745 26.8081325702
3 1.0401741198 28.3045776200
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.605670228008776
@@ 3 2 -108.185038229545015
@@ 3 3 -108.130044884176883
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.3622 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.3933 %
Double Excitation Contribution : 9.6067 %
||T1||/||T2|| : 3.0675
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 16 | | 0.941635 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.123830 |
| 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.208486 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.083814 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9760
Printed all single excitations greater than 0.190151
Printed all double excitations greater than 0.061989
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.8081 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.6635 %
Double Excitation Contribution : 11.3365 %
||T1||/||T2|| : 2.7966
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 5 | | 0.936013 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.179994 |
| 3 5 5 1 | 1 5 1 2 | 17 11 | 937 | -0.069615 |
| 3 5 5 1 | 2 1 2 3 | 20 13 | 980 | 0.088539 |
| 5 1 3 5 | 1 3 1 2 | 11 32 | 1351 | 0.083325 |
| 5 1 3 5 | 4 3 1 2 | 14 32 | 1354 | 0.073715 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.134892 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.188323
Printed all double excitations greater than 0.067340
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.3046 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 16.0657 %
Double Excitation Contribution : 83.9343 %
||T1||/||T2|| : 0.4375
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 8 | | -0.235086 |
| 3 1 | 1 3 | 5 | | 0.273071 |
| 7 5 | 1 2 | 16 | | 0.170529 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | -0.565501 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | -0.641753 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9437
Printed all single excitations greater than 0.080164
Printed all double excitations greater than 0.183231
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3258
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4658395832 12.6761398794
2 0.9460279121 25.7427289888
3 0.9720348038 26.4504125119
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.704379420780668
@@ 3 2 -108.224191091933221
@@ 3 3 -108.198184200199989
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.6761 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5194 %
Double Excitation Contribution (+/-): 0.2162 % / 1.2643 %
||T1||/||T2|| : 8.1573
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 16 | | 0.981163 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.064268 |
| 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.036218 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | -0.032338 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | -0.030215 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9849
Printed all single excitations greater than 0.198514
Printed all double excitations greater than 0.024336
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.7427 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 67.2864 %
Double Excitation Contribution (+/-): 5.2424 % / 27.4712 %
||T1||/||T2|| : 1.4342
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 5 | | 0.808184 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.342319 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | 0.217369 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | 0.349608 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9694
Printed all single excitations greater than 0.164057
Printed all double excitations greater than 0.114392
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.4504 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.6660 %
Double Excitation Contribution (+/-): 3.1517 % / 11.1823 %
||T1||/||T2|| : 2.4447
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 5 | | 0.901436 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | 0.182340 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | -0.163664 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | -0.248298 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9666
Printed all single excitations greater than 0.185112
Printed all double excitations greater than 0.075721
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1386
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.9392008773 25.5569559230
2 1.0610857264 28.8736113798
3 1.0681575725 29.0660461027
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.231018126691225
@@ 4 2 -108.109133277642997
@@ 4 3 -108.102061431484913
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 25.5570 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3744 %
Double Excitation Contribution : 99.6256 %
||T1||/||T2|| : 0.0613
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 3 | | -0.052953 |
| 8 5 | 1 2 | 9 | | 0.029788 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 2 2 | 16 16 | 286 | -0.486255 |
| 7 6 1 1 | 1 1 3 3 | 7 7 | 730 | 0.846810 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9784
Printed all single excitations greater than 0.012238
Printed all double excitations greater than 0.199625
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 28.8736 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.0743 %
Double Excitation Contribution : 10.9257 %
||T1||/||T2|| : 2.8553
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.666950 |
| 3 2 | 1 1 | 4 | | 0.666950 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 6 3 2 | 3 12 | 1127 | 0.127822 |
| 7 5 2 1 | 1 3 1 3 | 4 15 | 1161 | 0.075707 |
| 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | 0.100892 |
| 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | 0.127822 |
| 7 6 2 2 | 3 3 1 1 | 6 21 | 1229 | 0.100892 |
| 7 7 2 3 | 1 3 1 1 | 4 24 | 1260 | 0.075707 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.188758
Printed all double excitations greater than 0.066108
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.0660 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6596 %
Double Excitation Contribution : 7.3404 %
||T1||/||T2|| : 3.5529
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.680464 |
| 3 2 | 1 1 | 4 | | -0.680464 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 6 3 2 | 3 12 | 1127 | -0.080517 |
| 7 5 2 1 | 1 3 1 3 | 4 15 | 1161 | -0.060172 |
| 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | -0.080517 |
| 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | 0.080517 |
| 7 6 2 2 | 3 3 1 1 | 6 21 | 1229 | 0.080517 |
| 7 7 2 3 | 1 3 1 1 | 4 24 | 1260 | 0.060172 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9794
Printed all single excitations greater than 0.192520
Printed all double excitations greater than 0.054186
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2763
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.9096918988 24.7539757717
2 1.0201794413 27.7604947399
3 1.0484000618 28.5284168887
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.260527105180543
@@ 4 2 -108.150039562722654
@@ 4 3 -108.121818942159479
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 24.7540 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0014 %
Double Excitation Contribution (+/-): 0.5823 % / 99.4164 %
||T1||/||T2|| : 0.0037
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.002492 |
| 2 3 | 2 1 | 7 | | 0.000772 |
| 3 2 | 1 1 | 4 | | -0.002492 |
| 3 2 | 2 1 | 5 | | -0.000772 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 2 2 | 16 16 | (-) 286 | -0.479078 |
| 7 6 1 1 | 1 1 3 3 | 7 7 | (-) 730 | 0.848160 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9741
Printed all single excitations greater than 0.000738
Printed all double excitations greater than 0.199999
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 27.7605 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 28.9523 %
Double Excitation Contribution (+/-): 0.1157 % / 70.9320 %
||T1||/||T2|| : 0.6384
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.380007 |
| 3 2 | 1 1 | 4 | | 0.380007 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | -0.433670 |
| 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | 0.369559 |
| 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | -0.433670 |
| 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | 0.369559 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9686
Printed all single excitations greater than 0.107615
Printed all double excitations greater than 0.168580
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.5284 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8727 %
Double Excitation Contribution (+/-): 0.1354 % / 3.9919 %
||T1||/||T2|| : 4.8196
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.692257 |
| 3 2 | 1 1 | 4 | | 0.692257 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | 0.054185 |
| 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | -0.108035 |
| 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | 0.054185 |
| 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | -0.108035 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9938
Printed all single excitations greater than 0.195829
Printed all double excitations greater than 0.040632
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1907
Converging for 3 roots.
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5207816080 14.1711884249
2 0.7318170487 19.9137548841
3 0.8598894074 23.3987810419
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -108.649437396003634
@@ 5 2 -108.438401955290416
@@ 5 3 -108.310329596643285
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.1712 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8930 %
Double Excitation Contribution : 3.1070 %
||T1||/||T2|| : 5.5844
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 19 | | 0.690230 |
| 7 3 | 1 1 | 22 | | -0.690230 |
+-----------------------------------------------------------------------------+
| 1 2 5 2 | 2 2 2 1 | 31 17 | 575 | -0.036784 |
| 1 3 5 3 | 3 1 1 1 | 27 18 | 605 | 0.035437 |
| 6 5 2 5 | 2 2 1 1 | 20 21 | 700 | -0.035437 |
| 7 5 3 5 | 3 1 1 1 | 24 20 | 670 | 0.036784 |
| 5 2 2 1 | 1 2 1 2 | 10 4 | 1124 | 0.038824 |
| 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | 0.066165 |
| 8 3 2 1 | 1 2 1 2 | 10 4 | 1484 | -0.038824 |
| 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | -0.066165 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9848
Printed all single excitations greater than 0.196869
Printed all double excitations greater than 0.035253
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.9138 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9125 %
Double Excitation Contribution : 3.0875 %
||T1||/||T2|| : 5.6026
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 19 | | 0.672187 |
| 7 3 | 1 1 | 22 | | 0.672187 |
+-----------------------------------------------------------------------------+
| 5 2 2 1 | 1 2 1 2 | 10 4 | 1124 | 0.040883 |
| 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | 0.061275 |
| 8 3 2 1 | 1 2 1 2 | 10 4 | 1484 | 0.040883 |
| 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | 0.061275 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9563
Printed all single excitations greater than 0.196888
Printed all double excitations greater than 0.035143
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.3988 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5652 %
Double Excitation Contribution : 5.4348 %
||T1||/||T2|| : 4.1713
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 13 | | 0.960357 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 3 2 2 3 | 9 12 | 383 | 0.052995 |
| 5 1 1 1 | 4 2 2 3 | 10 12 | 384 | -0.070301 |
| 7 1 3 1 | 3 2 1 3 | 24 12 | 398 | -0.056487 |
| 5 3 1 3 | 6 1 1 1 | 6 18 | 584 | 0.085546 |
| 1 5 5 5 | 2 1 2 1 | 31 20 | 677 | 0.085546 |
| 2 1 5 2 | 2 3 1 1 | 18 9 | 1232 | 0.047912 |
| 5 1 3 3 | 6 3 1 1 | 16 10 | 1610 | 0.047912 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9759
Printed all single excitations greater than 0.194489
Printed all double excitations greater than 0.046625
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3780
Converging for 3 roots.
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4186957079 11.3932897735
2 0.4664995334 12.6940980373
3 0.8052180141 21.9110967542
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -108.751523296154616
@@ 5 2 -108.703719470601698
@@ 5 3 -108.365000989917789
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.3933 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5142 %
Double Excitation Contribution (+/-): 0.1234 % / 0.3624 %
||T1||/||T2|| : 14.3129
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 19 | | 0.692314 |
| 7 3 | 1 1 | 22 | | 0.692314 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 2 2 3 3 | 14 12 | (-) 388 | -0.003303 |
| 5 1 1 1 | 4 2 3 3 | 16 12 | (-) 390 | -0.003303 |
| 5 1 1 1 | 5 3 2 3 | 11 13 | (-) 419 | 0.004053 |
| 5 1 1 1 | 6 3 2 3 | 12 13 | (-) 420 | -0.004603 |
| 5 1 1 1 | 1 3 3 3 | 13 13 | (-) 421 | 0.004053 |
| 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 422 | -0.004603 |
| 1 1 5 1 | 2 3 1 2 | 26 8 | (-) 264 | -0.003426 |
| 1 1 5 1 | 4 3 1 2 | 28 8 | (-) 266 | -0.003426 |
| 6 2 2 2 | 2 2 1 1 | 20 17 | (+) 564 | -0.003991 |
| 7 2 3 2 | 1 2 1 1 | 22 17 | (+) 566 | 0.003660 |
| 1 2 5 2 | 1 2 1 1 | 25 17 | (+) 569 | 0.002940 |
| 1 2 5 2 | 1 2 1 1 | 25 17 | (-) 569 | -0.005717 |
| 1 2 5 2 | 1 2 2 1 | 30 17 | (-) 574 | 0.010625 |
| 1 2 5 2 | 3 2 2 1 | 32 17 | (-) 576 | 0.008204 |
| 5 3 1 3 | 2 1 2 1 | 8 18 | (-) 586 | 0.003232 |
| 5 3 1 3 | 3 2 1 1 | 3 19 | (-) 615 | -0.006650 |
| 5 3 1 3 | 4 2 1 1 | 4 19 | (-) 616 | 0.004398 |
| 7 3 3 3 | 1 1 1 1 | 22 18 | (+) 600 | -0.003280 |
| 7 3 3 3 | 1 1 1 1 | 22 18 | (-) 600 | 0.003753 |
| 7 3 3 3 | 2 1 1 1 | 23 18 | (+) 601 | 0.005322 |
| 7 3 3 3 | 2 1 1 1 | 23 18 | (-) 601 | -0.008105 |
| 1 3 5 3 | 4 1 1 1 | 28 18 | (-) 606 | -0.003161 |
| 5 5 1 5 | 5 1 2 1 | 11 20 | (+) 657 | -0.003991 |
| 5 5 1 5 | 1 1 3 1 | 13 20 | (+) 659 | -0.003660 |
| 5 5 1 5 | 4 1 3 1 | 16 20 | (+) 662 | 0.002940 |
| 5 5 1 5 | 4 1 3 1 | 16 20 | (-) 662 | -0.005717 |
| 5 5 1 5 | 1 2 3 1 | 13 21 | (+) 693 | -0.003280 |
| 5 5 1 5 | 1 2 3 1 | 13 21 | (-) 693 | 0.003753 |
| 5 5 1 5 | 2 2 3 1 | 14 21 | (+) 694 | 0.005322 |
| 5 5 1 5 | 2 2 3 1 | 14 21 | (-) 694 | -0.008105 |
| 5 5 1 5 | 6 2 3 1 | 18 21 | (+) 698 | 0.009967 |
| 6 5 2 5 | 3 1 1 1 | 21 20 | (-) 667 | 0.008204 |
| 6 5 2 5 | 1 2 1 1 | 19 21 | (+) 699 | -0.003799 |
| 6 5 2 5 | 3 2 1 1 | 21 21 | (-) 701 | -0.003161 |
| 7 5 3 5 | 1 1 1 1 | 22 20 | (+) 668 | -0.010054 |
| 7 5 3 5 | 2 1 1 1 | 23 20 | (-) 669 | 0.010625 |
| 1 5 5 5 | 4 1 2 1 | 33 20 | (-) 679 | 0.003232 |
| 1 5 5 5 | 4 2 1 1 | 28 21 | (-) 708 | -0.006650 |
| 1 5 5 5 | 5 2 1 1 | 29 21 | (-) 709 | 0.004398 |
| 1 5 5 5 | 4 3 1 2 | 28 28 | (-) 946 | -0.004991 |
| 1 5 5 5 | 5 3 1 2 | 29 28 | (-) 947 | 0.004781 |
| 1 5 5 5 | 1 3 2 2 | 30 28 | (-) 948 | -0.004991 |
| 1 5 5 5 | 2 3 2 2 | 31 28 | (-) 949 | 0.004781 |
| 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 1115 | -0.003161 |
| 6 2 1 1 | 3 2 1 2 | 3 4 | (-) 1117 | 0.010846 |
| 6 2 1 1 | 1 2 2 2 | 4 4 | (-) 1118 | -0.003257 |
| 6 2 1 1 | 3 2 2 2 | 6 4 | (-) 1120 | -0.010846 |
| 6 2 1 1 | 1 1 1 3 | 1 5 | (-) 1135 | 0.002942 |
| 6 2 1 1 | 1 1 2 3 | 4 5 | (-) 1138 | -0.002942 |
| 5 2 2 1 | 1 2 1 2 | 10 4 | (-) 1124 | -0.005668 |
| 5 2 2 1 | 2 2 1 2 | 11 4 | (-) 1125 | -0.003577 |
| 5 2 2 1 | 3 2 1 3 | 12 6 | (+) 1166 | -0.003233 |
| 5 2 2 1 | 5 2 1 3 | 14 6 | (-) 1168 | -0.004068 |
| 5 2 2 1 | 6 2 1 3 | 15 6 | (-) 1169 | -0.004240 |
| 8 2 3 1 | 1 2 1 3 | 16 6 | (-) 1170 | 0.002933 |
| 2 2 5 1 | 1 1 1 2 | 17 3 | (-) 1111 | 0.004425 |
| 2 2 5 1 | 2 1 1 2 | 18 3 | (-) 1112 | 0.004537 |
| 2 2 5 1 | 1 1 2 2 | 19 3 | (-) 1113 | -0.003217 |
| 2 2 5 1 | 2 1 2 2 | 20 3 | (-) 1114 | -0.004905 |
| 2 2 5 1 | 1 2 1 3 | 17 6 | (-) 1171 | 0.007484 |
| 2 2 5 1 | 2 2 1 3 | 18 6 | (-) 1172 | -0.003092 |
| 2 2 5 1 | 2 2 2 3 | 20 6 | (-) 1174 | -0.007484 |
| 6 1 1 2 | 3 4 2 1 | 6 10 | (+) 1240 | 0.005169 |
| 6 1 1 2 | 2 5 1 1 | 2 11 | (+) 1256 | -0.003138 |
| 6 1 1 2 | 1 5 2 1 | 4 11 | (+) 1258 | 0.003252 |
| 5 1 2 2 | 5 1 1 1 | 14 7 | (-) 1188 | 0.003045 |
| 5 1 2 2 | 5 5 1 1 | 14 11 | (-) 1268 | -0.006216 |
| 8 1 3 2 | 1 4 1 1 | 16 10 | (+) 1250 | 0.003654 |
| 8 1 3 2 | 1 4 1 1 | 16 10 | (-) 1250 | -0.004557 |
| 2 1 5 2 | 2 2 2 1 | 20 8 | (-) 1214 | 0.002849 |
| 2 1 5 2 | 2 3 1 1 | 18 9 | (+) 1232 | 0.003257 |
| 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | -0.010581 |
| 2 1 5 2 | 1 3 2 1 | 19 9 | (+) 1233 | -0.003648 |
| 2 1 5 2 | 1 3 2 1 | 19 9 | (-) 1233 | -0.004478 |
| 2 1 5 2 | 1 4 1 1 | 17 10 | (+) 1251 | 0.003694 |
| 6 4 1 3 | 2 1 1 1 | 2 12 | (-) 1276 | -0.003090 |
| 5 4 2 3 | 3 1 1 1 | 12 12 | (-) 1286 | -0.010416 |
| 6 6 1 5 | 3 3 2 1 | 6 15 | (-) 1340 | 0.010416 |
| 5 6 2 5 | 1 3 1 2 | 10 18 | (+) 1404 | -0.002977 |
| 8 6 3 5 | 1 2 1 1 | 16 14 | (-) 1330 | 0.003090 |
| 2 6 5 5 | 1 2 2 1 | 19 14 | (+) 1333 | 0.007852 |
| 2 6 5 5 | 2 3 1 2 | 18 18 | (-) 1412 | 0.005192 |
| 7 3 1 1 | 1 2 1 2 | 1 4 | (-) 1475 | -0.010846 |
| 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 1476 | -0.003161 |
| 7 3 1 1 | 1 2 2 2 | 4 4 | (-) 1478 | -0.010846 |
| 7 3 1 1 | 2 2 2 2 | 5 4 | (-) 1479 | -0.003257 |
| 7 3 1 1 | 2 1 1 3 | 2 5 | (-) 1496 | -0.002942 |
| 8 3 2 1 | 1 2 1 2 | 10 4 | (-) 1484 | -0.005668 |
| 5 3 3 1 | 1 2 1 2 | 11 4 | (-) 1485 | -0.003577 |
| 5 3 3 1 | 2 2 1 3 | 12 6 | (+) 1526 | -0.003233 |
| 5 3 3 1 | 4 2 1 3 | 14 6 | (-) 1528 | -0.004068 |
| 5 3 3 1 | 5 2 1 3 | 15 6 | (-) 1529 | -0.007484 |
| 5 3 3 1 | 6 2 1 3 | 16 6 | (-) 1530 | -0.004240 |
| 3 3 5 1 | 1 1 1 2 | 17 3 | (-) 1471 | 0.004425 |
| 3 3 5 1 | 2 1 1 2 | 18 3 | (-) 1472 | 0.004537 |
| 3 3 5 1 | 1 1 2 2 | 19 3 | (-) 1473 | -0.003217 |
| 3 3 5 1 | 2 1 2 2 | 20 3 | (-) 1474 | -0.004905 |
| 3 3 5 1 | 1 2 2 2 | 19 4 | (-) 1493 | -0.002942 |
| 3 3 5 1 | 1 2 1 3 | 17 6 | (-) 1531 | 0.002933 |
| 3 3 5 1 | 2 2 1 3 | 18 6 | (-) 1532 | -0.007484 |
| 3 3 5 1 | 1 2 2 3 | 19 6 | (-) 1533 | -0.003092 |
| 5 4 3 2 | 5 1 1 1 | 15 7 | (-) 1549 | 0.003045 |
| 7 1 1 3 | 2 2 3 1 | 8 9 | (-) 1582 | 0.003090 |
| 7 1 1 3 | 1 4 2 1 | 4 11 | (+) 1618 | 0.005169 |
| 7 1 1 3 | 2 5 1 1 | 2 12 | (+) 1636 | 0.003252 |
| 5 1 3 3 | 6 3 1 1 | 16 10 | (+) 1610 | 0.003257 |
| 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | -0.010581 |
| 5 1 3 3 | 4 4 1 1 | 14 11 | (+) 1628 | 0.003654 |
| 5 1 3 3 | 4 4 1 1 | 14 11 | (-) 1628 | -0.004557 |
| 5 1 3 3 | 5 4 1 1 | 15 11 | (+) 1629 | 0.003694 |
| 5 1 3 3 | 2 5 1 1 | 12 12 | (-) 1646 | -0.006216 |
| 3 1 5 3 | 2 1 2 1 | 20 8 | (-) 1574 | 0.002849 |
| 3 1 5 3 | 2 2 1 1 | 18 9 | (-) 1592 | 0.010416 |
| 3 1 5 3 | 1 3 1 1 | 17 10 | (+) 1611 | -0.003648 |
| 3 1 5 3 | 1 3 1 1 | 17 10 | (-) 1611 | -0.004478 |
| 3 1 5 3 | 2 4 2 1 | 20 11 | (+) 1634 | -0.003138 |
| 3 1 5 3 | 2 5 2 1 | 20 12 | (-) 1654 | 0.003090 |
| 7 7 1 5 | 1 1 1 1 | 1 13 | (+) 1655 | -0.007852 |
| 8 7 2 5 | 1 1 1 1 | 10 13 | (-) 1664 | 0.010416 |
| 5 7 3 5 | 1 3 1 2 | 11 18 | (+) 1765 | -0.002977 |
| 3 7 5 5 | 2 3 1 2 | 18 18 | (-) 1772 | 0.005192 |
| 6 4 3 1 | 1 1 1 3 | 7 3 | (+) 1803 | -0.003660 |
| 8 2 1 3 | 1 1 1 1 | 1 6 | (+) 1830 | -0.003660 |
| 8 2 1 3 | 1 2 1 1 | 1 7 | (+) 1841 | -0.009967 |
| 8 2 1 3 | 1 2 2 1 | 2 7 | (+) 1842 | 0.003799 |
| 7 2 2 3 | 1 1 1 1 | 4 6 | (+) 1833 | 0.010054 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9811
Printed all single excitations greater than 0.199514
Printed all double excitations greater than 0.002788
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.6941 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4856 %
Double Excitation Contribution (+/-): 0.0886 % / 0.4258 %
||T1||/||T2|| : 13.9074
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 19 | | 0.695479 |
| 7 3 | 1 1 | 22 | | -0.695479 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 2 2 3 3 | 14 12 | (-) 388 | -0.003115 |
| 5 1 1 1 | 4 2 3 3 | 16 12 | (-) 390 | 0.003115 |
| 5 1 1 1 | 5 3 2 3 | 11 13 | (-) 419 | 0.004002 |
| 5 1 1 1 | 6 3 2 3 | 12 13 | (-) 420 | -0.004657 |
| 5 1 1 1 | 1 3 3 3 | 13 13 | (-) 421 | -0.004002 |
| 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 422 | 0.004657 |
| 1 1 5 1 | 2 3 1 2 | 26 8 | (-) 264 | -0.003550 |
| 1 1 5 1 | 4 3 1 2 | 28 8 | (-) 266 | 0.003550 |
| 6 2 2 2 | 2 2 1 1 | 20 17 | (+) 564 | -0.004316 |
| 7 2 3 2 | 1 2 1 1 | 22 17 | (+) 566 | 0.003854 |
| 1 2 5 2 | 1 2 1 1 | 25 17 | (+) 569 | 0.003033 |
| 1 2 5 2 | 1 2 1 1 | 25 17 | (-) 569 | -0.006509 |
| 1 2 5 2 | 1 2 2 1 | 30 17 | (-) 574 | 0.010561 |
| 1 2 5 2 | 4 2 2 1 | 33 17 | (-) 577 | 0.013073 |
| 5 3 1 3 | 6 1 1 1 | 6 18 | (-) 584 | 0.004284 |
| 5 3 1 3 | 2 1 2 1 | 8 18 | (-) 586 | 0.003550 |
| 5 3 1 3 | 3 2 1 1 | 3 19 | (-) 615 | -0.006190 |
| 5 3 1 3 | 4 2 1 1 | 4 19 | (-) 616 | 0.004714 |
| 7 3 3 3 | 1 1 1 1 | 22 18 | (+) 600 | -0.003506 |
| 7 3 3 3 | 1 1 1 1 | 22 18 | (-) 600 | 0.003520 |
| 7 3 3 3 | 2 1 1 1 | 23 18 | (+) 601 | 0.005142 |
| 7 3 3 3 | 2 1 1 1 | 23 18 | (-) 601 | -0.008045 |
| 1 3 5 3 | 4 1 1 1 | 28 18 | (-) 606 | -0.003088 |
| 1 3 5 3 | 5 1 1 1 | 29 18 | (-) 607 | -0.013051 |
| 1 3 5 3 | 1 1 2 1 | 30 18 | (-) 608 | 0.004742 |
| 1 3 5 3 | 2 2 1 1 | 26 19 | (-) 638 | 0.003415 |
| 5 5 1 5 | 5 1 2 1 | 11 20 | (+) 657 | 0.004316 |
| 5 5 1 5 | 1 1 3 1 | 13 20 | (+) 659 | 0.003854 |
| 5 5 1 5 | 4 1 3 1 | 16 20 | (+) 662 | -0.003033 |
| 5 5 1 5 | 4 1 3 1 | 16 20 | (-) 662 | 0.006509 |
| 5 5 1 5 | 1 2 3 1 | 13 21 | (+) 693 | 0.003506 |
| 5 5 1 5 | 1 2 3 1 | 13 21 | (-) 693 | -0.003520 |
| 5 5 1 5 | 2 2 3 1 | 14 21 | (+) 694 | -0.005142 |
| 5 5 1 5 | 2 2 3 1 | 14 21 | (-) 694 | 0.008045 |
| 5 5 1 5 | 6 2 3 1 | 18 21 | (+) 698 | -0.003328 |
| 5 5 1 5 | 6 2 3 1 | 18 21 | (-) 698 | 0.013051 |
| 5 5 1 5 | 3 3 3 1 | 15 22 | (-) 729 | -0.003415 |
| 6 5 2 5 | 3 1 1 1 | 21 20 | (+) 667 | 0.006350 |
| 6 5 2 5 | 1 2 1 1 | 19 21 | (+) 699 | -0.002998 |
| 6 5 2 5 | 1 2 1 1 | 19 21 | (-) 699 | -0.004742 |
| 6 5 2 5 | 3 2 1 1 | 21 21 | (-) 701 | 0.003088 |
| 7 5 3 5 | 1 1 1 1 | 22 20 | (+) 668 | -0.003773 |
| 7 5 3 5 | 1 1 1 1 | 22 20 | (-) 668 | -0.013073 |
| 7 5 3 5 | 2 1 1 1 | 23 20 | (-) 669 | -0.010561 |
| 1 5 5 5 | 2 1 2 1 | 31 20 | (-) 677 | -0.004284 |
| 1 5 5 5 | 4 1 2 1 | 33 20 | (-) 679 | -0.003550 |
| 1 5 5 5 | 4 2 1 1 | 28 21 | (-) 708 | 0.006190 |
| 1 5 5 5 | 5 2 1 1 | 29 21 | (-) 709 | -0.004714 |
| 1 5 5 5 | 4 3 1 2 | 28 28 | (-) 946 | -0.004804 |
| 1 5 5 5 | 5 3 1 2 | 29 28 | (-) 947 | 0.004600 |
| 1 5 5 5 | 1 3 2 2 | 30 28 | (-) 948 | 0.004804 |
| 1 5 5 5 | 2 3 2 2 | 31 28 | (-) 949 | -0.004600 |
| 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 1115 | -0.003198 |
| 6 2 1 1 | 3 2 1 2 | 3 4 | (-) 1117 | 0.011071 |
| 6 2 1 1 | 1 2 2 2 | 4 4 | (-) 1118 | -0.003319 |
| 6 2 1 1 | 3 2 2 2 | 6 4 | (-) 1120 | -0.005025 |
| 6 2 1 1 | 1 1 1 3 | 1 5 | (-) 1135 | 0.002992 |
| 5 2 2 1 | 1 2 1 2 | 10 4 | (-) 1124 | -0.005637 |
| 5 2 2 1 | 2 2 1 2 | 11 4 | (-) 1125 | -0.003780 |
| 5 2 2 1 | 3 2 1 3 | 12 6 | (+) 1166 | -0.003545 |
| 5 2 2 1 | 5 2 1 3 | 14 6 | (-) 1168 | -0.004181 |
| 5 2 2 1 | 6 2 1 3 | 15 6 | (-) 1169 | -0.004244 |
| 8 2 3 1 | 1 2 1 3 | 16 6 | (-) 1170 | 0.003143 |
| 2 2 5 1 | 1 1 1 2 | 17 3 | (-) 1111 | 0.004556 |
| 2 2 5 1 | 2 1 1 2 | 18 3 | (-) 1112 | 0.004624 |
| 2 2 5 1 | 1 1 2 2 | 19 3 | (-) 1113 | -0.003287 |
| 2 2 5 1 | 2 1 2 2 | 20 3 | (-) 1114 | -0.004877 |
| 2 2 5 1 | 1 2 1 3 | 17 6 | (-) 1171 | 0.007458 |
| 2 2 5 1 | 2 2 1 3 | 18 6 | (-) 1172 | -0.003118 |
| 6 1 1 2 | 3 4 2 1 | 6 10 | (+) 1240 | 0.005067 |
| 6 1 1 2 | 2 5 1 1 | 2 11 | (+) 1256 | -0.002953 |
| 6 1 1 2 | 1 5 2 1 | 4 11 | (+) 1258 | 0.003169 |
| 5 1 2 2 | 5 1 1 1 | 14 7 | (-) 1188 | 0.003057 |
| 5 1 2 2 | 5 3 1 1 | 14 9 | (-) 1228 | -0.004919 |
| 5 1 2 2 | 3 4 1 1 | 12 10 | (-) 1246 | -0.004047 |
| 5 1 2 2 | 1 5 1 1 | 10 11 | (-) 1264 | -0.004613 |
| 5 1 2 2 | 5 5 1 1 | 14 11 | (-) 1268 | -0.006371 |
| 8 1 3 2 | 1 4 1 1 | 16 10 | (+) 1250 | 0.003204 |
| 8 1 3 2 | 1 4 1 1 | 16 10 | (-) 1250 | -0.004777 |
| 2 1 5 2 | 2 3 1 1 | 18 9 | (+) 1232 | 0.003674 |
| 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | -0.011200 |
| 2 1 5 2 | 1 3 2 1 | 19 9 | (+) 1233 | -0.003742 |
| 2 1 5 2 | 1 3 2 1 | 19 9 | (-) 1233 | -0.004596 |
| 2 1 5 2 | 1 4 1 1 | 17 10 | (+) 1251 | 0.003399 |
| 6 4 1 3 | 2 1 1 1 | 2 12 | (-) 1276 | -0.002939 |
| 6 4 1 3 | 2 1 3 1 | 8 12 | (-) 1282 | -0.003675 |
| 5 4 2 3 | 3 1 1 1 | 12 12 | (-) 1286 | -0.010198 |
| 8 6 3 5 | 1 2 1 1 | 16 14 | (-) 1330 | -0.003310 |
| 2 6 5 5 | 1 2 2 1 | 19 14 | (-) 1333 | 0.004096 |
| 2 6 5 5 | 2 3 1 2 | 18 18 | (-) 1412 | 0.005105 |
| 7 3 1 1 | 1 2 1 2 | 1 4 | (-) 1475 | 0.005025 |
| 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 1476 | 0.003198 |
| 7 3 1 1 | 1 2 2 2 | 4 4 | (-) 1478 | 0.011071 |
| 7 3 1 1 | 2 2 2 2 | 5 4 | (-) 1479 | 0.003319 |
| 7 3 1 1 | 2 1 1 3 | 2 5 | (-) 1496 | 0.002992 |
| 8 3 2 1 | 1 2 1 2 | 10 4 | (-) 1484 | 0.005637 |
| 5 3 3 1 | 1 2 1 2 | 11 4 | (-) 1485 | 0.003780 |
| 5 3 3 1 | 2 2 1 3 | 12 6 | (+) 1526 | 0.003545 |
| 5 3 3 1 | 4 2 1 3 | 14 6 | (-) 1528 | 0.004181 |
| 5 3 3 1 | 6 2 1 3 | 16 6 | (-) 1530 | 0.004244 |
| 3 3 5 1 | 1 1 1 2 | 17 3 | (-) 1471 | -0.004556 |
| 3 3 5 1 | 2 1 1 2 | 18 3 | (-) 1472 | -0.004624 |
| 3 3 5 1 | 1 1 2 2 | 19 3 | (-) 1473 | 0.003287 |
| 3 3 5 1 | 2 1 2 2 | 20 3 | (-) 1474 | 0.004877 |
| 3 3 5 1 | 1 2 1 3 | 17 6 | (-) 1531 | -0.003143 |
| 3 3 5 1 | 2 2 1 3 | 18 6 | (-) 1532 | 0.007458 |
| 3 3 5 1 | 1 2 2 3 | 19 6 | (-) 1533 | 0.003118 |
| 5 4 3 2 | 5 1 1 1 | 15 7 | (-) 1549 | -0.003057 |
| 7 1 1 3 | 2 2 3 1 | 8 9 | (-) 1582 | 0.003310 |
| 7 1 1 3 | 1 3 3 1 | 7 10 | (-) 1601 | 0.004919 |
| 7 1 1 3 | 1 4 2 1 | 4 11 | (+) 1618 | -0.005067 |
| 7 1 1 3 | 2 4 2 1 | 5 11 | (-) 1619 | 0.004047 |
| 7 1 1 3 | 2 5 1 1 | 2 12 | (+) 1636 | -0.003169 |
| 7 1 1 3 | 3 5 1 1 | 3 12 | (-) 1637 | 0.004613 |
| 5 1 3 3 | 2 2 1 1 | 12 9 | (-) 1586 | 0.004096 |
| 5 1 3 3 | 6 3 1 1 | 16 10 | (+) 1610 | -0.003674 |
| 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | 0.011200 |
| 5 1 3 3 | 4 4 1 1 | 14 11 | (+) 1628 | -0.003204 |
| 5 1 3 3 | 4 4 1 1 | 14 11 | (-) 1628 | 0.004777 |
| 5 1 3 3 | 5 4 1 1 | 15 11 | (+) 1629 | -0.003399 |
| 5 1 3 3 | 2 5 1 1 | 12 12 | (-) 1646 | 0.006371 |
| 3 1 5 3 | 1 3 1 1 | 17 10 | (+) 1611 | 0.003742 |
| 3 1 5 3 | 1 3 1 1 | 17 10 | (-) 1611 | 0.004596 |
| 3 1 5 3 | 2 4 2 1 | 20 11 | (+) 1634 | 0.002953 |
| 3 1 5 3 | 2 5 2 1 | 20 12 | (-) 1654 | -0.002939 |
| 7 7 1 5 | 1 1 1 1 | 1 13 | (-) 1655 | -0.003675 |
| 8 7 2 5 | 1 1 1 1 | 10 13 | (-) 1664 | -0.010198 |
| 3 7 5 5 | 2 3 1 2 | 18 18 | (-) 1772 | -0.005105 |
| 6 4 3 1 | 1 1 1 3 | 7 3 | (+) 1803 | 0.004582 |
| 6 4 3 1 | 1 1 1 3 | 7 3 | (-) 1803 | 0.006526 |
| 6 4 3 1 | 2 1 1 3 | 8 3 | (+) 1804 | 0.003236 |
| 6 4 3 1 | 2 1 1 3 | 8 3 | (-) 1804 | 0.004438 |
| 4 4 5 1 | 1 1 2 3 | 11 3 | (-) 1807 | -0.003651 |
| 8 3 1 2 | 1 1 3 1 | 3 4 | (+) 1810 | 0.003833 |
| 8 3 1 2 | 1 1 3 1 | 3 4 | (-) 1810 | 0.006693 |
| 6 3 3 2 | 3 1 1 1 | 9 4 | (-) 1816 | -0.003426 |
| 8 2 1 3 | 1 1 1 1 | 1 6 | (+) 1830 | -0.004582 |
| 8 2 1 3 | 1 1 1 1 | 1 6 | (-) 1830 | -0.006526 |
| 8 2 1 3 | 1 1 2 1 | 2 6 | (+) 1831 | -0.003236 |
| 8 2 1 3 | 1 1 2 1 | 2 6 | (-) 1831 | -0.004438 |
| 8 2 1 3 | 1 1 3 1 | 3 6 | (+) 1832 | 0.006350 |
| 8 2 1 3 | 1 1 3 1 | 3 6 | (-) 1832 | 0.003651 |
| 8 2 1 3 | 1 2 1 1 | 1 7 | (+) 1841 | -0.003328 |
| 8 2 1 3 | 1 2 1 1 | 1 7 | (-) 1841 | 0.003426 |
| 8 2 1 3 | 1 2 2 1 | 2 7 | (+) 1842 | -0.002998 |
| 7 2 2 3 | 1 1 1 1 | 4 6 | (+) 1833 | -0.003773 |
| 6 2 3 3 | 2 1 1 1 | 8 6 | (+) 1837 | -0.003833 |
| 6 2 3 3 | 2 1 1 1 | 8 6 | (-) 1837 | -0.006693 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9857
Printed all single excitations greater than 0.199485
Printed all double excitations greater than 0.002869
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.9111 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4149 %
Double Excitation Contribution (+/-): 0.2327 % / 1.3524 %
||T1||/||T2|| : 7.8796
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 13 | | 0.952592 |
+-----------------------------------------------------------------------------+
| 5 3 1 3 | 6 1 1 1 | 6 18 | (-) 584 | 0.037857 |
| 1 5 5 5 | 2 1 2 1 | 31 20 | (-) 677 | 0.037857 |
| 6 1 1 2 | 1 1 2 1 | 4 7 | (-) 1178 | -0.039939 |
| 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | -0.027151 |
| 7 4 1 2 | 1 1 2 1 | 4 7 | (-) 1538 | -0.039939 |
| 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | -0.027151 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9565
Printed all single excitations greater than 0.198409
Printed all double excitations greater than 0.025180
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1630
Converging for 3 roots.
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4418584095 12.0235789471
2 0.9663098990 26.2946299268
3 1.0607057101 28.8632706115
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -108.728360594517710
@@ 6 2 -108.203909105038790
@@ 6 3 -108.109513293899056
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.0236 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5829 %
Double Excitation Contribution : 5.4171 %
||T1||/||T2|| : 4.1785
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 7 | | 0.963019 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 6 2 2 1 | 12 8 | 250 | 0.047615 |
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.144530 |
| 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.091287 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.051943 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9806
Printed all single excitations greater than 0.194507
Printed all double excitations greater than 0.046549
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.2946 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1968 %
Double Excitation Contribution : 5.8032 %
||T1||/||T2|| : 4.0289
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 10 | | 0.964622 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 4 1 1 1 | 28 7 | 232 | 0.049273 |
| 1 1 5 2 | 2 4 1 1 | 26 10 | 332 | -0.050566 |
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.077596 |
| 5 1 2 1 | 3 1 1 3 | 12 11 | 824 | 0.051150 |
| 5 1 2 1 | 1 5 1 3 | 10 15 | 902 | 0.055413 |
| 6 2 1 2 | 2 1 2 1 | 5 16 | 917 | -0.080396 |
| 7 4 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.070018 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9791
Printed all single excitations greater than 0.194110
Printed all double excitations greater than 0.048180
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.8633 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 76.0593 %
Double Excitation Contribution : 23.9407 %
||T1||/||T2|| : 1.7824
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 19 | | 0.786867 |
| 6 1 | 1 2 | 4 | | 0.332775 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.322251 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.243152 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9449
Printed all single excitations greater than 0.174424
Printed all double excitations greater than 0.097859
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3240
Converging for 3 roots.
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3840379334 10.4502037559
2 0.9448110917 25.7096176219
3 1.0283307549 27.9823032675
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -108.786181070646009
@@ 6 2 -108.225407912315305
@@ 6 3 -108.141888249070533
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.4502 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8806 %
Double Excitation Contribution (+/-): 0.2174 % / 0.9020 %
||T1||/||T2|| : 9.3988
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 7 | | 0.982917 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | 0.029893 |
| 6 4 2 3 | 2 1 1 1 | 20 12 | (-) 394 | 0.051329 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | -0.028325 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | (-) 1536 | -0.022654 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.198877
Printed all double excitations greater than 0.021160
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.7096 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3877 %
Double Excitation Contribution (+/-): 0.2207 % / 1.3917 %
||T1||/||T2|| : 7.8116
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 10 | | 0.975600 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | -0.046464 |
| 5 1 2 1 | 3 1 1 3 | 12 11 | (-) 824 | 0.028381 |
| 5 1 2 1 | 1 5 1 3 | 10 15 | (-) 902 | -0.028591 |
| 6 2 1 2 | 2 1 2 1 | 5 16 | (-) 917 | 0.026532 |
| 7 4 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.040006 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9787
Printed all single excitations greater than 0.198381
Printed all double excitations greater than 0.025396
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.9823 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 61.5522 %
Double Excitation Contribution (+/-): 5.3160 % / 33.1318 %
||T1||/||T2|| : 1.2653
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 19 | | 0.705213 |
| 6 1 | 1 2 | 4 | | -0.297037 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | 0.342475 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | 0.219682 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | (-) 1536 | 0.415824 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9613
Printed all single excitations greater than 0.156910
Printed all double excitations greater than 0.124013
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1630
Converging for 3 roots.
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4418584095 12.0235789471
2 0.9663098990 26.2946299268
3 1.0607057101 28.8632706115
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -108.728360594517724
@@ 7 2 -108.203909105038790
@@ 7 3 -108.109513293899042
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.0236 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5829 %
Double Excitation Contribution : 5.4171 %
||T1||/||T2|| : 4.1785
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 7 | | 0.963019 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 1 2 1 | 12 8 | 250 | 0.047615 |
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.144530 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.091287 |
| 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.051943 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9806
Printed all single excitations greater than 0.194507
Printed all double excitations greater than 0.046549
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.2946 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1968 %
Double Excitation Contribution : 5.8032 %
||T1||/||T2|| : 4.0289
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 11 | | 0.964622 |
+-----------------------------------------------------------------------------+
| 1 4 5 2 | 4 1 1 1 | 28 7 | 232 | 0.049273 |
| 5 1 1 3 | 1 5 3 1 | 13 12 | 387 | -0.050566 |
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.077596 |
| 5 1 3 1 | 2 1 1 3 | 12 11 | 1004 | 0.051150 |
| 7 2 1 2 | 1 2 1 1 | 1 17 | 1113 | 0.055413 |
| 5 2 3 2 | 6 2 1 1 | 16 17 | 1128 | -0.080396 |
| 8 4 1 3 | 1 1 3 1 | 3 12 | 1536 | 0.070018 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9791
Printed all single excitations greater than 0.194110
Printed all double excitations greater than 0.048180
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.8633 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 76.0593 %
Double Excitation Contribution : 23.9407 %
||T1||/||T2|| : 1.7824
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 19 | | 0.786867 |
| 7 1 | 1 2 | 4 | | 0.332775 |
+-----------------------------------------------------------------------------+
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.322251 |
| 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.243152 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9449
Printed all single excitations greater than 0.174424
Printed all double excitations greater than 0.097859
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3240
Converging for 3 roots.
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3840379334 10.4502037559
2 0.9448110917 25.7096176219
3 1.0283307549 27.9823032675
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -108.786181070646009
@@ 7 2 -108.225407912315305
@@ 7 3 -108.141888249070533
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.4502 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8806 %
Double Excitation Contribution (+/-): 0.2174 % / 0.9020 %
||T1||/||T2|| : 9.3988
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 7 | | 0.982917 |
+-----------------------------------------------------------------------------+
| 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | 0.029893 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | 0.028325 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | (-) 340 | 0.051329 |
| 7 1 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.022654 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.198877
Printed all double excitations greater than 0.021160
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.7096 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3877 %
Double Excitation Contribution (+/-): 0.2207 % / 1.3917 %
||T1||/||T2|| : 7.8116
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 11 | | 0.975600 |
+-----------------------------------------------------------------------------+
| 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | -0.046464 |
| 5 1 3 1 | 2 1 1 3 | 12 11 | (-) 1004 | 0.028381 |
| 7 2 1 2 | 1 2 1 1 | 1 17 | (-) 1113 | -0.028591 |
| 5 2 3 2 | 6 2 1 1 | 16 17 | (-) 1128 | 0.026532 |
| 8 4 1 3 | 1 1 3 1 | 3 12 | (-) 1536 | -0.040006 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9787
Printed all single excitations greater than 0.198381
Printed all double excitations greater than 0.025396
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.9823 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 61.5522 %
Double Excitation Contribution (+/-): 5.3160 % / 33.1318 %
||T1||/||T2|| : 1.2653
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 19 | | 0.705213 |
| 7 1 | 1 2 | 4 | | -0.297037 |
+-----------------------------------------------------------------------------+
| 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | 0.342475 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | -0.219682 |
| 7 1 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | 0.415824 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9613
Printed all single excitations greater than 0.156910
Printed all double excitations greater than 0.124013
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1378
Converging for 3 roots.
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5082193575 13.8293521999
2 0.5207815245 14.1711861513
3 1.1438741139 31.1263980021
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -108.661999646506430
@@ 8 2 -108.649437479555829
@@ 8 3 -108.026344890073560
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.8294 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0627 %
Double Excitation Contribution : 1.9373 %
||T1||/||T2|| : 7.1147
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 7 | | -0.692999 |
| 7 2 | 1 1 | 4 | | 0.692999 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 2 1 2 3 | 8 3 | 76 | -0.006519 |
| 5 4 1 1 | 4 1 2 3 | 10 3 | 78 | 0.006519 |
| 5 3 1 2 | 4 1 2 1 | 10 4 | 112 | -0.005996 |
| 5 3 1 2 | 6 1 2 1 | 12 4 | 114 | 0.005996 |
| 6 3 2 2 | 1 1 1 1 | 19 4 | 121 | 0.007682 |
| 6 3 2 2 | 2 1 1 1 | 20 4 | 122 | -0.008975 |
| 6 3 2 2 | 3 1 1 1 | 21 4 | 123 | -0.007682 |
| 7 3 3 2 | 1 1 1 1 | 22 4 | 124 | 0.008975 |
| 1 3 5 2 | 4 2 1 1 | 28 5 | 164 | -0.012618 |
| 1 3 5 2 | 5 2 1 1 | 29 5 | 165 | -0.008935 |
| 1 3 5 2 | 1 2 2 1 | 30 5 | 166 | 0.013732 |
| 1 3 5 2 | 2 2 2 1 | 31 5 | 167 | -0.014206 |
| 1 3 5 2 | 3 2 2 1 | 32 5 | 168 | -0.008133 |
| 1 3 5 2 | 4 2 2 1 | 33 5 | 169 | 0.020587 |
| 5 2 1 3 | 1 1 1 1 | 1 6 | 171 | -0.013497 |
| 5 2 1 3 | 5 1 1 1 | 5 6 | 175 | 0.014121 |
| 5 2 1 3 | 6 1 1 1 | 6 6 | 176 | -0.007691 |
| 5 2 1 3 | 1 1 2 1 | 7 6 | 177 | -0.012105 |
| 5 2 1 3 | 2 1 2 1 | 8 6 | 178 | 0.008954 |
| 5 2 1 3 | 1 2 1 1 | 1 7 | 205 | 0.007691 |
| 6 2 2 3 | 3 1 1 1 | 21 6 | 191 | 0.012618 |
| 7 2 3 3 | 1 1 1 1 | 22 6 | 192 | 0.008935 |
| 7 2 3 3 | 2 1 1 1 | 23 6 | 193 | 0.008133 |
| 7 2 3 3 | 3 1 1 1 | 24 6 | 194 | -0.020587 |
| 1 2 5 3 | 1 1 1 1 | 25 6 | 195 | -0.013732 |
| 1 2 5 3 | 2 1 1 1 | 26 6 | 196 | 0.014206 |
| 1 2 5 3 | 4 1 1 1 | 28 6 | 198 | 0.013497 |
| 1 2 5 3 | 3 1 2 1 | 32 6 | 202 | 0.012105 |
| 1 2 5 3 | 4 1 2 1 | 33 6 | 203 | -0.008954 |
| 1 2 5 3 | 5 1 2 1 | 34 6 | 204 | -0.014121 |
| 5 8 1 5 | 2 1 1 2 | 2 9 | 274 | -0.009197 |
| 5 8 1 5 | 3 1 1 2 | 3 9 | 275 | 0.008877 |
| 5 8 1 5 | 4 1 1 2 | 4 9 | 276 | 0.009197 |
| 5 8 1 5 | 5 1 1 2 | 5 9 | 277 | -0.008877 |
| 6 3 1 1 | 1 2 1 2 | 1 4 | 367 | -0.021547 |
| 6 3 1 1 | 1 2 2 2 | 4 4 | 370 | -0.021547 |
| 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | -0.010919 |
| 5 3 2 1 | 2 2 1 2 | 11 4 | 377 | -0.007686 |
| 5 3 2 1 | 5 2 1 3 | 14 6 | 420 | -0.008302 |
| 5 3 2 1 | 6 2 1 3 | 15 6 | 421 | -0.014889 |
| 8 3 3 1 | 1 2 1 3 | 16 6 | 422 | -0.006699 |
| 2 3 5 1 | 1 1 1 2 | 17 3 | 363 | 0.009024 |
| 2 3 5 1 | 2 1 1 2 | 18 3 | 364 | 0.009450 |
| 2 3 5 1 | 1 1 2 2 | 19 3 | 365 | -0.006686 |
| 2 3 5 1 | 2 1 2 2 | 20 3 | 366 | -0.009434 |
| 2 3 5 1 | 2 2 1 3 | 18 6 | 424 | -0.014889 |
| 5 4 2 2 | 6 1 1 1 | 15 7 | 441 | -0.005705 |
| 6 1 1 3 | 3 2 3 1 | 9 9 | 475 | 0.009850 |
| 6 1 1 3 | 2 3 2 1 | 5 10 | 491 | 0.005867 |
| 6 1 1 3 | 1 3 3 1 | 7 10 | 493 | 0.008280 |
| 6 1 1 3 | 1 4 1 1 | 1 11 | 507 | -0.005613 |
| 6 1 1 3 | 2 4 2 1 | 5 11 | 511 | 0.009176 |
| 6 1 1 3 | 2 4 3 1 | 8 11 | 514 | 0.009176 |
| 6 1 1 3 | 2 5 1 1 | 2 12 | 528 | -0.006214 |
| 5 1 2 3 | 3 2 1 1 | 12 9 | 478 | 0.009850 |
| 5 1 2 3 | 1 3 1 1 | 10 10 | 496 | 0.008280 |
| 5 1 2 3 | 3 5 1 1 | 12 12 | 538 | -0.020986 |
| 2 1 5 3 | 2 1 2 1 | 20 8 | 466 | 0.005964 |
| 6 7 1 5 | 3 3 2 1 | 6 15 | 592 | 0.020986 |
| 8 7 3 5 | 1 2 1 1 | 16 14 | 582 | 0.006214 |
| 2 7 5 5 | 2 3 1 2 | 18 18 | 664 | 0.010828 |
| 7 2 1 1 | 3 2 1 2 | 3 4 | 729 | -0.021547 |
| 7 2 1 1 | 3 2 2 2 | 6 4 | 732 | 0.021547 |
| 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | 0.010919 |
| 5 2 3 1 | 1 2 1 2 | 11 4 | 737 | 0.007686 |
| 5 2 3 1 | 4 2 1 3 | 14 6 | 780 | 0.008302 |
| 5 2 3 1 | 5 2 1 3 | 15 6 | 781 | 0.006699 |
| 3 2 5 1 | 1 1 1 2 | 17 3 | 723 | -0.009024 |
| 3 2 5 1 | 2 1 1 2 | 18 3 | 724 | -0.009450 |
| 3 2 5 1 | 1 1 2 2 | 19 3 | 725 | 0.006686 |
| 3 2 5 1 | 2 1 2 2 | 20 3 | 726 | 0.009434 |
| 3 2 5 1 | 1 2 1 3 | 17 6 | 783 | -0.014889 |
| 3 2 5 1 | 2 2 2 3 | 20 6 | 786 | 0.014889 |
| 7 1 1 2 | 2 3 3 1 | 8 9 | 834 | -0.006214 |
| 7 1 1 2 | 3 4 3 1 | 9 10 | 855 | 0.009850 |
| 7 1 1 2 | 3 5 1 1 | 3 11 | 869 | -0.005867 |
| 7 1 1 2 | 1 5 3 1 | 7 11 | 873 | 0.008280 |
| 8 1 2 2 | 1 5 1 1 | 10 11 | 876 | -0.008280 |
| 5 1 3 2 | 4 1 1 1 | 14 7 | 800 | 0.005705 |
| 5 1 3 2 | 2 4 1 1 | 12 10 | 858 | -0.009850 |
| 3 1 5 2 | 2 2 2 1 | 20 8 | 826 | -0.005964 |
| 3 1 5 2 | 2 3 1 1 | 18 9 | 844 | -0.020986 |
| 3 1 5 2 | 1 5 2 1 | 19 11 | 885 | 0.005613 |
| 7 4 1 3 | 2 1 2 1 | 5 12 | 891 | 0.009176 |
| 7 4 1 3 | 2 1 3 1 | 8 12 | 894 | -0.009176 |
| 3 4 5 3 | 2 1 2 1 | 20 12 | 906 | -0.006214 |
| 8 6 2 5 | 1 1 1 1 | 10 13 | 916 | -0.020986 |
| 3 6 5 5 | 2 3 1 2 | 18 18 | 1024 | -0.010828 |
| 8 1 1 1 | 1 5 2 2 | 2 10 | 1127 | -0.012618 |
| 8 1 1 1 | 1 1 2 3 | 2 11 | 1138 | -0.011286 |
| 8 1 1 1 | 1 2 1 3 | 1 12 | 1148 | -0.013497 |
| 8 1 1 1 | 1 3 3 3 | 3 13 | 1161 | -0.006954 |
| 7 1 2 1 | 2 5 1 2 | 5 10 | 1130 | 0.013703 |
| 7 1 2 1 | 1 3 1 3 | 4 13 | 1162 | 0.015840 |
| 6 1 3 1 | 1 5 1 2 | 7 10 | 1132 | -0.008935 |
| 6 1 3 1 | 3 1 1 3 | 9 11 | 1145 | -0.009235 |
| 6 1 3 1 | 2 3 1 3 | 8 13 | 1166 | 0.017714 |
| 6 1 3 1 | 1 4 1 3 | 7 14 | 1176 | 0.012373 |
| 6 1 3 1 | 2 4 1 3 | 8 14 | 1177 | -0.008932 |
| 6 1 3 1 | 3 4 1 3 | 9 14 | 1178 | 0.005724 |
| 4 1 5 1 | 1 5 1 2 | 10 10 | 1135 | -0.010257 |
| 4 1 5 1 | 1 5 2 2 | 11 10 | 1136 | -0.017666 |
| 4 1 5 1 | 1 1 2 3 | 11 11 | 1147 | -0.007052 |
| 4 1 5 1 | 1 3 1 3 | 10 13 | 1168 | 0.019731 |
| 8 3 1 3 | 1 2 1 1 | 1 19 | 1225 | -0.008935 |
| 7 3 2 3 | 2 2 1 1 | 5 19 | 1229 | 0.011286 |
| 7 3 2 3 | 3 2 1 1 | 6 19 | 1230 | 0.010257 |
| 6 3 3 3 | 1 1 1 1 | 7 18 | 1220 | -0.012618 |
| 6 3 3 3 | 1 2 1 1 | 7 19 | 1231 | 0.017666 |
| 4 3 5 3 | 1 1 1 1 | 10 18 | 1223 | -0.013703 |
| 8 5 1 5 | 1 1 3 1 | 3 20 | 1238 | 0.009235 |
| 8 5 1 5 | 1 3 2 1 | 2 22 | 1259 | -0.019731 |
| 8 5 1 5 | 1 4 1 1 | 1 23 | 1269 | -0.012373 |
| 8 5 1 5 | 1 4 2 1 | 2 23 | 1270 | 0.008932 |
| 8 5 1 5 | 1 4 3 1 | 3 23 | 1271 | -0.005724 |
| 7 5 2 5 | 2 1 1 1 | 5 20 | 1240 | 0.007052 |
| 7 5 2 5 | 3 1 1 1 | 6 20 | 1241 | -0.013497 |
| 7 5 2 5 | 1 3 1 1 | 4 22 | 1261 | -0.017714 |
| 6 5 3 5 | 2 2 1 1 | 8 21 | 1254 | 0.006954 |
| 6 5 3 5 | 3 2 1 1 | 9 21 | 1255 | -0.015840 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9886
Printed all single excitations greater than 0.198053
Printed all double excitations greater than 0.005567
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.1712 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8930 %
Double Excitation Contribution : 3.1070 %
||T1||/||T2|| : 5.5844
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 7 | | 0.690230 |
| 7 2 | 1 1 | 4 | | 0.690230 |
+-----------------------------------------------------------------------------+
| 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | 0.038824 |
| 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | 0.066166 |
| 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | 0.038824 |
| 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | 0.066166 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9821
Printed all single excitations greater than 0.196869
Printed all double excitations greater than 0.035253
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 31.1264 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0294 %
Double Excitation Contribution : 99.9706 %
||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 | 7 | | -0.007371 |
| 6 3 | 2 1 | 8 | | 0.009614 |
| 7 2 | 1 1 | 4 | | 0.007371 |
| 7 2 | 2 1 | 5 | | -0.009614 |
+-----------------------------------------------------------------------------+
| 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | -0.681811 |
| 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | 0.681811 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9644
Printed all single excitations greater than 0.003427
Printed all double excitations greater than 0.199971
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2745
Converging for 3 roots.
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4664995508 12.6940985110
2 0.4996229562 13.5954322225
3 0.9646116455 26.2484180994
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -108.703719453194665
@@ 8 2 -108.670596047765287
@@ 8 3 -108.205607358497161
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.6941 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4856 %
Double Excitation Contribution (+/-): 0.0886 % / 0.4258 %
||T1||/||T2|| : 13.9075
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 7 | | 0.695479 |
| 7 2 | 1 1 | 4 | | 0.695478 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 2 1 2 3 | 8 3 | (-) 76 | -0.003550 |
| 5 4 1 1 | 4 1 2 3 | 10 3 | (-) 78 | -0.003550 |
| 5 3 1 2 | 4 1 2 1 | 10 4 | (-) 112 | -0.003116 |
| 5 3 1 2 | 6 1 2 1 | 12 4 | (-) 114 | -0.003116 |
| 6 3 2 2 | 1 1 1 1 | 19 4 | (-) 121 | 0.004002 |
| 6 3 2 2 | 2 1 1 1 | 20 4 | (-) 122 | -0.004657 |
| 6 3 2 2 | 3 1 1 1 | 21 4 | (-) 123 | 0.004002 |
| 7 3 3 2 | 1 1 1 1 | 22 4 | (-) 124 | -0.004657 |
| 1 3 5 2 | 4 2 1 1 | 28 5 | (+) 164 | -0.003854 |
| 1 3 5 2 | 1 2 2 1 | 30 5 | (-) 166 | 0.004486 |
| 1 3 5 2 | 2 2 2 1 | 31 5 | (-) 167 | -0.006378 |
| 1 3 5 2 | 3 2 2 1 | 32 5 | (-) 168 | 0.007127 |
| 1 3 5 2 | 4 2 2 1 | 33 5 | (-) 169 | -0.008246 |
| 5 2 1 3 | 5 1 1 1 | 5 6 | (-) 175 | 0.003670 |
| 5 2 1 3 | 6 1 1 1 | 6 6 | (-) 176 | -0.003512 |
| 5 2 1 3 | 1 1 2 1 | 7 6 | (-) 177 | 0.006731 |
| 5 2 1 3 | 2 1 2 1 | 8 6 | (-) 178 | -0.004318 |
| 5 2 1 3 | 1 2 1 1 | 1 7 | (-) 205 | -0.003512 |
| 6 2 2 3 | 3 1 1 1 | 21 6 | (+) 191 | -0.003854 |
| 7 2 3 3 | 2 1 1 1 | 23 6 | (+) 193 | 0.006350 |
| 7 2 3 3 | 2 1 1 1 | 23 6 | (-) 193 | 0.007127 |
| 7 2 3 3 | 3 1 1 1 | 24 6 | (+) 194 | -0.003773 |
| 7 2 3 3 | 3 1 1 1 | 24 6 | (-) 194 | -0.008246 |
| 1 2 5 3 | 1 1 1 1 | 25 6 | (-) 195 | 0.004486 |
| 1 2 5 3 | 2 1 1 1 | 26 6 | (-) 196 | -0.006378 |
| 1 2 5 3 | 3 1 2 1 | 32 6 | (+) 202 | -0.003328 |
| 1 2 5 3 | 3 1 2 1 | 32 6 | (-) 202 | 0.006731 |
| 1 2 5 3 | 4 1 2 1 | 33 6 | (+) 203 | -0.002998 |
| 1 2 5 3 | 4 1 2 1 | 33 6 | (-) 203 | -0.004318 |
| 1 2 5 3 | 5 1 2 1 | 34 6 | (-) 204 | 0.003670 |
| 5 8 1 5 | 2 1 1 2 | 2 9 | (-) 274 | -0.004805 |
| 5 8 1 5 | 3 1 1 2 | 3 9 | (-) 275 | 0.004600 |
| 5 8 1 5 | 4 1 1 2 | 4 9 | (-) 276 | -0.004804 |
| 5 8 1 5 | 5 1 1 2 | 5 9 | (-) 277 | 0.004600 |
| 6 3 1 1 | 1 2 1 2 | 1 4 | (-) 367 | -0.011071 |
| 6 3 1 1 | 2 2 1 2 | 2 4 | (-) 368 | -0.003199 |
| 6 3 1 1 | 1 2 2 2 | 4 4 | (-) 370 | -0.005025 |
| 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 371 | -0.003319 |
| 5 3 2 1 | 1 2 1 2 | 10 4 | (-) 376 | -0.005637 |
| 5 3 2 1 | 2 2 1 2 | 11 4 | (-) 377 | -0.003780 |
| 5 3 2 1 | 3 2 1 3 | 12 6 | (+) 418 | -0.003545 |
| 5 3 2 1 | 5 2 1 3 | 14 6 | (-) 420 | -0.004181 |
| 5 3 2 1 | 6 2 1 3 | 15 6 | (-) 421 | -0.007458 |
| 8 3 3 1 | 1 2 1 3 | 16 6 | (-) 422 | -0.004243 |
| 2 3 5 1 | 1 1 1 2 | 17 3 | (-) 363 | 0.004556 |
| 2 3 5 1 | 2 1 1 2 | 18 3 | (-) 364 | 0.004624 |
| 2 3 5 1 | 1 1 2 2 | 19 3 | (-) 365 | -0.003287 |
| 2 3 5 1 | 2 1 2 2 | 20 3 | (-) 366 | -0.004877 |
| 2 3 5 1 | 1 2 2 2 | 19 4 | (-) 385 | -0.002992 |
| 2 3 5 1 | 1 2 1 3 | 17 6 | (-) 423 | 0.003142 |
| 2 3 5 1 | 1 2 2 3 | 19 6 | (-) 425 | -0.003118 |
| 5 4 2 2 | 6 1 1 1 | 15 7 | (-) 441 | 0.003057 |
| 6 1 1 3 | 3 3 2 1 | 6 10 | (+) 492 | 0.005067 |
| 6 1 1 3 | 2 4 1 1 | 2 11 | (+) 508 | -0.002953 |
| 6 1 1 3 | 1 4 2 1 | 4 11 | (+) 510 | 0.003169 |
| 6 1 1 3 | 2 4 3 1 | 8 11 | (-) 514 | -0.004613 |
| 6 1 1 3 | 2 5 1 1 | 2 12 | (-) 528 | 0.003310 |
| 6 1 1 3 | 3 5 1 1 | 3 12 | (-) 529 | 0.004096 |
| 5 1 2 3 | 3 2 1 1 | 12 9 | (-) 478 | -0.004919 |
| 5 1 2 3 | 1 3 1 1 | 10 10 | (-) 496 | -0.004047 |
| 5 1 2 3 | 5 4 1 1 | 14 11 | (-) 520 | -0.006371 |
| 5 1 2 3 | 3 5 1 1 | 12 12 | (+) 538 | -0.003833 |
| 8 1 3 3 | 1 3 1 1 | 16 10 | (+) 502 | 0.003204 |
| 8 1 3 3 | 1 3 1 1 | 16 10 | (-) 502 | -0.004777 |
| 2 1 5 3 | 2 2 1 1 | 18 9 | (+) 484 | 0.003674 |
| 2 1 5 3 | 2 2 1 1 | 18 9 | (-) 484 | -0.011199 |
| 2 1 5 3 | 1 2 2 1 | 19 9 | (+) 485 | -0.003741 |
| 2 1 5 3 | 1 2 2 1 | 19 9 | (-) 485 | -0.004596 |
| 2 1 5 3 | 1 3 1 1 | 17 10 | (+) 503 | 0.003399 |
| 6 7 1 5 | 3 3 2 1 | 6 15 | (-) 592 | 0.010198 |
| 8 7 3 5 | 1 2 1 1 | 16 14 | (-) 582 | 0.002939 |
| 2 7 5 5 | 2 2 2 1 | 20 14 | (-) 586 | 0.003675 |
| 2 7 5 5 | 2 3 1 2 | 18 18 | (-) 664 | 0.005105 |
| 7 2 1 1 | 1 2 1 2 | 1 4 | (-) 727 | -0.003199 |
| 7 2 1 1 | 3 2 1 2 | 3 4 | (-) 729 | 0.005025 |
| 7 2 1 1 | 1 2 2 2 | 4 4 | (-) 730 | -0.003319 |
| 7 2 1 1 | 3 2 2 2 | 6 4 | (-) 732 | -0.011071 |
| 7 2 1 1 | 1 1 2 3 | 4 5 | (-) 750 | -0.002992 |
| 8 2 2 1 | 1 2 1 2 | 10 4 | (-) 736 | -0.005637 |
| 5 2 3 1 | 1 2 1 2 | 11 4 | (-) 737 | -0.003780 |
| 5 2 3 1 | 2 2 1 3 | 12 6 | (+) 778 | -0.003545 |
| 5 2 3 1 | 4 2 1 3 | 14 6 | (-) 780 | -0.004181 |
| 5 2 3 1 | 5 2 1 3 | 15 6 | (-) 781 | -0.004242 |
| 5 2 3 1 | 6 2 1 3 | 16 6 | (-) 782 | 0.003143 |
| 3 2 5 1 | 1 1 1 2 | 17 3 | (-) 723 | 0.004556 |
| 3 2 5 1 | 2 1 1 2 | 18 3 | (-) 724 | 0.004624 |
| 3 2 5 1 | 1 1 2 2 | 19 3 | (-) 725 | -0.003287 |
| 3 2 5 1 | 2 1 2 2 | 20 3 | (-) 726 | -0.004878 |
| 3 2 5 1 | 2 2 1 3 | 18 6 | (-) 784 | -0.003118 |
| 3 2 5 1 | 2 2 2 3 | 20 6 | (-) 786 | -0.007458 |
| 7 1 1 2 | 2 3 3 1 | 8 9 | (-) 834 | 0.002939 |
| 7 1 1 2 | 3 4 3 1 | 9 10 | (-) 855 | 0.004919 |
| 7 1 1 2 | 1 5 2 1 | 4 11 | (+) 870 | 0.005067 |
| 7 1 1 2 | 1 5 3 1 | 7 11 | (-) 873 | 0.004047 |
| 5 1 3 2 | 4 1 1 1 | 14 7 | (-) 800 | 0.003057 |
| 5 1 3 2 | 1 3 1 1 | 11 9 | (-) 837 | -0.003675 |
| 5 1 3 2 | 6 4 1 1 | 16 10 | (+) 862 | 0.003675 |
| 5 1 3 2 | 6 4 1 1 | 16 10 | (-) 862 | -0.011199 |
| 5 1 3 2 | 4 5 1 1 | 14 11 | (+) 880 | 0.003204 |
| 5 1 3 2 | 4 5 1 1 | 14 11 | (-) 880 | -0.004777 |
| 5 1 3 2 | 5 5 1 1 | 15 11 | (+) 881 | 0.003399 |
| 3 1 5 2 | 2 3 1 1 | 18 9 | (-) 844 | 0.010198 |
| 3 1 5 2 | 1 4 1 1 | 17 10 | (+) 863 | -0.003741 |
| 3 1 5 2 | 1 4 1 1 | 17 10 | (-) 863 | -0.004596 |
| 3 1 5 2 | 2 5 2 1 | 20 11 | (+) 886 | -0.002953 |
| 7 4 1 3 | 2 1 1 1 | 2 12 | (+) 888 | 0.003169 |
| 7 4 1 3 | 2 1 2 1 | 5 12 | (-) 891 | 0.004613 |
| 5 4 3 3 | 2 1 1 1 | 12 12 | (-) 898 | -0.006371 |
| 3 4 5 3 | 2 1 2 1 | 20 12 | (-) 906 | -0.003310 |
| 7 6 1 5 | 3 1 2 1 | 6 13 | (-) 912 | -0.004096 |
| 8 6 2 5 | 1 1 1 1 | 10 13 | (+) 916 | 0.003833 |
| 3 6 5 5 | 2 3 1 2 | 18 18 | (-) 1024 | 0.005105 |
| 8 1 1 1 | 1 5 2 2 | 2 10 | (+) 1127 | 0.004582 |
| 8 1 1 1 | 1 5 2 2 | 2 10 | (-) 1127 | 0.006526 |
| 8 1 1 1 | 1 1 2 3 | 2 11 | (-) 1138 | 0.005261 |
| 8 1 1 1 | 1 2 1 3 | 1 12 | (-) 1148 | 0.006693 |
| 8 1 1 1 | 1 3 3 3 | 3 13 | (+) 1161 | -0.003506 |
| 8 1 1 1 | 1 3 3 3 | 3 13 | (-) 1161 | 0.003520 |
| 7 1 2 1 | 2 5 1 2 | 5 10 | (+) 1130 | 0.003033 |
| 7 1 2 1 | 2 5 1 2 | 5 10 | (-) 1130 | -0.006507 |
| 7 1 2 1 | 1 3 1 3 | 4 13 | (+) 1162 | 0.005142 |
| 7 1 2 1 | 1 3 1 3 | 4 13 | (-) 1162 | -0.008046 |
| 6 1 3 1 | 1 5 1 2 | 7 10 | (+) 1132 | 0.003236 |
| 6 1 3 1 | 1 5 1 2 | 7 10 | (-) 1132 | 0.004438 |
| 6 1 3 1 | 3 1 1 3 | 9 11 | (-) 1145 | 0.004282 |
| 6 1 3 1 | 2 3 1 3 | 8 13 | (-) 1166 | -0.005955 |
| 6 1 3 1 | 1 4 1 3 | 7 14 | (-) 1176 | -0.006191 |
| 6 1 3 1 | 2 4 1 3 | 8 14 | (-) 1177 | 0.004714 |
| 4 1 5 1 | 1 4 2 2 | 11 9 | (+) 1125 | -0.004316 |
| 4 1 5 1 | 1 5 1 2 | 10 10 | (-) 1135 | 0.007085 |
| 4 1 5 1 | 1 5 2 2 | 11 10 | (-) 1136 | 0.006261 |
| 4 1 5 1 | 1 1 2 3 | 11 11 | (-) 1147 | 0.003550 |
| 4 1 5 1 | 1 3 1 3 | 10 13 | (-) 1168 | -0.009746 |
| 8 3 1 3 | 1 2 1 1 | 1 19 | (+) 1225 | -0.003236 |
| 8 3 1 3 | 1 2 1 1 | 1 19 | (-) 1225 | -0.004439 |
| 7 3 2 3 | 2 1 1 1 | 5 18 | (+) 1218 | -0.004316 |
| 7 3 2 3 | 1 2 1 1 | 4 19 | (+) 1228 | -0.006351 |
| 7 3 2 3 | 2 2 1 1 | 5 19 | (+) 1229 | 0.003773 |
| 7 3 2 3 | 2 2 1 1 | 5 19 | (-) 1229 | 0.005261 |
| 7 3 2 3 | 3 2 1 1 | 6 19 | (-) 1230 | 0.007085 |
| 6 3 3 3 | 1 1 1 1 | 7 18 | (+) 1220 | -0.004582 |
| 6 3 3 3 | 1 1 1 1 | 7 18 | (-) 1220 | -0.006526 |
| 6 3 3 3 | 1 2 1 1 | 7 19 | (-) 1231 | 0.006261 |
| 4 3 5 3 | 1 1 1 1 | 10 18 | (+) 1223 | 0.003034 |
| 4 3 5 3 | 1 1 1 1 | 10 18 | (-) 1223 | -0.006507 |
| 8 5 1 5 | 1 1 3 1 | 3 20 | (-) 1238 | 0.004281 |
| 8 5 1 5 | 1 3 2 1 | 2 22 | (+) 1259 | 0.003328 |
| 8 5 1 5 | 1 3 2 1 | 2 22 | (-) 1259 | -0.009746 |
| 8 5 1 5 | 1 3 3 1 | 3 22 | (+) 1260 | 0.002998 |
| 8 5 1 5 | 1 4 1 1 | 1 23 | (-) 1269 | -0.006191 |
| 8 5 1 5 | 1 4 2 1 | 2 23 | (-) 1270 | 0.004714 |
| 7 5 2 5 | 2 1 1 1 | 5 20 | (-) 1240 | 0.003550 |
| 7 5 2 5 | 3 1 1 1 | 6 20 | (-) 1241 | -0.006693 |
| 7 5 2 5 | 1 3 1 1 | 4 22 | (-) 1261 | -0.005955 |
| 6 5 3 5 | 2 2 1 1 | 8 21 | (+) 1254 | -0.003506 |
| 6 5 3 5 | 2 2 1 1 | 8 21 | (-) 1254 | 0.003520 |
| 6 5 3 5 | 3 2 1 1 | 9 21 | (+) 1255 | 0.005142 |
| 6 5 3 5 | 3 2 1 1 | 9 21 | (-) 1255 | -0.008046 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9857
Printed all single excitations greater than 0.199485
Printed all double excitations greater than 0.002869
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.5954 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0998 %
Double Excitation Contribution (+/-): 0.1119 % / 0.7883 %
||T1||/||T2|| : 10.4922
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 7 | | 0.696393 |
| 7 2 | 1 1 | 4 | | -0.696393 |
+-----------------------------------------------------------------------------+
| 5 3 2 1 | 1 2 1 2 | 10 4 | (-) 376 | -0.019704 |
| 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | -0.033619 |
| 8 2 2 1 | 1 2 1 2 | 10 4 | (-) 736 | 0.019704 |
| 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | 0.033619 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9864
Printed all single excitations greater than 0.199098
Printed all double excitations greater than 0.018976
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.2484 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.5774 %
Double Excitation Contribution (+/-): 0.3979 % / 98.0247 %
||T1||/||T2|| : 0.1266
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 5 | 1 2 | 11 | | -0.081709 |
| 8 1 | 1 3 | 3 | | 0.095227 |
+-----------------------------------------------------------------------------+
| 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | 0.686324 |
| 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | 0.686327 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9787
Printed all single excitations greater than 0.025119
Printed all double excitations greater than 0.198416
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 31
Number of t2 amplitudes : 1964
Total number of amplitudes in ccsd : 1995
Iter. 1: Coupled cluster RSTAR energy : -109.1702190040087288
Iter. 1: Coupled cluster CC3 energy : -109.1789431558885184
Iter. 2: Coupled cluster CC3 energy : -109.1786914438778950
Iter. 3: Coupled cluster CC3 energy : -109.1789334557661277
Iter. 4: Coupled cluster CC3 energy : -109.1789407358453730
Iter. 5: Coupled cluster CC3 energy : -109.1789415758989037
Iter. 6: Coupled cluster CC3 energy : -109.1789423632096572
Iter. 7: Coupled cluster CC3 energy : -109.1789425828761040
Iter. 8: Coupled cluster CC3 energy : -109.1789426440418822
Iter. 9: Coupled cluster CC3 energy : -109.1789426491622379
CC3 energy converged to within 0.10D-07 is -109.178942649162
Final 2-norm of the CC vector function: 1.14238764D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -108.8808190399
Total RSTAR energy: -109.1702190040
Total CC3 energy: -109.1789426492
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC3 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1995
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.993524
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8521711208 23.1887557805
2 0.8791874823 23.9239083722
3 0.9335363610 25.4028165942
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.326771528370841
@@ 1 2 -108.299755166907119
@@ 1 3 -108.245406288123277
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.1888 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5206 %
Double Excitation Contribution : 99.4794 %
||T1||/||T2|| : 0.0723
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 3 3 | 13 | | 0.063438 |
| 5 5 | 4 2 | 29 | | -0.033732 |
+-----------------------------------------------------------------------------+
| 6 6 5 5 | 1 1 2 2 | 16 16 | 632 | -0.304526 |
| 7 7 5 5 | 1 1 2 2 | 16 16 | 803 | 0.304533 |
| 6 6 1 1 | 1 1 3 3 | 7 7 | 1506 | 0.603937 |
| 7 7 1 1 | 1 1 3 3 | 7 7 | 1716 | -0.603949 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9592
Printed all single excitations greater than 0.014430
Printed all double excitations greater than 0.199479
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.9239 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 8.8438 %
Double Excitation Contribution : 91.1562 %
||T1||/||T2|| : 0.3115
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 12 | | -0.070746 |
| 5 5 | 1 2 | 26 | | 0.283197 |
+-----------------------------------------------------------------------------+
| 6 6 5 5 | 1 1 2 2 | 16 16 | 632 | 0.296347 |
| 7 7 5 5 | 1 1 2 2 | 16 16 | 803 | 0.296347 |
| 6 6 1 1 | 1 1 3 3 | 7 7 | 1506 | -0.571360 |
| 7 7 1 1 | 1 1 3 3 | 7 7 | 1716 | -0.571360 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9559
Printed all single excitations greater than 0.059477
Printed all double excitations greater than 0.190952
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.4028 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 49.5244 %
Double Excitation Contribution : 50.4756 %
||T1||/||T2|| : 0.9905
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 11 | | -0.254279 |
| 2 2 | 1 1 | 16 | | -0.192957 |
| 3 3 | 1 1 | 18 | | -0.192957 |
| 5 5 | 1 2 | 26 | | 0.592666 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 19 19 | 1073 | -0.248045 |
| 7 7 3 3 | 1 1 1 1 | 22 22 | 1136 | -0.248042 |
| 6 7 3 2 | 1 1 1 1 | 7 4 | 1923 | -0.504941 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9319
Printed all single excitations greater than 0.140747
Printed all double excitations greater than 0.142092
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= 0.933536
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.853771 23.232287
2 0.880610 23.962618
3 0.934355 25.425101
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= 0.934355
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.853750 23.231724
2 0.880593 23.962141
3 0.934348 25.424895
Converged root to diff. 0.000008 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -108.244594932519973
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.2317 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5236 %
Double Excitation Contribution : 99.4764 %
||T1||/||T2|| : 0.0725
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 3 3 | 13 | | 0.063572 |
| 5 5 | 4 2 | 29 | | -0.033908 |
+-----------------------------------------------------------------------------+
| 6 6 5 5 | 1 1 2 2 | 16 16 | 632 | -0.305670 |
| 7 7 5 5 | 1 1 2 2 | 16 16 | 803 | 0.305670 |
| 6 6 1 1 | 1 1 3 3 | 7 7 | 1506 | 0.603324 |
| 7 7 1 1 | 1 1 3 3 | 7 7 | 1716 | -0.603324 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9592
Printed all single excitations greater than 0.014472
Printed all double excitations greater than 0.199476
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.9621 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 9.2499 %
Double Excitation Contribution : 90.7501 %
||T1||/||T2|| : 0.3193
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 12 | | -0.071307 |
| 5 5 | 1 2 | 26 | | 0.289880 |
+-----------------------------------------------------------------------------+
| 6 6 5 5 | 1 1 2 2 | 16 16 | 632 | 0.296971 |
| 7 7 5 5 | 1 1 2 2 | 16 16 | 803 | 0.296971 |
| 6 6 1 1 | 1 1 3 3 | 7 7 | 1506 | -0.569211 |
| 7 7 1 1 | 1 1 3 3 | 7 7 | 1716 | -0.569211 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9558
Printed all single excitations greater than 0.060827
Printed all double excitations greater than 0.190526
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.4249 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 51.6434 %
Double Excitation Contribution : 48.3566 %
||T1||/||T2|| : 1.0334
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 11 | | -0.262267 |
| 2 2 | 1 1 | 16 | | -0.195814 |
| 3 3 | 1 1 | 18 | | -0.195815 |
| 5 5 | 1 2 | 26 | | 0.605046 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 19 19 | 1073 | -0.241397 |
| 7 7 3 3 | 1 1 1 1 | 22 22 | 1136 | -0.241398 |
| 6 7 3 2 | 1 1 1 1 | 7 4 | 1923 | -0.490596 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9321
Printed all single excitations greater than 0.143727
Printed all double excitations greater than 0.139078
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= 0.880593
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.855130 23.269273
2 0.881814 23.995377
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= 0.881814
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.855100 23.268442
2 0.881789 23.994711
Converged root to diff. 0.000024 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -108.297153229648174
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.2684 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5261 %
Double Excitation Contribution : 99.4739 %
||T1||/||T2|| : 0.0727
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 3 3 | 13 | | 0.063684 |
| 5 5 | 4 2 | 29 | | -0.034055 |
+-----------------------------------------------------------------------------+
| 6 6 5 5 | 1 1 2 2 | 16 16 | 632 | -0.306601 |
| 7 7 5 5 | 1 1 2 2 | 16 16 | 803 | 0.306601 |
| 6 6 1 1 | 1 1 3 3 | 7 7 | 1506 | 0.602815 |
| 7 7 1 1 | 1 1 3 3 | 7 7 | 1716 | -0.602815 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9592
Printed all single excitations greater than 0.014506
Printed all double excitations greater than 0.199473
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.9947 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 9.6153 %
Double Excitation Contribution : 90.3847 %
||T1||/||T2|| : 0.3262
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 12 | | -0.071689 |
| 5 5 | 1 2 | 26 | | 0.295779 |
+-----------------------------------------------------------------------------+
| 6 6 5 5 | 1 1 2 2 | 16 16 | 632 | 0.297448 |
| 7 7 5 5 | 1 1 2 2 | 16 16 | 803 | 0.297449 |
| 6 6 1 1 | 1 1 3 3 | 7 7 | 1506 | -0.567316 |
| 7 7 1 1 | 1 1 3 3 | 7 7 | 1716 | -0.567316 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9557
Printed all single excitations greater than 0.062017
Printed all double excitations greater than 0.190142
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.855100
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.855769 23.286651
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.855769
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.855753 23.286215
Converged root to diff. 0.000016 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -108.323189981073099
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.2862 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5274 %
Double Excitation Contribution : 99.4726 %
||T1||/||T2|| : 0.0728
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 3 3 | 13 | | 0.063744 |
| 5 5 | 4 2 | 29 | | -0.034128 |
+-----------------------------------------------------------------------------+
| 6 6 5 5 | 1 1 2 2 | 16 16 | 632 | -0.307040 |
| 7 7 5 5 | 1 1 2 2 | 16 16 | 803 | 0.307040 |
| 6 6 1 1 | 1 1 3 3 | 7 7 | 1506 | 0.602572 |
| 7 7 1 1 | 1 1 3 3 | 7 7 | 1716 | -0.602572 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9591
Printed all single excitations greater than 0.014524
Printed all double excitations greater than 0.199472
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3959
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC3 excitation energies with Omega= 1.012310
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8641337401 23.5142752111
2 0.9592067977 26.1013447083
3 1.0095682933 27.4717507147
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.314808909046747
@@ 1 2 -108.219735851489432
@@ 1 3 -108.169374355878588
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.5143 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7478 %
Double Excitation Contribution (+/-): 0.1490 % / 1.1032 %
||T1||/||T2|| : 8.8803
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 11 | | -0.466253 |
| 1 1 | 2 3 | 12 | | 0.313307 |
| 5 5 | 1 2 | 26 | | 0.805816 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | 0.034135 |
| 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | 0.034135 |
| 5 6 2 1 | 1 1 1 3 | 10 7 | (-) 1530 | -0.037433 |
| 5 7 3 1 | 1 1 1 3 | 11 7 | (-) 1750 | -0.037433 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9849
Printed all single excitations greater than 0.198744
Printed all double excitations greater than 0.022380
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.1013 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2790 %
Double Excitation Contribution (+/-): 0.3856 % / 1.3354 %
||T1||/||T2|| : 7.5569
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 11 | | 0.796385 |
| 1 1 | 2 3 | 12 | | 0.425962 |
| 2 2 | 1 1 | 16 | | 0.224207 |
| 3 3 | 1 1 | 18 | | 0.224206 |
| 5 5 | 1 2 | 26 | | 0.237202 |
+-----------------------------------------------------------------------------+
| 6 1 5 2 | 1 1 2 1 | 16 7 | (+) 623 | -0.027937 |
| 7 1 5 3 | 1 1 2 1 | 16 8 | (+) 795 | -0.027937 |
| 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | 0.026355 |
| 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | 0.026355 |
| 1 6 5 2 | 1 1 2 1 | 30 19 | (-) 1337 | -0.047359 |
| 1 7 5 3 | 1 1 2 1 | 30 22 | (-) 1340 | -0.047359 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9899
Printed all single excitations greater than 0.198272
Printed all double excitations greater than 0.026237
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.4718 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4344 %
Double Excitation Contribution (+/-): 0.8974 % / 1.6681 %
||T1||/||T2|| : 6.1626
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 11 | | 0.338948 |
| 1 1 | 2 3 | 12 | | -0.350674 |
| 2 2 | 1 1 | 16 | | -0.526038 |
| 3 3 | 1 1 | 18 | | -0.526031 |
| 5 5 | 1 2 | 26 | | 0.419861 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 3 | 19 13 | (+) 1067 | 0.034278 |
| 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | 0.045489 |
| 7 5 3 1 | 1 1 1 3 | 22 13 | (+) 1127 | 0.034278 |
| 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | 0.045489 |
| 7 6 3 2 | 1 1 1 1 | 22 19 | (+) 1133 | -0.054551 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9884
Printed all single excitations greater than 0.197418
Printed all double excitations greater than 0.032035
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.009568
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.864134 23.514272
2 0.959202 26.101218
3 1.009561 27.471565
Converged root to diff. 0.000007 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -108.169381166668799
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.5143 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7478 %
Double Excitation Contribution (+/-): 0.1490 % / 1.1032 %
||T1||/||T2|| : 8.8802
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 11 | | -0.466240 |
| 1 1 | 2 3 | 12 | | 0.313304 |
| 5 5 | 1 2 | 26 | | 0.805826 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | 0.034136 |
| 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | 0.034136 |
| 5 6 2 1 | 1 1 1 3 | 10 7 | (-) 1530 | -0.037433 |
| 5 7 3 1 | 1 1 1 3 | 11 7 | (-) 1750 | -0.037433 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9849
Printed all single excitations greater than 0.198744
Printed all double excitations greater than 0.022381
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.1012 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2789 %
Double Excitation Contribution (+/-): 0.3855 % / 1.3355 %
||T1||/||T2|| : 7.5567
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 11 | | 0.796420 |
| 1 1 | 2 3 | 12 | | 0.425930 |
| 2 2 | 1 1 | 16 | | 0.224163 |
| 3 3 | 1 1 | 18 | | 0.224162 |
| 5 5 | 1 2 | 26 | | 0.237227 |
+-----------------------------------------------------------------------------+
| 6 1 5 2 | 1 1 2 1 | 16 7 | (+) 623 | -0.027938 |
| 7 1 5 3 | 1 1 2 1 | 16 8 | (+) 795 | -0.027938 |
| 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | 0.026358 |
| 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | 0.026358 |
| 1 6 5 2 | 1 1 2 1 | 30 19 | (-) 1337 | -0.047361 |
| 1 7 5 3 | 1 1 2 1 | 30 22 | (-) 1340 | -0.047361 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9899
Printed all single excitations greater than 0.198271
Printed all double excitations greater than 0.026238
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.4716 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4346 %
Double Excitation Contribution (+/-): 0.8974 % / 1.6680 %
||T1||/||T2|| : 6.1628
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 11 | | 0.338895 |
| 1 1 | 2 3 | 12 | | -0.350721 |
| 2 2 | 1 1 | 16 | | -0.526059 |
| 3 3 | 1 1 | 18 | | -0.526052 |
| 5 5 | 1 2 | 26 | | 0.419811 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 3 | 19 13 | (+) 1067 | 0.034276 |
| 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | 0.045486 |
| 7 5 3 1 | 1 1 1 3 | 22 13 | (+) 1127 | 0.034276 |
| 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | 0.045486 |
| 7 6 3 2 | 1 1 1 1 | 22 19 | (+) 1133 | -0.054552 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9884
Printed all single excitations greater than 0.197418
Printed all double excitations greater than 0.032034
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= 0.959202
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.864173 23.515336
2 0.959208 26.101370
Converged root to diff. -0.000006 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -108.219734916883098
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.5153 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7504 %
Double Excitation Contribution (+/-): 0.1487 % / 1.1009 %
||T1||/||T2|| : 8.8897
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 11 | | -0.466191 |
| 1 1 | 2 3 | 12 | | 0.313225 |
| 5 5 | 1 2 | 26 | | 0.805905 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | 0.034067 |
| 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | 0.034067 |
| 5 6 2 1 | 1 1 1 3 | 10 7 | (-) 1530 | -0.037382 |
| 5 7 3 1 | 1 1 1 3 | 11 7 | (-) 1750 | -0.037382 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9849
Printed all single excitations greater than 0.198746
Printed all double excitations greater than 0.022357
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.1014 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2846 %
Double Excitation Contribution (+/-): 0.3842 % / 1.3312 %
||T1||/||T2|| : 7.5694
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 11 | | 0.796515 |
| 1 1 | 2 3 | 12 | | 0.425845 |
| 2 2 | 1 1 | 16 | | 0.224108 |
| 3 3 | 1 1 | 18 | | 0.224108 |
| 5 5 | 1 2 | 26 | | 0.237304 |
+-----------------------------------------------------------------------------+
| 6 1 5 2 | 1 1 2 1 | 16 7 | (+) 623 | -0.027872 |
| 7 1 5 3 | 1 1 2 1 | 16 8 | (+) 795 | -0.027872 |
| 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | 0.026257 |
| 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | 0.026257 |
| 1 6 5 2 | 1 1 2 1 | 30 19 | (-) 1337 | -0.047261 |
| 1 7 5 3 | 1 1 2 1 | 30 22 | (-) 1340 | -0.047261 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9899
Printed all single excitations greater than 0.198277
Printed all double excitations greater than 0.026194
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.864173
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.864259 23.517696
Converged root to diff. -0.000087 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -108.314683196262706
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.5177 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7586 %
Double Excitation Contribution (+/-): 0.1482 % / 1.0931 %
||T1||/||T2|| : 8.9193
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 11 | | -0.466129 |
| 1 1 | 2 3 | 12 | | 0.313200 |
| 5 5 | 1 2 | 26 | | 0.806014 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | 0.033882 |
| 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | 0.033882 |
| 5 6 2 1 | 1 1 1 3 | 10 7 | (-) 1530 | -0.037151 |
| 5 7 3 1 | 1 1 1 3 | 11 7 | (-) 1750 | -0.037151 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9849
Printed all single excitations greater than 0.198755
Printed all double excitations greater than 0.022284
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1638
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC3 excitation energies with Omega= 1.040174
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5608287640 15.2609269725
2 0.9369057745 25.4945029992
3 0.9882301951 26.8911115263
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.618113885188208
@@ 2 2 -108.242036874634692
@@ 2 3 -108.190712454077911
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.2609 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.8714 %
Double Excitation Contribution : 13.1286 %
||T1||/||T2|| : 2.5723
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 16 | | 0.922671 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.251809 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.151035 |
| 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | 0.105607 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9740
Printed all single excitations greater than 0.186410
Printed all double excitations greater than 0.072467
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.4945 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 13.8289 %
Double Excitation Contribution : 86.1711 %
||T1||/||T2|| : 0.4006
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 5 | | -0.293803 |
| 6 5 | 1 2 | 16 | | 0.219298 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | -0.576300 |
| 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | -0.651536 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9439
Printed all single excitations greater than 0.074375
Printed all double excitations greater than 0.185657
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.8911 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 81.6405 %
Double Excitation Contribution : 18.3595 %
||T1||/||T2|| : 2.1087
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 5 | | 0.897089 |
+-----------------------------------------------------------------------------+
| 5 1 2 5 | 2 3 1 2 | 11 32 | 1351 | 0.089653 |
| 5 1 2 5 | 5 3 1 2 | 14 32 | 1354 | 0.097626 |
| 8 7 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.265259 |
| 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | -0.216841 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9694
Printed all single excitations greater than 0.180710
Printed all double excitations greater than 0.085696
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= 0.988230
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.560910 15.263144
2 0.938351 25.533826
3 0.988504 26.898553
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= 0.988504
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.560910 15.263136
2 0.938344 25.533633
3 0.988503 26.898529
Converged root to diff. 0.000001 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -108.190439853208801
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.2631 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.9484 %
Double Excitation Contribution : 13.0516 %
||T1||/||T2|| : 2.5811
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 16 | | 0.923093 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.250926 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.150459 |
| 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | 0.105196 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9740
Printed all single excitations greater than 0.186492
Printed all double excitations greater than 0.072254
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.5336 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 14.2512 %
Double Excitation Contribution : 85.7488 %
||T1||/||T2|| : 0.4077
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 5 | | -0.301788 |
| 6 5 | 1 2 | 16 | | 0.217988 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | -0.575612 |
| 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | -0.648890 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9439
Printed all single excitations greater than 0.075501
Printed all double excitations greater than 0.185201
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.8985 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.0509 %
Double Excitation Contribution : 17.9491 %
||T1||/||T2|| : 2.1381
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 5 | | 0.899259 |
+-----------------------------------------------------------------------------+
| 5 1 2 5 | 2 3 1 2 | 11 32 | 1351 | 0.089706 |
| 5 1 2 5 | 5 3 1 2 | 14 32 | 1354 | 0.097583 |
| 8 7 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.256754 |
| 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | -0.219663 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9697
Printed all single excitations greater than 0.181164
Printed all double excitations greater than 0.084733
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= 0.938344
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.560988 15.265251
2 0.939685 25.570129
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= 0.939685
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.560986 15.265213
2 0.939653 25.569249
Converged root to diff. 0.000032 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -108.239290006275738
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.2652 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.0180 %
Double Excitation Contribution : 12.9820 %
||T1||/||T2|| : 2.5890
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 16 | | 0.923475 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.250128 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.149930 |
| 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | 0.104829 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9741
Printed all single excitations greater than 0.186567
Printed all double excitations greater than 0.072061
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.5692 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 14.6772 %
Double Excitation Contribution : 85.3228 %
||T1||/||T2|| : 0.4148
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 5 | | -0.309578 |
| 6 5 | 1 2 | 16 | | 0.216746 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | -0.574768 |
| 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | -0.646313 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9439
Printed all single excitations greater than 0.076622
Printed all double excitations greater than 0.184741
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.560986
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.561539 15.280252
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.561539
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.561538 15.280236
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -108.617404309764865
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.2802 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.4682 %
Double Excitation Contribution : 12.5318 %
||T1||/||T2|| : 2.6419
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 16 | | 0.925937 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.244885 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.146555 |
| 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | 0.102356 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9743
Printed all single excitations greater than 0.187049
Printed all double excitations greater than 0.070800
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3258
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.972035
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4654380197 12.6652127793
2 0.8642698828 23.5179798414
3 0.9337905315 25.4097329244
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.713504629485641
@@ 2 2 -108.314672766382046
@@ 2 3 -108.245152117657611
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.6652 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1173 %
Double Excitation Contribution (+/-): 0.2659 % / 1.6168 %
||T1||/||T2|| : 7.2192
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 16 | | 0.978943 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.041136 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | 0.038221 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.077735 |
| 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | -0.037682 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9843
Printed all single excitations greater than 0.198108
Printed all double excitations greater than 0.027442
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.5180 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.0729 %
Double Excitation Contribution (+/-): 20.1726 % / 73.7545 %
||T1||/||T2|| : 0.2543
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 5 | | 0.231366 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.564981 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | -0.434498 |
| 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | 0.591919 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9549
Printed all single excitations greater than 0.049287
Printed all double excitations greater than 0.193832
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.4097 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.3233 %
Double Excitation Contribution (+/-): 34.8691 % / 61.8075 %
||T1||/||T2|| : 0.1854
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 5 | | -0.060948 |
| 6 5 | 1 2 | 16 | | 0.164307 |
| 6 5 | 2 2 | 17 | | 0.043038 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | 0.572234 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | 0.553028 |
| 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | 0.519793 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9675
Printed all single excitations greater than 0.036460
Printed all double excitations greater than 0.196649
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= 0.933791
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.465460 12.665820
2 0.865306 23.546163
3 0.935024 25.443299
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= 0.935024
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.465462 12.665857
2 0.865275 23.545318
3 0.934985 25.442235
Converged root to diff. 0.000039 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -108.243957678505495
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.6659 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1233 %
Double Excitation Contribution (+/-): 0.2651 % / 1.6116 %
||T1||/||T2|| : 7.2308
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 16 | | 0.978976 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.041058 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | 0.038141 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.077548 |
| 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | -0.037587 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.198114
Printed all double excitations greater than 0.027399
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.5453 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.1971 %
Double Excitation Contribution (+/-): 20.0664 % / 73.7365 %
||T1||/||T2|| : 0.2570
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 5 | | 0.233982 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.564544 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | -0.433317 |
| 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | 0.592270 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9550
Printed all single excitations greater than 0.049788
Printed all double excitations greater than 0.193704
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.4422 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.3622 %
Double Excitation Contribution (+/-): 34.8658 % / 61.7720 %
||T1||/||T2|| : 0.1865
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 5 | | -0.064826 |
| 6 5 | 1 2 | 16 | | 0.163850 |
| 6 5 | 2 2 | 17 | | 0.043464 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | 0.572153 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | 0.553405 |
| 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | 0.518943 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9674
Printed all single excitations greater than 0.036673
Printed all double excitations greater than 0.196609
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= 0.865275
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.465501 12.666935
2 0.867096 23.594881
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= 0.867096
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.465503 12.666994
2 0.867052 23.593689
Converged root to diff. 0.000044 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -108.311890508242413
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.6670 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1333 %
Double Excitation Contribution (+/-): 0.2640 % / 1.6027 %
||T1||/||T2|| : 7.2506
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 16 | | 0.979034 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.040934 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | 0.038017 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.077233 |
| 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | -0.037416 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.198125
Printed all double excitations greater than 0.027325
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.5937 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.4196 %
Double Excitation Contribution (+/-): 19.8808 % / 73.6996 %
||T1||/||T2|| : 0.2619
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 5 | | 0.238609 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.563848 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | -0.431244 |
| 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | 0.592806 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9551
Printed all single excitations greater than 0.050674
Printed all double excitations greater than 0.193474
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.465503
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.465750 12.673692
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.465750
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.465750 12.673698
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 -108.713192821327937
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.6737 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1838 %
Double Excitation Contribution (+/-): 0.2578 % / 1.5584 %
||T1||/||T2|| : 7.3526
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 16 | | 0.979323 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.040245 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | 0.037309 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.075632 |
| 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | -0.036586 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9845
Printed all single excitations greater than 0.198175
Printed all double excitations greater than 0.026953
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1638
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC3 excitation energies with Omega= 1.040174
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5608287640 15.2609269725
2 0.9369057745 25.4945029992
3 0.9882301951 26.8911115263
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.618113885188222
@@ 3 2 -108.242036874634692
@@ 3 3 -108.190712454077897
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.2609 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.8714 %
Double Excitation Contribution : 13.1286 %
||T1||/||T2|| : 2.5723
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 16 | | 0.922671 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.151035 |
| 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.251809 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.105607 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9740
Printed all single excitations greater than 0.186410
Printed all double excitations greater than 0.072467
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.4945 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 13.8289 %
Double Excitation Contribution : 86.1711 %
||T1||/||T2|| : 0.4006
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 5 | | -0.293803 |
| 7 5 | 1 2 | 16 | | 0.219298 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | -0.576300 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | -0.651536 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9439
Printed all single excitations greater than 0.074375
Printed all double excitations greater than 0.185657
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.8911 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 81.6405 %
Double Excitation Contribution : 18.3595 %
||T1||/||T2|| : 2.1087
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 5 | | 0.897089 |
+-----------------------------------------------------------------------------+
| 5 1 3 5 | 1 3 1 2 | 11 32 | 1351 | 0.097626 |
| 5 1 3 5 | 4 3 1 2 | 14 32 | 1354 | 0.089653 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | -0.216841 |
| 7 5 2 2 | 3 3 1 1 | 6 12 | 1527 | 0.265259 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9694
Printed all single excitations greater than 0.180710
Printed all double excitations greater than 0.085696
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= 0.988230
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.560910 15.263144
2 0.938351 25.533826
3 0.988504 26.898553
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= 0.988504
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.560910 15.263136
2 0.938344 25.533633
3 0.988503 26.898529
Converged root to diff. 0.000001 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -108.190439853208787
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.2631 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.9484 %
Double Excitation Contribution : 13.0516 %
||T1||/||T2|| : 2.5811
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 16 | | 0.923093 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.150459 |
| 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.250926 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.105196 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9740
Printed all single excitations greater than 0.186492
Printed all double excitations greater than 0.072254
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.5336 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 14.2512 %
Double Excitation Contribution : 85.7488 %
||T1||/||T2|| : 0.4077
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 5 | | -0.301788 |
| 7 5 | 1 2 | 16 | | 0.217988 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | -0.575612 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | -0.648890 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9439
Printed all single excitations greater than 0.075501
Printed all double excitations greater than 0.185201
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.8985 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.0509 %
Double Excitation Contribution : 17.9491 %
||T1||/||T2|| : 2.1381
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 5 | | 0.899259 |
+-----------------------------------------------------------------------------+
| 5 1 3 5 | 1 3 1 2 | 11 32 | 1351 | 0.097583 |
| 5 1 3 5 | 4 3 1 2 | 14 32 | 1354 | 0.089706 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | -0.219663 |
| 7 5 2 2 | 3 3 1 1 | 6 12 | 1527 | 0.256754 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9697
Printed all single excitations greater than 0.181164
Printed all double excitations greater than 0.084733
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= 0.938344
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.560988 15.265251
2 0.939685 25.570129
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= 0.939685
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.560986 15.265213
2 0.939653 25.569249
Converged root to diff. 0.000032 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -108.239290006275738
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.2652 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.0180 %
Double Excitation Contribution : 12.9820 %
||T1||/||T2|| : 2.5890
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 16 | | 0.923475 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.149930 |
| 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.250128 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.104829 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9741
Printed all single excitations greater than 0.186567
Printed all double excitations greater than 0.072061
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.5692 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 14.6772 %
Double Excitation Contribution : 85.3228 %
||T1||/||T2|| : 0.4148
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 5 | | -0.309578 |
| 7 5 | 1 2 | 16 | | 0.216746 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | -0.574768 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | -0.646313 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9439
Printed all single excitations greater than 0.076622
Printed all double excitations greater than 0.184741
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.560986
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.561539 15.280252
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.561539
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.561538 15.280236
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -108.617404309764865
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.2802 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.4682 %
Double Excitation Contribution : 12.5318 %
||T1||/||T2|| : 2.6419
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 16 | | 0.925937 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.146555 |
| 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.244885 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.102356 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9743
Printed all single excitations greater than 0.187049
Printed all double excitations greater than 0.070800
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3258
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.972035
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4654380197 12.6652127793
2 0.8642698828 23.5179798414
3 0.9337905315 25.4097329244
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.713504629485641
@@ 3 2 -108.314672766382046
@@ 3 3 -108.245152117657611
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.6652 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1173 %
Double Excitation Contribution (+/-): 0.2659 % / 1.6168 %
||T1||/||T2|| : 7.2192
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 16 | | 0.978943 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.077735 |
| 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.041136 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | -0.038221 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | -0.037682 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9843
Printed all single excitations greater than 0.198108
Printed all double excitations greater than 0.027442
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.5180 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.0729 %
Double Excitation Contribution (+/-): 20.1726 % / 73.7545 %
||T1||/||T2|| : 0.2543
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 5 | | 0.231366 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.564981 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | 0.434498 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | 0.591919 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9549
Printed all single excitations greater than 0.049287
Printed all double excitations greater than 0.193832
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.4097 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.3233 %
Double Excitation Contribution (+/-): 34.8691 % / 61.8075 %
||T1||/||T2|| : 0.1854
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 5 | | -0.060948 |
| 7 5 | 1 2 | 16 | | 0.164307 |
| 7 5 | 2 2 | 17 | | 0.043038 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | 0.553028 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | -0.572234 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | 0.519793 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9675
Printed all single excitations greater than 0.036460
Printed all double excitations greater than 0.196649
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= 0.933791
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.465460 12.665820
2 0.865306 23.546163
3 0.935024 25.443299
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= 0.935024
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.465462 12.665857
2 0.865275 23.545318
3 0.934985 25.442235
Converged root to diff. 0.000039 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -108.243957678505495
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.6659 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1233 %
Double Excitation Contribution (+/-): 0.2651 % / 1.6116 %
||T1||/||T2|| : 7.2308
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 16 | | 0.978976 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.077548 |
| 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.041058 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | -0.038141 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | -0.037587 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.198114
Printed all double excitations greater than 0.027399
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.5453 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.1971 %
Double Excitation Contribution (+/-): 20.0664 % / 73.7365 %
||T1||/||T2|| : 0.2570
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 5 | | 0.233982 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.564544 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | 0.433317 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | 0.592270 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9550
Printed all single excitations greater than 0.049788
Printed all double excitations greater than 0.193704
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.4422 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.3622 %
Double Excitation Contribution (+/-): 34.8658 % / 61.7720 %
||T1||/||T2|| : 0.1865
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 5 | | -0.064826 |
| 7 5 | 1 2 | 16 | | 0.163850 |
| 7 5 | 2 2 | 17 | | 0.043464 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | 0.553405 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | -0.572153 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | 0.518943 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9674
Printed all single excitations greater than 0.036673
Printed all double excitations greater than 0.196609
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= 0.865275
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.465501 12.666935
2 0.867096 23.594881
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= 0.867096
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.465503 12.666994
2 0.867052 23.593689
Converged root to diff. 0.000044 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -108.311890508242413
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.6670 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1333 %
Double Excitation Contribution (+/-): 0.2640 % / 1.6027 %
||T1||/||T2|| : 7.2506
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 16 | | 0.979034 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.077233 |
| 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.040934 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | -0.038017 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | -0.037416 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.198125
Printed all double excitations greater than 0.027325
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.5937 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.4196 %
Double Excitation Contribution (+/-): 19.8808 % / 73.6996 %
||T1||/||T2|| : 0.2619
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 5 | | 0.238609 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.563848 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | 0.431244 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | 0.592806 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9551
Printed all single excitations greater than 0.050674
Printed all double excitations greater than 0.193474
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.465503
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.465750 12.673692
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.465750
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.465750 12.673698
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 -108.713192821327937
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.6737 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1838 %
Double Excitation Contribution (+/-): 0.2578 % / 1.5584 %
||T1||/||T2|| : 7.3526
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 16 | | 0.979323 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.075632 |
| 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.040245 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | -0.037309 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | -0.036586 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9845
Printed all single excitations greater than 0.198175
Printed all double excitations greater than 0.026953
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1386
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC3 excitation energies with Omega= 1.068158
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8500839862 23.1319619581
2 1.0502106099 28.5776844078
3 1.0594809608 28.8299434884
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.328858663003246
@@ 4 2 -108.128732039246913
@@ 4 3 -108.119461688328570
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.1320 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2695 %
Double Excitation Contribution : 99.7305 %
||T1||/||T2|| : 0.0520
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 3 | | -0.045689 |
| 8 5 | 1 2 | 9 | | 0.024191 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 2 2 | 16 16 | 286 | -0.437630 |
| 7 6 1 1 | 1 1 3 3 | 7 7 | 730 | 0.873510 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9784
Printed all single excitations greater than 0.010382
Printed all double excitations greater than 0.199730
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 28.5777 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 72.5409 %
Double Excitation Contribution : 27.4591 %
||T1||/||T2|| : 1.6254
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.601360 |
| 3 2 | 1 1 | 4 | | 0.601360 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 2 2 | 16 16 | 286 | -0.133034 |
| 8 5 1 1 | 1 6 3 2 | 3 12 | 1127 | 0.208249 |
| 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | 0.222287 |
| 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | 0.208249 |
| 7 6 2 2 | 3 3 1 1 | 6 21 | 1229 | 0.222287 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9626
Printed all single excitations greater than 0.170342
Printed all double excitations greater than 0.104803
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.8299 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.9488 %
Double Excitation Contribution : 16.0512 %
||T1||/||T2|| : 2.2869
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.647475 |
| 3 2 | 1 1 | 4 | | -0.647475 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 6 3 2 | 3 12 | 1127 | -0.159331 |
| 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | -0.159331 |
| 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | 0.159331 |
| 7 6 2 2 | 3 3 1 1 | 6 21 | 1229 | 0.159331 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9695
Printed all single excitations greater than 0.183247
Printed all double excitations greater than 0.080128
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.059481
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.850332 23.138723
2 1.050263 28.579104
3 1.059518 28.830947
Converged root to diff. -0.000037 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -108.119424809870395
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.1387 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2697 %
Double Excitation Contribution : 99.7303 %
||T1||/||T2|| : 0.0520
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 3 | | -0.045705 |
| 8 5 | 1 2 | 9 | | 0.024208 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 2 2 | 16 16 | 286 | -0.437884 |
| 7 6 1 1 | 1 1 3 3 | 7 7 | 730 | 0.873379 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9784
Printed all single excitations greater than 0.010387
Printed all double excitations greater than 0.199730
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 28.5791 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 72.6686 %
Double Excitation Contribution : 27.3314 %
||T1||/||T2|| : 1.6306
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.601893 |
| 3 2 | 1 1 | 4 | | 0.601893 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 2 2 | 16 16 | 286 | -0.132035 |
| 8 5 1 1 | 1 6 3 2 | 3 12 | 1127 | 0.208206 |
| 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | 0.221274 |
| 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | 0.208206 |
| 7 6 2 2 | 3 3 1 1 | 6 21 | 1229 | 0.221274 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9626
Printed all single excitations greater than 0.170492
Printed all double excitations greater than 0.104559
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.8309 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.9974 %
Double Excitation Contribution : 16.0026 %
||T1||/||T2|| : 2.2911
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.647664 |
| 3 2 | 1 1 | 4 | | -0.647664 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 6 3 2 | 3 12 | 1127 | -0.158981 |
| 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | -0.158981 |
| 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | 0.158981 |
| 7 6 2 2 | 3 3 1 1 | 6 21 | 1229 | 0.158981 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9696
Printed all single excitations greater than 0.183300
Printed all double excitations greater than 0.080006
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.050263
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.850595 23.145858
2 1.050316 28.580551
Converged root to diff. -0.000053 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -108.128626679825146
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.1459 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2700 %
Double Excitation Contribution : 99.7300 %
||T1||/||T2|| : 0.0520
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 3 | | -0.045721 |
| 8 5 | 1 2 | 9 | | 0.024233 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 2 2 | 16 16 | 286 | -0.438184 |
| 7 6 1 1 | 1 1 3 3 | 7 7 | 730 | 0.873225 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9784
Printed all single excitations greater than 0.010392
Printed all double excitations greater than 0.199730
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 28.5806 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 72.7988 %
Double Excitation Contribution : 27.2012 %
||T1||/||T2|| : 1.6359
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.602436 |
| 3 2 | 1 1 | 4 | | 0.602436 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 2 2 | 16 16 | 286 | -0.130938 |
| 8 5 1 1 | 1 6 3 2 | 3 12 | 1127 | 0.208259 |
| 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | 0.220179 |
| 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | 0.208259 |
| 7 6 2 2 | 3 3 1 1 | 6 21 | 1229 | 0.220179 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9627
Printed all single excitations greater than 0.170644
Printed all double excitations greater than 0.104310
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.850595
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.855880 23.289667
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.855880
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.855748 23.286100
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.855748
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.855752 23.286188
Converged root to diff. -0.000003 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -108.323190950596626
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.2862 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2751 %
Double Excitation Contribution : 99.7249 %
||T1||/||T2|| : 0.0525
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 3 | | -0.046035 |
| 8 5 | 1 2 | 9 | | 0.024649 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 2 2 | 16 16 | 286 | -0.443582 |
| 7 6 1 1 | 1 1 3 3 | 7 7 | 730 | 0.870427 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9783
Printed all single excitations greater than 0.010490
Printed all double excitations greater than 0.199725
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2763
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC3 excitation energies with Omega= 1.048400
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8183054101 22.2672229164
2 0.9469317581 25.7673238906
3 0.9941988915 27.0535280164
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.360637239021301
@@ 4 2 -108.232010891050564
@@ 4 3 -108.184743757709427
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.2672 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0024 %
Double Excitation Contribution (+/-): 0.5775 % / 99.4201 %
||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 | 6 | | 0.003350 |
| 3 2 | 1 1 | 4 | | -0.003350 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 2 2 | 16 16 | (-) 286 | -0.431026 |
| 7 6 1 1 | 1 1 3 3 | 7 7 | (-) 730 | 0.872714 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9734
Printed all single excitations greater than 0.000980
Printed all double excitations greater than 0.199998
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.7673 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.5692 %
Double Excitation Contribution (+/-): 0.0825 % / 97.3483 %
||T1||/||T2|| : 0.1624
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.112258 |
| 3 2 | 1 1 | 4 | | 0.112258 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | -0.501085 |
| 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | 0.448998 |
| 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | -0.501085 |
| 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | 0.448998 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9647
Printed all single excitations greater than 0.032057
Printed all double excitations greater than 0.197414
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.0535 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 8.3151 %
Double Excitation Contribution (+/-): 0.3087 % / 91.3763 %
||T1||/||T2|| : 0.3012
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | -0.202281 |
| 3 2 | 1 1 | 4 | | 0.202281 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 2 2 | 16 16 | (-) 286 | -0.217567 |
| 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | -0.471332 |
| 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | 0.421392 |
| 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | 0.471332 |
| 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | -0.421392 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9636
Printed all single excitations greater than 0.057672
Printed all double excitations greater than 0.191505
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= 0.994199
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.819875 22.309936
2 0.948086 25.798732
3 0.995707 27.094577
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= 0.995707
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.819832 22.308769
2 0.948055 25.797890
3 0.995670 27.093547
Converged root to diff. 0.000038 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -108.183273093166704
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.3088 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0023 %
Double Excitation Contribution (+/-): 0.5782 % / 99.4195 %
||T1||/||T2|| : 0.0048
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.003276 |
| 3 2 | 1 1 | 4 | | -0.003276 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 2 2 | 16 16 | (-) 286 | -0.432644 |
| 7 6 1 1 | 1 1 3 3 | 7 7 | (-) 730 | 0.871921 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9734
Printed all single excitations greater than 0.000960
Printed all double excitations greater than 0.199998
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.7979 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.6357 %
Double Excitation Contribution (+/-): 0.0825 % / 97.2818 %
||T1||/||T2|| : 0.1645
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.113728 |
| 3 2 | 1 1 | 4 | | 0.113728 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | -0.500838 |
| 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | 0.448825 |
| 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | -0.500838 |
| 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | 0.448825 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9646
Printed all single excitations greater than 0.032470
Printed all double excitations greater than 0.197347
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.0935 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 8.7335 %
Double Excitation Contribution (+/-): 0.3060 % / 90.9605 %
||T1||/||T2|| : 0.3093
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | -0.207353 |
| 3 2 | 1 1 | 4 | | 0.207353 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 2 2 | 16 16 | (-) 286 | -0.212422 |
| 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | -0.471895 |
| 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | 0.419679 |
| 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | 0.471895 |
| 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | -0.419679 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9637
Printed all single excitations greater than 0.059105
Printed all double excitations greater than 0.191067
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= 0.948055
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.821165 22.345026
2 0.949041 25.824711
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= 0.949041
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.821137 22.344287
2 0.949021 25.824175
Converged root to diff. 0.000020 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -108.229921633914699
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.3443 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0022 %
Double Excitation Contribution (+/-): 0.5786 % / 99.4192 %
||T1||/||T2|| : 0.0047
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.003204 |
| 3 2 | 1 1 | 4 | | -0.003204 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 2 2 | 16 16 | (-) 286 | -0.433974 |
| 7 6 1 1 | 1 1 3 3 | 7 7 | (-) 730 | 0.871271 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9734
Printed all single excitations greater than 0.000940
Printed all double excitations greater than 0.199998
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.8242 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.6944 %
Double Excitation Contribution (+/-): 0.0826 % / 97.2230 %
||T1||/||T2|| : 0.1664
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 | 6 | | 0.115008 |
| 3 2 | 1 1 | 4 | | 0.115008 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | -0.500668 |
| 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | 0.448623 |
| 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | -0.500668 |
| 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | 0.448623 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9645
Printed all single excitations greater than 0.032829
Printed all double excitations greater than 0.197287
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.821137
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.824510 22.436055
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.824510
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.824424 22.433731
Converged root to diff. 0.000085 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -108.354518182296616
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.4337 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0020 %
Double Excitation Contribution (+/-): 0.5799 % / 99.4181 %
||T1||/||T2|| : 0.0045
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.003053 |
| 3 2 | 1 1 | 4 | | -0.003053 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 2 2 | 16 16 | (-) 286 | -0.437216 |
| 7 6 1 1 | 1 1 3 3 | 7 7 | (-) 730 | 0.869666 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9734
Printed all single excitations greater than 0.000900
Printed all double excitations greater than 0.199998
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1907
Converging for 3 roots.
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.859889
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5151741575 14.0186019361
2 0.7142188148 19.4348825795
3 0.8578011389 23.3419563659
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -108.663768491612785
@@ 5 2 -108.464723834363369
@@ 5 3 -108.321141510279972
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.0186 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4280 %
Double Excitation Contribution : 3.5720 %
||T1||/||T2|| : 5.1957
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 19 | | 0.688849 |
| 7 3 | 1 1 | 22 | | -0.688849 |
+-----------------------------------------------------------------------------+
| 5 2 2 1 | 1 2 1 2 | 10 4 | 1124 | 0.041427 |
| 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | 0.078821 |
| 8 3 2 1 | 1 2 1 2 | 10 4 | 1484 | -0.041427 |
| 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | -0.078821 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9823
Printed all single excitations greater than 0.196396
Printed all double excitations greater than 0.037799
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.4349 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4074 %
Double Excitation Contribution : 3.5926 %
||T1||/||T2|| : 5.1803
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 19 | | 0.673220 |
| 7 3 | 1 1 | 22 | | 0.673220 |
+-----------------------------------------------------------------------------+
| 5 2 2 1 | 1 2 1 2 | 10 4 | 1124 | 0.043779 |
| 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | 0.073357 |
| 8 3 2 1 | 1 2 1 2 | 10 4 | 1484 | 0.043779 |
| 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | 0.073357 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9597
Printed all single excitations greater than 0.196375
Printed all double excitations greater than 0.037908
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.3420 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2506 %
Double Excitation Contribution : 6.7494 %
||T1||/||T2|| : 3.7170
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 13 | | 0.954413 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 3 2 2 3 | 9 12 | 383 | 0.057164 |
| 5 1 1 1 | 4 2 2 3 | 10 12 | 384 | -0.076084 |
| 7 1 3 1 | 3 2 1 3 | 24 12 | 398 | -0.060805 |
| 5 3 1 3 | 6 1 1 1 | 6 18 | 584 | 0.098310 |
| 1 5 5 5 | 2 1 2 1 | 31 20 | 677 | 0.098310 |
| 2 1 5 2 | 2 3 1 1 | 18 9 | 1232 | 0.054231 |
| 5 1 3 3 | 6 3 1 1 | 16 10 | 1610 | 0.054231 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9741
Printed all single excitations greater than 0.193133
Printed all double excitations greater than 0.051959
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= 0.857801
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.515182 14.018807
2 0.714233 19.435277
3 0.857801 23.341946
Converged root to diff. 0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -108.321141891964942
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.0188 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4280 %
Double Excitation Contribution : 3.5720 %
||T1||/||T2|| : 5.1957
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 19 | | 0.688849 |
| 7 3 | 1 1 | 22 | | -0.688849 |
+-----------------------------------------------------------------------------+
| 5 2 2 1 | 1 2 1 2 | 10 4 | 1124 | 0.041427 |
| 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | 0.078821 |
| 8 3 2 1 | 1 2 1 2 | 10 4 | 1484 | -0.041427 |
| 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | -0.078821 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9823
Printed all single excitations greater than 0.196396
Printed all double excitations greater than 0.037799
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.4353 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4074 %
Double Excitation Contribution : 3.5926 %
||T1||/||T2|| : 5.1803
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 19 | | 0.673220 |
| 7 3 | 1 1 | 22 | | 0.673220 |
+-----------------------------------------------------------------------------+
| 5 2 2 1 | 1 2 1 2 | 10 4 | 1124 | 0.043778 |
| 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | 0.073357 |
| 8 3 2 1 | 1 2 1 2 | 10 4 | 1484 | 0.043778 |
| 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | 0.073357 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9597
Printed all single excitations greater than 0.196375
Printed all double excitations greater than 0.037908
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.3419 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2506 %
Double Excitation Contribution : 6.7494 %
||T1||/||T2|| : 3.7170
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 13 | | 0.954412 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 3 2 2 3 | 9 12 | 383 | 0.057164 |
| 5 1 1 1 | 4 2 2 3 | 10 12 | 384 | -0.076084 |
| 7 1 3 1 | 3 2 1 3 | 24 12 | 398 | -0.060805 |
| 5 3 1 3 | 6 1 1 1 | 6 18 | 584 | 0.098310 |
| 1 5 5 5 | 2 1 2 1 | 31 20 | 677 | 0.098310 |
| 2 1 5 2 | 2 3 1 1 | 18 9 | 1232 | 0.054231 |
| 5 1 3 3 | 6 3 1 1 | 16 10 | 1610 | 0.054231 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9741
Printed all single excitations greater than 0.193133
Printed all double excitations greater than 0.051959
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= 0.714233
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.515690 14.032632
2 0.715220 19.462134
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= 0.715220
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.515687 14.032545
2 0.715214 19.461969
Converged root to diff. 0.000006 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -108.463728435166374
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.0325 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4564 %
Double Excitation Contribution : 3.5436 %
||T1||/||T2|| : 5.2173
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 19 | | 0.688939 |
| 7 3 | 1 1 | 22 | | -0.688939 |
+-----------------------------------------------------------------------------+
| 5 2 2 1 | 1 2 1 2 | 10 4 | 1124 | 0.041317 |
| 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | 0.078056 |
| 8 3 2 1 | 1 2 1 2 | 10 4 | 1484 | -0.041317 |
| 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | -0.078056 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9823
Printed all single excitations greater than 0.196424
Printed all double excitations greater than 0.037649
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.4620 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4343 %
Double Excitation Contribution : 3.5657 %
||T1||/||T2|| : 5.2004
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 19 | | 0.673191 |
| 7 3 | 1 1 | 22 | | 0.673191 |
+-----------------------------------------------------------------------------+
| 5 2 2 1 | 1 2 1 2 | 10 4 | 1124 | 0.043693 |
| 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | 0.072616 |
| 8 3 2 1 | 1 2 1 2 | 10 4 | 1484 | 0.043693 |
| 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | 0.072616 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9596
Printed all single excitations greater than 0.196402
Printed all double excitations greater than 0.037766
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.515687
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.516311 14.049540
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.516311
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.516309 14.049492
Converged root to diff. 0.000002 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -108.662633320428441
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.0495 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4901 %
Double Excitation Contribution : 3.5099 %
||T1||/||T2|| : 5.2432
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 19 | | 0.689048 |
| 7 3 | 1 1 | 22 | | -0.689048 |
+-----------------------------------------------------------------------------+
| 5 2 2 1 | 1 2 1 2 | 10 4 | 1124 | 0.041189 |
| 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | 0.077147 |
| 8 3 2 1 | 1 2 1 2 | 10 4 | 1484 | -0.041189 |
| 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | -0.077147 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9823
Printed all single excitations greater than 0.196459
Printed all double excitations greater than 0.037469
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3780
Converging for 3 roots.
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.805218
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4176824400 11.3657173522
2 0.4641266701 12.6295291425
3 0.8019253328 21.8214983386
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -108.761260209177181
@@ 5 2 -108.714815979051025
@@ 5 3 -108.377017316360210
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.3657 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4798 %
Double Excitation Contribution (+/-): 0.1279 % / 0.3922 %
||T1||/||T2|| : 13.8292
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 19 | | 0.692699 |
| 7 3 | 1 1 | 22 | | 0.692699 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 2 2 3 3 | 14 12 | (-) 388 | -0.003257 |
| 5 1 1 1 | 4 2 3 3 | 16 12 | (-) 390 | -0.003257 |
| 5 1 1 1 | 5 3 2 3 | 11 13 | (-) 419 | 0.004049 |
| 5 1 1 1 | 6 3 2 3 | 12 13 | (-) 420 | -0.004612 |
| 5 1 1 1 | 1 3 3 3 | 13 13 | (-) 421 | 0.004049 |
| 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 422 | -0.004612 |
| 1 1 5 1 | 2 3 1 2 | 26 8 | (-) 264 | -0.003411 |
| 1 1 5 1 | 4 3 1 2 | 28 8 | (-) 266 | -0.003411 |
| 6 2 2 2 | 2 2 1 1 | 20 17 | (+) 564 | -0.004263 |
| 7 2 3 2 | 1 2 1 1 | 22 17 | (+) 566 | 0.003766 |
| 1 2 5 2 | 1 2 1 1 | 25 17 | (+) 569 | 0.003684 |
| 1 2 5 2 | 1 2 1 1 | 25 17 | (-) 569 | -0.006585 |
| 1 2 5 2 | 1 2 2 1 | 30 17 | (-) 574 | 0.011739 |
| 1 2 5 2 | 3 2 2 1 | 32 17 | (-) 576 | 0.009287 |
| 5 3 1 3 | 6 1 1 1 | 6 18 | (-) 584 | 0.003129 |
| 5 3 1 3 | 2 1 2 1 | 8 18 | (-) 586 | 0.003435 |
| 5 3 1 3 | 3 2 1 1 | 3 19 | (-) 615 | -0.006827 |
| 5 3 1 3 | 4 2 1 1 | 4 19 | (-) 616 | 0.004407 |
| 7 3 3 3 | 1 1 1 1 | 22 18 | (+) 600 | -0.003384 |
| 7 3 3 3 | 1 1 1 1 | 22 18 | (-) 600 | 0.003839 |
| 7 3 3 3 | 2 1 1 1 | 23 18 | (+) 601 | 0.005442 |
| 7 3 3 3 | 2 1 1 1 | 23 18 | (-) 601 | -0.008324 |
| 1 3 5 3 | 4 1 1 1 | 28 18 | (-) 606 | -0.003107 |
| 5 5 1 5 | 5 1 2 1 | 11 20 | (+) 657 | -0.004263 |
| 5 5 1 5 | 1 1 3 1 | 13 20 | (+) 659 | -0.003766 |
| 5 5 1 5 | 4 1 3 1 | 16 20 | (+) 662 | 0.003684 |
| 5 5 1 5 | 4 1 3 1 | 16 20 | (-) 662 | -0.006585 |
| 5 5 1 5 | 1 2 3 1 | 13 21 | (+) 693 | -0.003384 |
| 5 5 1 5 | 1 2 3 1 | 13 21 | (-) 693 | 0.003839 |
| 5 5 1 5 | 2 2 3 1 | 14 21 | (+) 694 | 0.005442 |
| 5 5 1 5 | 2 2 3 1 | 14 21 | (-) 694 | -0.008324 |
| 5 5 1 5 | 6 2 3 1 | 18 21 | (+) 698 | 0.010253 |
| 6 5 2 5 | 3 1 1 1 | 21 20 | (-) 667 | 0.009287 |
| 6 5 2 5 | 1 2 1 1 | 19 21 | (+) 699 | -0.003857 |
| 6 5 2 5 | 3 2 1 1 | 21 21 | (-) 701 | -0.003107 |
| 7 5 3 5 | 1 1 1 1 | 22 20 | (+) 668 | -0.009811 |
| 7 5 3 5 | 2 1 1 1 | 23 20 | (-) 669 | 0.011739 |
| 1 5 5 5 | 2 1 2 1 | 31 20 | (-) 677 | 0.003129 |
| 1 5 5 5 | 4 1 2 1 | 33 20 | (-) 679 | 0.003435 |
| 1 5 5 5 | 4 2 1 1 | 28 21 | (-) 708 | -0.006827 |
| 1 5 5 5 | 5 2 1 1 | 29 21 | (-) 709 | 0.004407 |
| 1 5 5 5 | 4 3 1 2 | 28 28 | (-) 946 | -0.004947 |
| 1 5 5 5 | 5 3 1 2 | 29 28 | (-) 947 | 0.004705 |
| 1 5 5 5 | 1 3 2 2 | 30 28 | (-) 948 | -0.004947 |
| 1 5 5 5 | 2 3 2 2 | 31 28 | (-) 949 | 0.004705 |
| 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 1115 | -0.003360 |
| 6 2 1 1 | 3 2 1 2 | 3 4 | (-) 1117 | 0.011154 |
| 6 2 1 1 | 1 2 2 2 | 4 4 | (-) 1118 | -0.003309 |
| 6 2 1 1 | 3 2 2 2 | 6 4 | (-) 1120 | -0.011154 |
| 6 2 1 1 | 1 1 1 3 | 1 5 | (-) 1135 | 0.002999 |
| 6 2 1 1 | 1 1 2 3 | 4 5 | (-) 1138 | -0.002999 |
| 5 2 2 1 | 1 2 1 2 | 10 4 | (-) 1124 | -0.006149 |
| 5 2 2 1 | 2 2 1 2 | 11 4 | (-) 1125 | -0.003789 |
| 5 2 2 1 | 3 2 1 3 | 12 6 | (+) 1166 | -0.003290 |
| 5 2 2 1 | 5 2 1 3 | 14 6 | (-) 1168 | -0.004084 |
| 5 2 2 1 | 6 2 1 3 | 15 6 | (-) 1169 | -0.004572 |
| 8 2 3 1 | 1 2 1 3 | 16 6 | (-) 1170 | 0.003068 |
| 2 2 5 1 | 1 1 1 2 | 17 3 | (-) 1111 | 0.004561 |
| 2 2 5 1 | 2 1 1 2 | 18 3 | (-) 1112 | 0.004649 |
| 2 2 5 1 | 1 1 2 2 | 19 3 | (-) 1113 | -0.003503 |
| 2 2 5 1 | 2 1 2 2 | 20 3 | (-) 1114 | -0.004968 |
| 2 2 5 1 | 1 2 1 3 | 17 6 | (-) 1171 | 0.007669 |
| 2 2 5 1 | 2 2 1 3 | 18 6 | (-) 1172 | -0.003105 |
| 2 2 5 1 | 2 2 2 3 | 20 6 | (-) 1174 | -0.007669 |
| 6 1 1 2 | 3 4 2 1 | 6 10 | (+) 1240 | 0.005130 |
| 6 1 1 2 | 2 5 1 1 | 2 11 | (+) 1256 | -0.003162 |
| 6 1 1 2 | 1 5 2 1 | 4 11 | (+) 1258 | 0.003271 |
| 5 1 2 2 | 5 1 1 1 | 14 7 | (-) 1188 | 0.003140 |
| 5 1 2 2 | 5 5 1 1 | 14 11 | (-) 1268 | -0.006516 |
| 8 1 3 2 | 1 4 1 1 | 16 10 | (+) 1250 | 0.003876 |
| 8 1 3 2 | 1 4 1 1 | 16 10 | (-) 1250 | -0.004896 |
| 2 1 5 2 | 2 3 1 1 | 18 9 | (+) 1232 | 0.003812 |
| 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | -0.011513 |
| 2 1 5 2 | 1 3 2 1 | 19 9 | (+) 1233 | -0.003773 |
| 2 1 5 2 | 1 3 2 1 | 19 9 | (-) 1233 | -0.004729 |
| 2 1 5 2 | 1 4 1 1 | 17 10 | (+) 1251 | 0.003740 |
| 6 4 1 3 | 2 1 1 1 | 2 12 | (-) 1276 | -0.003078 |
| 5 4 2 3 | 3 1 1 1 | 12 12 | (-) 1286 | -0.010634 |
| 6 6 1 5 | 3 3 2 1 | 6 15 | (-) 1340 | 0.010634 |
| 5 6 2 5 | 1 3 1 2 | 10 18 | (+) 1404 | -0.002980 |
| 8 6 3 5 | 1 2 1 1 | 16 14 | (-) 1330 | 0.003078 |
| 2 6 5 5 | 1 2 2 1 | 19 14 | (+) 1333 | 0.007926 |
| 2 6 5 5 | 2 3 1 2 | 18 18 | (-) 1412 | 0.005265 |
| 7 3 1 1 | 1 2 1 2 | 1 4 | (-) 1475 | -0.011154 |
| 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 1476 | -0.003360 |
| 7 3 1 1 | 1 2 2 2 | 4 4 | (-) 1478 | -0.011154 |
| 7 3 1 1 | 2 2 2 2 | 5 4 | (-) 1479 | -0.003309 |
| 7 3 1 1 | 2 1 1 3 | 2 5 | (-) 1496 | -0.002999 |
| 8 3 2 1 | 1 2 1 2 | 10 4 | (-) 1484 | -0.006149 |
| 5 3 3 1 | 1 2 1 2 | 11 4 | (-) 1485 | -0.003789 |
| 5 3 3 1 | 2 2 1 3 | 12 6 | (+) 1526 | -0.003290 |
| 5 3 3 1 | 4 2 1 3 | 14 6 | (-) 1528 | -0.004084 |
| 5 3 3 1 | 5 2 1 3 | 15 6 | (-) 1529 | -0.007669 |
| 5 3 3 1 | 6 2 1 3 | 16 6 | (-) 1530 | -0.004572 |
| 3 3 5 1 | 1 1 1 2 | 17 3 | (-) 1471 | 0.004561 |
| 3 3 5 1 | 2 1 1 2 | 18 3 | (-) 1472 | 0.004649 |
| 3 3 5 1 | 1 1 2 2 | 19 3 | (-) 1473 | -0.003503 |
| 3 3 5 1 | 2 1 2 2 | 20 3 | (-) 1474 | -0.004968 |
| 3 3 5 1 | 1 2 2 2 | 19 4 | (-) 1493 | -0.002999 |
| 3 3 5 1 | 1 2 1 3 | 17 6 | (-) 1531 | 0.003068 |
| 3 3 5 1 | 2 2 1 3 | 18 6 | (-) 1532 | -0.007669 |
| 3 3 5 1 | 1 2 2 3 | 19 6 | (-) 1533 | -0.003105 |
| 5 4 3 2 | 5 1 1 1 | 15 7 | (-) 1549 | 0.003140 |
| 7 1 1 3 | 2 2 3 1 | 8 9 | (-) 1582 | 0.003078 |
| 7 1 1 3 | 1 4 2 1 | 4 11 | (+) 1618 | 0.005130 |
| 7 1 1 3 | 2 5 1 1 | 2 12 | (+) 1636 | 0.003271 |
| 5 1 3 3 | 6 3 1 1 | 16 10 | (+) 1610 | 0.003812 |
| 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | -0.011513 |
| 5 1 3 3 | 4 4 1 1 | 14 11 | (+) 1628 | 0.003876 |
| 5 1 3 3 | 4 4 1 1 | 14 11 | (-) 1628 | -0.004896 |
| 5 1 3 3 | 5 4 1 1 | 15 11 | (+) 1629 | 0.003740 |
| 5 1 3 3 | 2 5 1 1 | 12 12 | (-) 1646 | -0.006516 |
| 3 1 5 3 | 2 2 1 1 | 18 9 | (-) 1592 | 0.010634 |
| 3 1 5 3 | 1 3 1 1 | 17 10 | (+) 1611 | -0.003773 |
| 3 1 5 3 | 1 3 1 1 | 17 10 | (-) 1611 | -0.004729 |
| 3 1 5 3 | 2 4 2 1 | 20 11 | (+) 1634 | -0.003162 |
| 3 1 5 3 | 2 5 2 1 | 20 12 | (-) 1654 | 0.003078 |
| 7 7 1 5 | 1 1 1 1 | 1 13 | (+) 1655 | -0.007926 |
| 8 7 2 5 | 1 1 1 1 | 10 13 | (-) 1664 | 0.010634 |
| 5 7 3 5 | 1 3 1 2 | 11 18 | (+) 1765 | -0.002980 |
| 3 7 5 5 | 2 3 1 2 | 18 18 | (-) 1772 | 0.005265 |
| 6 4 3 1 | 1 1 1 3 | 7 3 | (+) 1803 | -0.003766 |
| 8 2 1 3 | 1 1 1 1 | 1 6 | (+) 1830 | -0.003766 |
| 8 2 1 3 | 1 2 1 1 | 1 7 | (+) 1841 | -0.010253 |
| 8 2 1 3 | 1 2 2 1 | 2 7 | (+) 1842 | 0.003857 |
| 7 2 2 3 | 1 1 1 1 | 4 6 | (+) 1833 | 0.009811 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9818
Printed all single excitations greater than 0.199479
Printed all double excitations greater than 0.002885
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.6295 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4549 %
Double Excitation Contribution (+/-): 0.0958 % / 0.4493 %
||T1||/||T2|| : 13.5078
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 19 | | 0.695709 |
| 7 3 | 1 1 | 22 | | -0.695709 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 2 2 3 3 | 14 12 | (-) 388 | -0.003104 |
| 5 1 1 1 | 4 2 3 3 | 16 12 | (-) 390 | 0.003104 |
| 5 1 1 1 | 5 3 2 3 | 11 13 | (-) 419 | 0.003964 |
| 5 1 1 1 | 6 3 2 3 | 12 13 | (-) 420 | -0.004620 |
| 5 1 1 1 | 1 3 3 3 | 13 13 | (-) 421 | -0.003964 |
| 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 422 | 0.004620 |
| 1 1 5 1 | 2 3 1 2 | 26 8 | (-) 264 | -0.003486 |
| 1 1 5 1 | 4 3 1 2 | 28 8 | (-) 266 | 0.003486 |
| 6 2 2 2 | 2 2 1 1 | 20 17 | (+) 564 | -0.004534 |
| 7 2 3 2 | 1 2 1 1 | 22 17 | (+) 566 | 0.003940 |
| 1 2 5 2 | 1 2 1 1 | 25 17 | (+) 569 | 0.003825 |
| 1 2 5 2 | 1 2 1 1 | 25 17 | (-) 569 | -0.007433 |
| 1 2 5 2 | 1 2 2 1 | 30 17 | (-) 574 | 0.011670 |
| 1 2 5 2 | 4 2 2 1 | 33 17 | (-) 577 | 0.012695 |
| 5 3 1 3 | 6 1 1 1 | 6 18 | (-) 584 | 0.004788 |
| 5 3 1 3 | 2 1 2 1 | 8 18 | (-) 586 | 0.003782 |
| 5 3 1 3 | 3 2 1 1 | 3 19 | (-) 615 | -0.006360 |
| 5 3 1 3 | 4 2 1 1 | 4 19 | (-) 616 | 0.004717 |
| 7 3 3 3 | 1 1 1 1 | 22 18 | (+) 600 | -0.003603 |
| 7 3 3 3 | 1 1 1 1 | 22 18 | (-) 600 | 0.003598 |
| 7 3 3 3 | 2 1 1 1 | 23 18 | (+) 601 | 0.005266 |
| 7 3 3 3 | 2 1 1 1 | 23 18 | (-) 601 | -0.008216 |
| 1 3 5 3 | 4 1 1 1 | 28 18 | (-) 606 | -0.003015 |
| 1 3 5 3 | 5 1 1 1 | 29 18 | (-) 607 | -0.013285 |
| 1 3 5 3 | 1 1 2 1 | 30 18 | (-) 608 | 0.004763 |
| 1 3 5 3 | 2 2 1 1 | 26 19 | (-) 638 | 0.003332 |
| 5 5 1 5 | 5 1 2 1 | 11 20 | (+) 657 | 0.004534 |
| 5 5 1 5 | 1 1 3 1 | 13 20 | (+) 659 | 0.003940 |
| 5 5 1 5 | 4 1 3 1 | 16 20 | (+) 662 | -0.003825 |
| 5 5 1 5 | 4 1 3 1 | 16 20 | (-) 662 | 0.007433 |
| 5 5 1 5 | 1 2 3 1 | 13 21 | (+) 693 | 0.003603 |
| 5 5 1 5 | 1 2 3 1 | 13 21 | (-) 693 | -0.003598 |
| 5 5 1 5 | 2 2 3 1 | 14 21 | (+) 694 | -0.005266 |
| 5 5 1 5 | 2 2 3 1 | 14 21 | (-) 694 | 0.008216 |
| 5 5 1 5 | 6 2 3 1 | 18 21 | (+) 698 | -0.003470 |
| 5 5 1 5 | 6 2 3 1 | 18 21 | (-) 698 | 0.013285 |
| 5 5 1 5 | 3 3 3 1 | 15 22 | (-) 729 | -0.003332 |
| 6 5 2 5 | 3 1 1 1 | 21 20 | (+) 667 | 0.007359 |
| 6 5 2 5 | 1 2 1 1 | 19 21 | (+) 699 | -0.002988 |
| 6 5 2 5 | 1 2 1 1 | 19 21 | (-) 699 | -0.004763 |
| 6 5 2 5 | 3 2 1 1 | 21 21 | (-) 701 | 0.003015 |
| 7 5 3 5 | 1 1 1 1 | 22 20 | (+) 668 | -0.004147 |
| 7 5 3 5 | 1 1 1 1 | 22 20 | (-) 668 | -0.012695 |
| 7 5 3 5 | 2 1 1 1 | 23 20 | (-) 669 | -0.011670 |
| 1 5 5 5 | 2 1 2 1 | 31 20 | (-) 677 | -0.004788 |
| 1 5 5 5 | 4 1 2 1 | 33 20 | (-) 679 | -0.003782 |
| 1 5 5 5 | 4 2 1 1 | 28 21 | (-) 708 | 0.006360 |
| 1 5 5 5 | 5 2 1 1 | 29 21 | (-) 709 | -0.004717 |
| 1 5 5 5 | 4 3 1 2 | 28 28 | (-) 946 | -0.004732 |
| 1 5 5 5 | 5 3 1 2 | 29 28 | (-) 947 | 0.004513 |
| 1 5 5 5 | 1 3 2 2 | 30 28 | (-) 948 | 0.004732 |
| 1 5 5 5 | 2 3 2 2 | 31 28 | (-) 949 | -0.004513 |
| 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 1115 | -0.003378 |
| 6 2 1 1 | 3 2 1 2 | 3 4 | (-) 1117 | 0.011363 |
| 6 2 1 1 | 1 2 2 2 | 4 4 | (-) 1118 | -0.003361 |
| 6 2 1 1 | 3 2 2 2 | 6 4 | (-) 1120 | -0.005180 |
| 6 2 1 1 | 1 1 1 3 | 1 5 | (-) 1135 | 0.003028 |
| 5 2 2 1 | 1 2 1 2 | 10 4 | (-) 1124 | -0.005923 |
| 5 2 2 1 | 2 2 1 2 | 11 4 | (-) 1125 | -0.003969 |
| 5 2 2 1 | 3 2 1 3 | 12 6 | (+) 1166 | -0.003591 |
| 5 2 2 1 | 5 2 1 3 | 14 6 | (-) 1168 | -0.004188 |
| 5 2 2 1 | 6 2 1 3 | 15 6 | (-) 1169 | -0.004514 |
| 8 2 3 1 | 1 2 1 3 | 16 6 | (-) 1170 | 0.003256 |
| 2 2 5 1 | 1 1 1 2 | 17 3 | (-) 1111 | 0.004680 |
| 2 2 5 1 | 2 1 1 2 | 18 3 | (-) 1112 | 0.004728 |
| 2 2 5 1 | 1 1 2 2 | 19 3 | (-) 1113 | -0.003551 |
| 2 2 5 1 | 2 1 2 2 | 20 3 | (-) 1114 | -0.004918 |
| 2 2 5 1 | 1 2 1 3 | 17 6 | (-) 1171 | 0.007605 |
| 2 2 5 1 | 2 2 1 3 | 18 6 | (-) 1172 | -0.003116 |
| 6 1 1 2 | 3 4 2 1 | 6 10 | (+) 1240 | 0.005012 |
| 6 1 1 2 | 2 5 1 1 | 2 11 | (+) 1256 | -0.002954 |
| 6 1 1 2 | 1 5 2 1 | 4 11 | (+) 1258 | 0.003180 |
| 5 1 2 2 | 5 1 1 1 | 14 7 | (-) 1188 | 0.003143 |
| 5 1 2 2 | 5 3 1 1 | 14 9 | (-) 1228 | -0.004998 |
| 5 1 2 2 | 3 4 1 1 | 12 10 | (-) 1246 | -0.004100 |
| 5 1 2 2 | 1 5 1 1 | 10 11 | (-) 1264 | -0.004657 |
| 5 1 2 2 | 5 5 1 1 | 14 11 | (-) 1268 | -0.006663 |
| 8 1 3 2 | 1 4 1 1 | 16 10 | (+) 1250 | 0.003346 |
| 8 1 3 2 | 1 4 1 1 | 16 10 | (-) 1250 | -0.005117 |
| 2 1 5 2 | 2 3 1 1 | 18 9 | (+) 1232 | 0.004220 |
| 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | -0.012095 |
| 2 1 5 2 | 1 3 2 1 | 19 9 | (+) 1233 | -0.003866 |
| 2 1 5 2 | 1 3 2 1 | 19 9 | (-) 1233 | -0.004822 |
| 2 1 5 2 | 1 4 1 1 | 17 10 | (+) 1251 | 0.003420 |
| 6 4 1 3 | 2 1 3 1 | 8 12 | (-) 1282 | -0.003701 |
| 5 4 2 3 | 3 1 1 1 | 12 12 | (-) 1286 | -0.010415 |
| 8 6 3 5 | 1 2 1 1 | 16 14 | (-) 1330 | -0.003253 |
| 2 6 5 5 | 1 2 2 1 | 19 14 | (-) 1333 | 0.004084 |
| 2 6 5 5 | 2 3 1 2 | 18 18 | (-) 1412 | 0.005182 |
| 7 3 1 1 | 1 2 1 2 | 1 4 | (-) 1475 | 0.005180 |
| 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 1476 | 0.003378 |
| 7 3 1 1 | 1 2 2 2 | 4 4 | (-) 1478 | 0.011363 |
| 7 3 1 1 | 2 2 2 2 | 5 4 | (-) 1479 | 0.003361 |
| 7 3 1 1 | 2 1 1 3 | 2 5 | (-) 1496 | 0.003028 |
| 8 3 2 1 | 1 2 1 2 | 10 4 | (-) 1484 | 0.005923 |
| 5 3 3 1 | 1 2 1 2 | 11 4 | (-) 1485 | 0.003969 |
| 5 3 3 1 | 2 2 1 3 | 12 6 | (+) 1526 | 0.003591 |
| 5 3 3 1 | 4 2 1 3 | 14 6 | (-) 1528 | 0.004188 |
| 5 3 3 1 | 6 2 1 3 | 16 6 | (-) 1530 | 0.004514 |
| 3 3 5 1 | 1 1 1 2 | 17 3 | (-) 1471 | -0.004680 |
| 3 3 5 1 | 2 1 1 2 | 18 3 | (-) 1472 | -0.004728 |
| 3 3 5 1 | 1 1 2 2 | 19 3 | (-) 1473 | 0.003551 |
| 3 3 5 1 | 2 1 2 2 | 20 3 | (-) 1474 | 0.004918 |
| 3 3 5 1 | 1 2 1 3 | 17 6 | (-) 1531 | -0.003256 |
| 3 3 5 1 | 2 2 1 3 | 18 6 | (-) 1532 | 0.007605 |
| 3 3 5 1 | 1 2 2 3 | 19 6 | (-) 1533 | 0.003116 |
| 5 4 3 2 | 5 1 1 1 | 15 7 | (-) 1549 | -0.003143 |
| 7 1 1 3 | 2 2 3 1 | 8 9 | (-) 1582 | 0.003253 |
| 7 1 1 3 | 1 3 3 1 | 7 10 | (-) 1601 | 0.004998 |
| 7 1 1 3 | 1 4 2 1 | 4 11 | (+) 1618 | -0.005012 |
| 7 1 1 3 | 2 4 2 1 | 5 11 | (-) 1619 | 0.004100 |
| 7 1 1 3 | 2 5 1 1 | 2 12 | (+) 1636 | -0.003180 |
| 7 1 1 3 | 3 5 1 1 | 3 12 | (-) 1637 | 0.004657 |
| 5 1 3 3 | 2 2 1 1 | 12 9 | (-) 1586 | 0.004084 |
| 5 1 3 3 | 6 3 1 1 | 16 10 | (+) 1610 | -0.004220 |
| 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | 0.012095 |
| 5 1 3 3 | 4 4 1 1 | 14 11 | (+) 1628 | -0.003346 |
| 5 1 3 3 | 4 4 1 1 | 14 11 | (-) 1628 | 0.005117 |
| 5 1 3 3 | 5 4 1 1 | 15 11 | (+) 1629 | -0.003420 |
| 5 1 3 3 | 2 5 1 1 | 12 12 | (-) 1646 | 0.006663 |
| 3 1 5 3 | 1 3 1 1 | 17 10 | (+) 1611 | 0.003866 |
| 3 1 5 3 | 1 3 1 1 | 17 10 | (-) 1611 | 0.004822 |
| 3 1 5 3 | 2 4 2 1 | 20 11 | (+) 1634 | 0.002954 |
| 7 7 1 5 | 1 1 1 1 | 1 13 | (-) 1655 | -0.003701 |
| 8 7 2 5 | 1 1 1 1 | 10 13 | (-) 1664 | -0.010415 |
| 3 7 5 5 | 2 3 1 2 | 18 18 | (-) 1772 | -0.005182 |
| 6 4 3 1 | 1 1 1 3 | 7 3 | (+) 1803 | 0.004660 |
| 6 4 3 1 | 1 1 1 3 | 7 3 | (-) 1803 | 0.006748 |
| 6 4 3 1 | 2 1 1 3 | 8 3 | (+) 1804 | 0.003248 |
| 6 4 3 1 | 2 1 1 3 | 8 3 | (-) 1804 | 0.004615 |
| 4 4 5 1 | 1 1 2 3 | 11 3 | (-) 1807 | -0.003842 |
| 8 3 1 2 | 1 1 3 1 | 3 4 | (+) 1810 | 0.003891 |
| 8 3 1 2 | 1 1 3 1 | 3 4 | (-) 1810 | 0.006876 |
| 6 3 3 2 | 3 1 1 1 | 9 4 | (-) 1816 | -0.003555 |
| 8 2 1 3 | 1 1 1 1 | 1 6 | (+) 1830 | -0.004660 |
| 8 2 1 3 | 1 1 1 1 | 1 6 | (-) 1830 | -0.006748 |
| 8 2 1 3 | 1 1 2 1 | 2 6 | (+) 1831 | -0.003248 |
| 8 2 1 3 | 1 1 2 1 | 2 6 | (-) 1831 | -0.004615 |
| 8 2 1 3 | 1 1 3 1 | 3 6 | (+) 1832 | 0.007359 |
| 8 2 1 3 | 1 1 3 1 | 3 6 | (-) 1832 | 0.003842 |
| 8 2 1 3 | 1 2 1 1 | 1 7 | (+) 1841 | -0.003470 |
| 8 2 1 3 | 1 2 1 1 | 1 7 | (-) 1841 | 0.003555 |
| 8 2 1 3 | 1 2 2 1 | 2 7 | (+) 1842 | -0.002988 |
| 7 2 2 3 | 1 1 1 1 | 4 6 | (+) 1833 | -0.004147 |
| 6 2 3 3 | 2 1 1 1 | 8 6 | (+) 1837 | -0.003891 |
| 6 2 3 3 | 2 1 1 1 | 8 6 | (-) 1837 | -0.006876 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9862
Printed all single excitations greater than 0.199454
Printed all double excitations greater than 0.002953
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.8215 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5518 %
Double Excitation Contribution (+/-): 0.2866 % / 2.1616 %
||T1||/||T2|| : 6.3124
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 13 | | 0.948526 |
+-----------------------------------------------------------------------------+
| 5 3 1 3 | 6 1 1 1 | 6 18 | (-) 584 | 0.043252 |
| 1 5 5 5 | 2 1 2 1 | 31 20 | (-) 677 | 0.043252 |
| 6 1 1 2 | 1 1 2 1 | 4 7 | (-) 1178 | -0.066099 |
| 7 4 1 2 | 1 1 2 1 | 4 7 | (-) 1538 | -0.066099 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9551
Printed all single excitations greater than 0.197537
Printed all double excitations greater than 0.031293
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= 0.801925
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.417686 11.365821
2 0.464133 12.629695
3 0.801922 21.821405
Converged root to diff. 0.000003 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -108.377020747474347
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.3658 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4798 %
Double Excitation Contribution (+/-): 0.1279 % / 0.3922 %
||T1||/||T2|| : 13.8292
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 19 | | 0.692699 |
| 7 3 | 1 1 | 22 | | 0.692699 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 2 2 3 3 | 14 12 | (-) 388 | -0.003257 |
| 5 1 1 1 | 4 2 3 3 | 16 12 | (-) 390 | -0.003257 |
| 5 1 1 1 | 5 3 2 3 | 11 13 | (-) 419 | 0.004049 |
| 5 1 1 1 | 6 3 2 3 | 12 13 | (-) 420 | -0.004612 |
| 5 1 1 1 | 1 3 3 3 | 13 13 | (-) 421 | 0.004049 |
| 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 422 | -0.004612 |
| 1 1 5 1 | 2 3 1 2 | 26 8 | (-) 264 | -0.003411 |
| 1 1 5 1 | 4 3 1 2 | 28 8 | (-) 266 | -0.003411 |
| 6 2 2 2 | 2 2 1 1 | 20 17 | (+) 564 | -0.004263 |
| 7 2 3 2 | 1 2 1 1 | 22 17 | (+) 566 | 0.003766 |
| 1 2 5 2 | 1 2 1 1 | 25 17 | (+) 569 | 0.003684 |
| 1 2 5 2 | 1 2 1 1 | 25 17 | (-) 569 | -0.006585 |
| 1 2 5 2 | 1 2 2 1 | 30 17 | (-) 574 | 0.011739 |
| 1 2 5 2 | 3 2 2 1 | 32 17 | (-) 576 | 0.009287 |
| 5 3 1 3 | 6 1 1 1 | 6 18 | (-) 584 | 0.003129 |
| 5 3 1 3 | 2 1 2 1 | 8 18 | (-) 586 | 0.003435 |
| 5 3 1 3 | 3 2 1 1 | 3 19 | (-) 615 | -0.006827 |
| 5 3 1 3 | 4 2 1 1 | 4 19 | (-) 616 | 0.004407 |
| 7 3 3 3 | 1 1 1 1 | 22 18 | (+) 600 | -0.003384 |
| 7 3 3 3 | 1 1 1 1 | 22 18 | (-) 600 | 0.003839 |
| 7 3 3 3 | 2 1 1 1 | 23 18 | (+) 601 | 0.005442 |
| 7 3 3 3 | 2 1 1 1 | 23 18 | (-) 601 | -0.008324 |
| 1 3 5 3 | 4 1 1 1 | 28 18 | (-) 606 | -0.003107 |
| 5 5 1 5 | 5 1 2 1 | 11 20 | (+) 657 | -0.004263 |
| 5 5 1 5 | 1 1 3 1 | 13 20 | (+) 659 | -0.003766 |
| 5 5 1 5 | 4 1 3 1 | 16 20 | (+) 662 | 0.003684 |
| 5 5 1 5 | 4 1 3 1 | 16 20 | (-) 662 | -0.006585 |
| 5 5 1 5 | 1 2 3 1 | 13 21 | (+) 693 | -0.003384 |
| 5 5 1 5 | 1 2 3 1 | 13 21 | (-) 693 | 0.003839 |
| 5 5 1 5 | 2 2 3 1 | 14 21 | (+) 694 | 0.005442 |
| 5 5 1 5 | 2 2 3 1 | 14 21 | (-) 694 | -0.008324 |
| 5 5 1 5 | 6 2 3 1 | 18 21 | (+) 698 | 0.010253 |
| 6 5 2 5 | 3 1 1 1 | 21 20 | (-) 667 | 0.009287 |
| 6 5 2 5 | 1 2 1 1 | 19 21 | (+) 699 | -0.003857 |
| 6 5 2 5 | 3 2 1 1 | 21 21 | (-) 701 | -0.003107 |
| 7 5 3 5 | 1 1 1 1 | 22 20 | (+) 668 | -0.009811 |
| 7 5 3 5 | 2 1 1 1 | 23 20 | (-) 669 | 0.011739 |
| 1 5 5 5 | 2 1 2 1 | 31 20 | (-) 677 | 0.003129 |
| 1 5 5 5 | 4 1 2 1 | 33 20 | (-) 679 | 0.003435 |
| 1 5 5 5 | 4 2 1 1 | 28 21 | (-) 708 | -0.006827 |
| 1 5 5 5 | 5 2 1 1 | 29 21 | (-) 709 | 0.004407 |
| 1 5 5 5 | 4 3 1 2 | 28 28 | (-) 946 | -0.004947 |
| 1 5 5 5 | 5 3 1 2 | 29 28 | (-) 947 | 0.004705 |
| 1 5 5 5 | 1 3 2 2 | 30 28 | (-) 948 | -0.004947 |
| 1 5 5 5 | 2 3 2 2 | 31 28 | (-) 949 | 0.004705 |
| 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 1115 | -0.003360 |
| 6 2 1 1 | 3 2 1 2 | 3 4 | (-) 1117 | 0.011154 |
| 6 2 1 1 | 1 2 2 2 | 4 4 | (-) 1118 | -0.003309 |
| 6 2 1 1 | 3 2 2 2 | 6 4 | (-) 1120 | -0.011154 |
| 6 2 1 1 | 1 1 1 3 | 1 5 | (-) 1135 | 0.002999 |
| 6 2 1 1 | 1 1 2 3 | 4 5 | (-) 1138 | -0.002999 |
| 5 2 2 1 | 1 2 1 2 | 10 4 | (-) 1124 | -0.006149 |
| 5 2 2 1 | 2 2 1 2 | 11 4 | (-) 1125 | -0.003789 |
| 5 2 2 1 | 3 2 1 3 | 12 6 | (+) 1166 | -0.003290 |
| 5 2 2 1 | 5 2 1 3 | 14 6 | (-) 1168 | -0.004084 |
| 5 2 2 1 | 6 2 1 3 | 15 6 | (-) 1169 | -0.004572 |
| 8 2 3 1 | 1 2 1 3 | 16 6 | (-) 1170 | 0.003068 |
| 2 2 5 1 | 1 1 1 2 | 17 3 | (-) 1111 | 0.004561 |
| 2 2 5 1 | 2 1 1 2 | 18 3 | (-) 1112 | 0.004649 |
| 2 2 5 1 | 1 1 2 2 | 19 3 | (-) 1113 | -0.003502 |
| 2 2 5 1 | 2 1 2 2 | 20 3 | (-) 1114 | -0.004968 |
| 2 2 5 1 | 1 2 1 3 | 17 6 | (-) 1171 | 0.007669 |
| 2 2 5 1 | 2 2 1 3 | 18 6 | (-) 1172 | -0.003105 |
| 2 2 5 1 | 2 2 2 3 | 20 6 | (-) 1174 | -0.007669 |
| 6 1 1 2 | 3 4 2 1 | 6 10 | (+) 1240 | 0.005130 |
| 6 1 1 2 | 2 5 1 1 | 2 11 | (+) 1256 | -0.003162 |
| 6 1 1 2 | 1 5 2 1 | 4 11 | (+) 1258 | 0.003271 |
| 5 1 2 2 | 5 1 1 1 | 14 7 | (-) 1188 | 0.003140 |
| 5 1 2 2 | 5 5 1 1 | 14 11 | (-) 1268 | -0.006516 |
| 8 1 3 2 | 1 4 1 1 | 16 10 | (+) 1250 | 0.003876 |
| 8 1 3 2 | 1 4 1 1 | 16 10 | (-) 1250 | -0.004896 |
| 2 1 5 2 | 2 3 1 1 | 18 9 | (+) 1232 | 0.003812 |
| 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | -0.011513 |
| 2 1 5 2 | 1 3 2 1 | 19 9 | (+) 1233 | -0.003773 |
| 2 1 5 2 | 1 3 2 1 | 19 9 | (-) 1233 | -0.004729 |
| 2 1 5 2 | 1 4 1 1 | 17 10 | (+) 1251 | 0.003740 |
| 6 4 1 3 | 2 1 1 1 | 2 12 | (-) 1276 | -0.003078 |
| 5 4 2 3 | 3 1 1 1 | 12 12 | (-) 1286 | -0.010634 |
| 6 6 1 5 | 3 3 2 1 | 6 15 | (-) 1340 | 0.010634 |
| 5 6 2 5 | 1 3 1 2 | 10 18 | (+) 1404 | -0.002980 |
| 8 6 3 5 | 1 2 1 1 | 16 14 | (-) 1330 | 0.003078 |
| 2 6 5 5 | 1 2 2 1 | 19 14 | (+) 1333 | 0.007926 |
| 2 6 5 5 | 2 3 1 2 | 18 18 | (-) 1412 | 0.005265 |
| 7 3 1 1 | 1 2 1 2 | 1 4 | (-) 1475 | -0.011154 |
| 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 1476 | -0.003360 |
| 7 3 1 1 | 1 2 2 2 | 4 4 | (-) 1478 | -0.011154 |
| 7 3 1 1 | 2 2 2 2 | 5 4 | (-) 1479 | -0.003309 |
| 7 3 1 1 | 2 1 1 3 | 2 5 | (-) 1496 | -0.002999 |
| 8 3 2 1 | 1 2 1 2 | 10 4 | (-) 1484 | -0.006149 |
| 5 3 3 1 | 1 2 1 2 | 11 4 | (-) 1485 | -0.003789 |
| 5 3 3 1 | 2 2 1 3 | 12 6 | (+) 1526 | -0.003290 |
| 5 3 3 1 | 4 2 1 3 | 14 6 | (-) 1528 | -0.004084 |
| 5 3 3 1 | 5 2 1 3 | 15 6 | (-) 1529 | -0.007669 |
| 5 3 3 1 | 6 2 1 3 | 16 6 | (-) 1530 | -0.004572 |
| 3 3 5 1 | 1 1 1 2 | 17 3 | (-) 1471 | 0.004561 |
| 3 3 5 1 | 2 1 1 2 | 18 3 | (-) 1472 | 0.004649 |
| 3 3 5 1 | 1 1 2 2 | 19 3 | (-) 1473 | -0.003502 |
| 3 3 5 1 | 2 1 2 2 | 20 3 | (-) 1474 | -0.004968 |
| 3 3 5 1 | 1 2 2 2 | 19 4 | (-) 1493 | -0.002999 |
| 3 3 5 1 | 1 2 1 3 | 17 6 | (-) 1531 | 0.003068 |
| 3 3 5 1 | 2 2 1 3 | 18 6 | (-) 1532 | -0.007669 |
| 3 3 5 1 | 1 2 2 3 | 19 6 | (-) 1533 | -0.003105 |
| 5 4 3 2 | 5 1 1 1 | 15 7 | (-) 1549 | 0.003140 |
| 7 1 1 3 | 2 2 3 1 | 8 9 | (-) 1582 | 0.003078 |
| 7 1 1 3 | 1 4 2 1 | 4 11 | (+) 1618 | 0.005130 |
| 7 1 1 3 | 2 5 1 1 | 2 12 | (+) 1636 | 0.003271 |
| 5 1 3 3 | 6 3 1 1 | 16 10 | (+) 1610 | 0.003812 |
| 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | -0.011513 |
| 5 1 3 3 | 4 4 1 1 | 14 11 | (+) 1628 | 0.003876 |
| 5 1 3 3 | 4 4 1 1 | 14 11 | (-) 1628 | -0.004896 |
| 5 1 3 3 | 5 4 1 1 | 15 11 | (+) 1629 | 0.003740 |
| 5 1 3 3 | 2 5 1 1 | 12 12 | (-) 1646 | -0.006516 |
| 3 1 5 3 | 2 2 1 1 | 18 9 | (-) 1592 | 0.010634 |
| 3 1 5 3 | 1 3 1 1 | 17 10 | (+) 1611 | -0.003773 |
| 3 1 5 3 | 1 3 1 1 | 17 10 | (-) 1611 | -0.004729 |
| 3 1 5 3 | 2 4 2 1 | 20 11 | (+) 1634 | -0.003162 |
| 3 1 5 3 | 2 5 2 1 | 20 12 | (-) 1654 | 0.003078 |
| 7 7 1 5 | 1 1 1 1 | 1 13 | (+) 1655 | -0.007926 |
| 8 7 2 5 | 1 1 1 1 | 10 13 | (-) 1664 | 0.010634 |
| 5 7 3 5 | 1 3 1 2 | 11 18 | (+) 1765 | -0.002980 |
| 3 7 5 5 | 2 3 1 2 | 18 18 | (-) 1772 | 0.005265 |
| 6 4 3 1 | 1 1 1 3 | 7 3 | (+) 1803 | -0.003766 |
| 8 2 1 3 | 1 1 1 1 | 1 6 | (+) 1830 | -0.003766 |
| 8 2 1 3 | 1 2 1 1 | 1 7 | (+) 1841 | -0.010253 |
| 8 2 1 3 | 1 2 2 1 | 2 7 | (+) 1842 | 0.003857 |
| 7 2 2 3 | 1 1 1 1 | 4 6 | (+) 1833 | 0.009811 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9818
Printed all single excitations greater than 0.199479
Printed all double excitations greater than 0.002885
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.6297 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4549 %
Double Excitation Contribution (+/-): 0.0958 % / 0.4493 %
||T1||/||T2|| : 13.5078
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 19 | | 0.695709 |
| 7 3 | 1 1 | 22 | | -0.695709 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 2 2 3 3 | 14 12 | (-) 388 | -0.003104 |
| 5 1 1 1 | 4 2 3 3 | 16 12 | (-) 390 | 0.003104 |
| 5 1 1 1 | 5 3 2 3 | 11 13 | (-) 419 | 0.003964 |
| 5 1 1 1 | 6 3 2 3 | 12 13 | (-) 420 | -0.004620 |
| 5 1 1 1 | 1 3 3 3 | 13 13 | (-) 421 | -0.003964 |
| 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 422 | 0.004620 |
| 1 1 5 1 | 2 3 1 2 | 26 8 | (-) 264 | -0.003486 |
| 1 1 5 1 | 4 3 1 2 | 28 8 | (-) 266 | 0.003486 |
| 6 2 2 2 | 2 2 1 1 | 20 17 | (+) 564 | -0.004534 |
| 7 2 3 2 | 1 2 1 1 | 22 17 | (+) 566 | 0.003940 |
| 1 2 5 2 | 1 2 1 1 | 25 17 | (+) 569 | 0.003825 |
| 1 2 5 2 | 1 2 1 1 | 25 17 | (-) 569 | -0.007433 |
| 1 2 5 2 | 1 2 2 1 | 30 17 | (-) 574 | 0.011670 |
| 1 2 5 2 | 4 2 2 1 | 33 17 | (-) 577 | 0.012695 |
| 5 3 1 3 | 6 1 1 1 | 6 18 | (-) 584 | 0.004788 |
| 5 3 1 3 | 2 1 2 1 | 8 18 | (-) 586 | 0.003782 |
| 5 3 1 3 | 3 2 1 1 | 3 19 | (-) 615 | -0.006360 |
| 5 3 1 3 | 4 2 1 1 | 4 19 | (-) 616 | 0.004717 |
| 7 3 3 3 | 1 1 1 1 | 22 18 | (+) 600 | -0.003603 |
| 7 3 3 3 | 1 1 1 1 | 22 18 | (-) 600 | 0.003598 |
| 7 3 3 3 | 2 1 1 1 | 23 18 | (+) 601 | 0.005266 |
| 7 3 3 3 | 2 1 1 1 | 23 18 | (-) 601 | -0.008216 |
| 1 3 5 3 | 4 1 1 1 | 28 18 | (-) 606 | -0.003015 |
| 1 3 5 3 | 5 1 1 1 | 29 18 | (-) 607 | -0.013285 |
| 1 3 5 3 | 1 1 2 1 | 30 18 | (-) 608 | 0.004763 |
| 1 3 5 3 | 2 2 1 1 | 26 19 | (-) 638 | 0.003332 |
| 5 5 1 5 | 5 1 2 1 | 11 20 | (+) 657 | 0.004534 |
| 5 5 1 5 | 1 1 3 1 | 13 20 | (+) 659 | 0.003940 |
| 5 5 1 5 | 4 1 3 1 | 16 20 | (+) 662 | -0.003825 |
| 5 5 1 5 | 4 1 3 1 | 16 20 | (-) 662 | 0.007433 |
| 5 5 1 5 | 1 2 3 1 | 13 21 | (+) 693 | 0.003603 |
| 5 5 1 5 | 1 2 3 1 | 13 21 | (-) 693 | -0.003598 |
| 5 5 1 5 | 2 2 3 1 | 14 21 | (+) 694 | -0.005266 |
| 5 5 1 5 | 2 2 3 1 | 14 21 | (-) 694 | 0.008216 |
| 5 5 1 5 | 6 2 3 1 | 18 21 | (+) 698 | -0.003470 |
| 5 5 1 5 | 6 2 3 1 | 18 21 | (-) 698 | 0.013285 |
| 5 5 1 5 | 3 3 3 1 | 15 22 | (-) 729 | -0.003332 |
| 6 5 2 5 | 3 1 1 1 | 21 20 | (+) 667 | 0.007359 |
| 6 5 2 5 | 1 2 1 1 | 19 21 | (+) 699 | -0.002988 |
| 6 5 2 5 | 1 2 1 1 | 19 21 | (-) 699 | -0.004763 |
| 6 5 2 5 | 3 2 1 1 | 21 21 | (-) 701 | 0.003015 |
| 7 5 3 5 | 1 1 1 1 | 22 20 | (+) 668 | -0.004147 |
| 7 5 3 5 | 1 1 1 1 | 22 20 | (-) 668 | -0.012695 |
| 7 5 3 5 | 2 1 1 1 | 23 20 | (-) 669 | -0.011670 |
| 1 5 5 5 | 2 1 2 1 | 31 20 | (-) 677 | -0.004788 |
| 1 5 5 5 | 4 1 2 1 | 33 20 | (-) 679 | -0.003782 |
| 1 5 5 5 | 4 2 1 1 | 28 21 | (-) 708 | 0.006360 |
| 1 5 5 5 | 5 2 1 1 | 29 21 | (-) 709 | -0.004717 |
| 1 5 5 5 | 4 3 1 2 | 28 28 | (-) 946 | -0.004732 |
| 1 5 5 5 | 5 3 1 2 | 29 28 | (-) 947 | 0.004513 |
| 1 5 5 5 | 1 3 2 2 | 30 28 | (-) 948 | 0.004732 |
| 1 5 5 5 | 2 3 2 2 | 31 28 | (-) 949 | -0.004513 |
| 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 1115 | -0.003378 |
| 6 2 1 1 | 3 2 1 2 | 3 4 | (-) 1117 | 0.011363 |
| 6 2 1 1 | 1 2 2 2 | 4 4 | (-) 1118 | -0.003361 |
| 6 2 1 1 | 3 2 2 2 | 6 4 | (-) 1120 | -0.005180 |
| 6 2 1 1 | 1 1 1 3 | 1 5 | (-) 1135 | 0.003028 |
| 5 2 2 1 | 1 2 1 2 | 10 4 | (-) 1124 | -0.005923 |
| 5 2 2 1 | 2 2 1 2 | 11 4 | (-) 1125 | -0.003969 |
| 5 2 2 1 | 3 2 1 3 | 12 6 | (+) 1166 | -0.003591 |
| 5 2 2 1 | 5 2 1 3 | 14 6 | (-) 1168 | -0.004188 |
| 5 2 2 1 | 6 2 1 3 | 15 6 | (-) 1169 | -0.004514 |
| 8 2 3 1 | 1 2 1 3 | 16 6 | (-) 1170 | 0.003256 |
| 2 2 5 1 | 1 1 1 2 | 17 3 | (-) 1111 | 0.004680 |
| 2 2 5 1 | 2 1 1 2 | 18 3 | (-) 1112 | 0.004728 |
| 2 2 5 1 | 1 1 2 2 | 19 3 | (-) 1113 | -0.003551 |
| 2 2 5 1 | 2 1 2 2 | 20 3 | (-) 1114 | -0.004918 |
| 2 2 5 1 | 1 2 1 3 | 17 6 | (-) 1171 | 0.007605 |
| 2 2 5 1 | 2 2 1 3 | 18 6 | (-) 1172 | -0.003116 |
| 6 1 1 2 | 3 4 2 1 | 6 10 | (+) 1240 | 0.005012 |
| 6 1 1 2 | 2 5 1 1 | 2 11 | (+) 1256 | -0.002954 |
| 6 1 1 2 | 1 5 2 1 | 4 11 | (+) 1258 | 0.003180 |
| 5 1 2 2 | 5 1 1 1 | 14 7 | (-) 1188 | 0.003143 |
| 5 1 2 2 | 5 3 1 1 | 14 9 | (-) 1228 | -0.004998 |
| 5 1 2 2 | 3 4 1 1 | 12 10 | (-) 1246 | -0.004100 |
| 5 1 2 2 | 1 5 1 1 | 10 11 | (-) 1264 | -0.004657 |
| 5 1 2 2 | 5 5 1 1 | 14 11 | (-) 1268 | -0.006663 |
| 8 1 3 2 | 1 4 1 1 | 16 10 | (+) 1250 | 0.003346 |
| 8 1 3 2 | 1 4 1 1 | 16 10 | (-) 1250 | -0.005117 |
| 2 1 5 2 | 2 3 1 1 | 18 9 | (+) 1232 | 0.004220 |
| 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | -0.012095 |
| 2 1 5 2 | 1 3 2 1 | 19 9 | (+) 1233 | -0.003866 |
| 2 1 5 2 | 1 3 2 1 | 19 9 | (-) 1233 | -0.004822 |
| 2 1 5 2 | 1 4 1 1 | 17 10 | (+) 1251 | 0.003420 |
| 6 4 1 3 | 2 1 3 1 | 8 12 | (-) 1282 | -0.003701 |
| 5 4 2 3 | 3 1 1 1 | 12 12 | (-) 1286 | -0.010415 |
| 8 6 3 5 | 1 2 1 1 | 16 14 | (-) 1330 | -0.003253 |
| 2 6 5 5 | 1 2 2 1 | 19 14 | (-) 1333 | 0.004084 |
| 2 6 5 5 | 2 3 1 2 | 18 18 | (-) 1412 | 0.005182 |
| 7 3 1 1 | 1 2 1 2 | 1 4 | (-) 1475 | 0.005180 |
| 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 1476 | 0.003378 |
| 7 3 1 1 | 1 2 2 2 | 4 4 | (-) 1478 | 0.011363 |
| 7 3 1 1 | 2 2 2 2 | 5 4 | (-) 1479 | 0.003361 |
| 7 3 1 1 | 2 1 1 3 | 2 5 | (-) 1496 | 0.003028 |
| 8 3 2 1 | 1 2 1 2 | 10 4 | (-) 1484 | 0.005923 |
| 5 3 3 1 | 1 2 1 2 | 11 4 | (-) 1485 | 0.003969 |
| 5 3 3 1 | 2 2 1 3 | 12 6 | (+) 1526 | 0.003591 |
| 5 3 3 1 | 4 2 1 3 | 14 6 | (-) 1528 | 0.004188 |
| 5 3 3 1 | 6 2 1 3 | 16 6 | (-) 1530 | 0.004514 |
| 3 3 5 1 | 1 1 1 2 | 17 3 | (-) 1471 | -0.004680 |
| 3 3 5 1 | 2 1 1 2 | 18 3 | (-) 1472 | -0.004728 |
| 3 3 5 1 | 1 1 2 2 | 19 3 | (-) 1473 | 0.003551 |
| 3 3 5 1 | 2 1 2 2 | 20 3 | (-) 1474 | 0.004918 |
| 3 3 5 1 | 1 2 1 3 | 17 6 | (-) 1531 | -0.003256 |
| 3 3 5 1 | 2 2 1 3 | 18 6 | (-) 1532 | 0.007605 |
| 3 3 5 1 | 1 2 2 3 | 19 6 | (-) 1533 | 0.003116 |
| 5 4 3 2 | 5 1 1 1 | 15 7 | (-) 1549 | -0.003143 |
| 7 1 1 3 | 2 2 3 1 | 8 9 | (-) 1582 | 0.003253 |
| 7 1 1 3 | 1 3 3 1 | 7 10 | (-) 1601 | 0.004998 |
| 7 1 1 3 | 1 4 2 1 | 4 11 | (+) 1618 | -0.005012 |
| 7 1 1 3 | 2 4 2 1 | 5 11 | (-) 1619 | 0.004100 |
| 7 1 1 3 | 2 5 1 1 | 2 12 | (+) 1636 | -0.003180 |
| 7 1 1 3 | 3 5 1 1 | 3 12 | (-) 1637 | 0.004657 |
| 5 1 3 3 | 2 2 1 1 | 12 9 | (-) 1586 | 0.004084 |
| 5 1 3 3 | 6 3 1 1 | 16 10 | (+) 1610 | -0.004220 |
| 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | 0.012095 |
| 5 1 3 3 | 4 4 1 1 | 14 11 | (+) 1628 | -0.003346 |
| 5 1 3 3 | 4 4 1 1 | 14 11 | (-) 1628 | 0.005117 |
| 5 1 3 3 | 5 4 1 1 | 15 11 | (+) 1629 | -0.003420 |
| 5 1 3 3 | 2 5 1 1 | 12 12 | (-) 1646 | 0.006663 |
| 3 1 5 3 | 1 3 1 1 | 17 10 | (+) 1611 | 0.003866 |
| 3 1 5 3 | 1 3 1 1 | 17 10 | (-) 1611 | 0.004822 |
| 3 1 5 3 | 2 4 2 1 | 20 11 | (+) 1634 | 0.002954 |
| 7 7 1 5 | 1 1 1 1 | 1 13 | (-) 1655 | -0.003701 |
| 8 7 2 5 | 1 1 1 1 | 10 13 | (-) 1664 | -0.010415 |
| 3 7 5 5 | 2 3 1 2 | 18 18 | (-) 1772 | -0.005182 |
| 6 4 3 1 | 1 1 1 3 | 7 3 | (+) 1803 | 0.004660 |
| 6 4 3 1 | 1 1 1 3 | 7 3 | (-) 1803 | 0.006748 |
| 6 4 3 1 | 2 1 1 3 | 8 3 | (+) 1804 | 0.003248 |
| 6 4 3 1 | 2 1 1 3 | 8 3 | (-) 1804 | 0.004615 |
| 4 4 5 1 | 1 1 2 3 | 11 3 | (-) 1807 | -0.003842 |
| 8 3 1 2 | 1 1 3 1 | 3 4 | (+) 1810 | 0.003891 |
| 8 3 1 2 | 1 1 3 1 | 3 4 | (-) 1810 | 0.006876 |
| 6 3 3 2 | 3 1 1 1 | 9 4 | (-) 1816 | -0.003555 |
| 8 2 1 3 | 1 1 1 1 | 1 6 | (+) 1830 | -0.004660 |
| 8 2 1 3 | 1 1 1 1 | 1 6 | (-) 1830 | -0.006748 |
| 8 2 1 3 | 1 1 2 1 | 2 6 | (+) 1831 | -0.003248 |
| 8 2 1 3 | 1 1 2 1 | 2 6 | (-) 1831 | -0.004615 |
| 8 2 1 3 | 1 1 3 1 | 3 6 | (+) 1832 | 0.007359 |
| 8 2 1 3 | 1 1 3 1 | 3 6 | (-) 1832 | 0.003842 |
| 8 2 1 3 | 1 2 1 1 | 1 7 | (+) 1841 | -0.003470 |
| 8 2 1 3 | 1 2 1 1 | 1 7 | (-) 1841 | 0.003555 |
| 8 2 1 3 | 1 2 2 1 | 2 7 | (+) 1842 | -0.002988 |
| 7 2 2 3 | 1 1 1 1 | 4 6 | (+) 1833 | -0.004147 |
| 6 2 3 3 | 2 1 1 1 | 8 6 | (+) 1837 | -0.003891 |
| 6 2 3 3 | 2 1 1 1 | 8 6 | (-) 1837 | -0.006876 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9862
Printed all single excitations greater than 0.199454
Printed all double excitations greater than 0.002953
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.8214 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5518 %
Double Excitation Contribution (+/-): 0.2866 % / 2.1616 %
||T1||/||T2|| : 6.3124
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 13 | | 0.948526 |
+-----------------------------------------------------------------------------+
| 5 3 1 3 | 6 1 1 1 | 6 18 | (-) 584 | 0.043252 |
| 1 5 5 5 | 2 1 2 1 | 31 20 | (-) 677 | 0.043252 |
| 6 1 1 2 | 1 1 2 1 | 4 7 | (-) 1178 | -0.066099 |
| 7 4 1 2 | 1 1 2 1 | 4 7 | (-) 1538 | -0.066099 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9551
Printed all single excitations greater than 0.197537
Printed all double excitations greater than 0.031293
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= 0.464133
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.418129 11.377873
2 0.464779 12.647272
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= 0.464779
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.418129 11.377856
2 0.464778 12.647246
Converged root to diff. 0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -108.714164908068796
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.3779 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4828 %
Double Excitation Contribution (+/-): 0.1274 % / 0.3899 %
||T1||/||T2|| : 13.8683
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 19 | | 0.692665 |
| 7 3 | 1 1 | 22 | | 0.692665 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 2 2 3 3 | 14 12 | (-) 388 | -0.003262 |
| 5 1 1 1 | 4 2 3 3 | 16 12 | (-) 390 | -0.003262 |
| 5 1 1 1 | 5 3 2 3 | 11 13 | (-) 419 | 0.004049 |
| 5 1 1 1 | 6 3 2 3 | 12 13 | (-) 420 | -0.004612 |
| 5 1 1 1 | 1 3 3 3 | 13 13 | (-) 421 | 0.004049 |
| 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 422 | -0.004612 |
| 1 1 5 1 | 2 3 1 2 | 26 8 | (-) 264 | -0.003414 |
| 1 1 5 1 | 4 3 1 2 | 28 8 | (-) 266 | -0.003414 |
| 6 2 2 2 | 2 2 1 1 | 20 17 | (+) 564 | -0.004243 |
| 7 2 3 2 | 1 2 1 1 | 22 17 | (+) 566 | 0.003760 |
| 1 2 5 2 | 1 2 1 1 | 25 17 | (+) 569 | 0.003623 |
| 1 2 5 2 | 1 2 1 1 | 25 17 | (-) 569 | -0.006512 |
| 1 2 5 2 | 1 2 2 1 | 30 17 | (-) 574 | 0.011660 |
| 1 2 5 2 | 3 2 2 1 | 32 17 | (-) 576 | 0.009209 |
| 5 3 1 3 | 6 1 1 1 | 6 18 | (-) 584 | 0.003095 |
| 5 3 1 3 | 2 1 2 1 | 8 18 | (-) 586 | 0.003420 |
| 5 3 1 3 | 3 2 1 1 | 3 19 | (-) 615 | -0.006810 |
| 5 3 1 3 | 4 2 1 1 | 4 19 | (-) 616 | 0.004403 |
| 7 3 3 3 | 1 1 1 1 | 22 18 | (+) 600 | -0.003371 |
| 7 3 3 3 | 1 1 1 1 | 22 18 | (-) 600 | 0.003826 |
| 7 3 3 3 | 2 1 1 1 | 23 18 | (+) 601 | 0.005426 |
| 7 3 3 3 | 2 1 1 1 | 23 18 | (-) 601 | -0.008303 |
| 1 3 5 3 | 4 1 1 1 | 28 18 | (-) 606 | -0.003114 |
| 5 5 1 5 | 5 1 2 1 | 11 20 | (+) 657 | -0.004243 |
| 5 5 1 5 | 1 1 3 1 | 13 20 | (+) 659 | -0.003760 |
| 5 5 1 5 | 4 1 3 1 | 16 20 | (+) 662 | 0.003623 |
| 5 5 1 5 | 4 1 3 1 | 16 20 | (-) 662 | -0.006512 |
| 5 5 1 5 | 1 2 3 1 | 13 21 | (+) 693 | -0.003371 |
| 5 5 1 5 | 1 2 3 1 | 13 21 | (-) 693 | 0.003826 |
| 5 5 1 5 | 2 2 3 1 | 14 21 | (+) 694 | 0.005426 |
| 5 5 1 5 | 2 2 3 1 | 14 21 | (-) 694 | -0.008303 |
| 5 5 1 5 | 6 2 3 1 | 18 21 | (+) 698 | 0.010210 |
| 6 5 2 5 | 3 1 1 1 | 21 20 | (-) 667 | 0.009209 |
| 6 5 2 5 | 1 2 1 1 | 19 21 | (+) 699 | -0.003848 |
| 6 5 2 5 | 3 2 1 1 | 21 21 | (-) 701 | -0.003114 |
| 7 5 3 5 | 1 1 1 1 | 22 20 | (+) 668 | -0.009822 |
| 7 5 3 5 | 2 1 1 1 | 23 20 | (-) 669 | 0.011660 |
| 1 5 5 5 | 2 1 2 1 | 31 20 | (-) 677 | 0.003095 |
| 1 5 5 5 | 4 1 2 1 | 33 20 | (-) 679 | 0.003420 |
| 1 5 5 5 | 4 2 1 1 | 28 21 | (-) 708 | -0.006810 |
| 1 5 5 5 | 5 2 1 1 | 29 21 | (-) 709 | 0.004403 |
| 1 5 5 5 | 4 3 1 2 | 28 28 | (-) 946 | -0.004951 |
| 1 5 5 5 | 5 3 1 2 | 29 28 | (-) 947 | 0.004713 |
| 1 5 5 5 | 1 3 2 2 | 30 28 | (-) 948 | -0.004951 |
| 1 5 5 5 | 2 3 2 2 | 31 28 | (-) 949 | 0.004713 |
| 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 1115 | -0.003345 |
| 6 2 1 1 | 3 2 1 2 | 3 4 | (-) 1117 | 0.011135 |
| 6 2 1 1 | 1 2 2 2 | 4 4 | (-) 1118 | -0.003306 |
| 6 2 1 1 | 3 2 2 2 | 6 4 | (-) 1120 | -0.011135 |
| 6 2 1 1 | 1 1 1 3 | 1 5 | (-) 1135 | 0.002996 |
| 6 2 1 1 | 1 1 2 3 | 4 5 | (-) 1138 | -0.002996 |
| 5 2 2 1 | 1 2 1 2 | 10 4 | (-) 1124 | -0.006109 |
| 5 2 2 1 | 2 2 1 2 | 11 4 | (-) 1125 | -0.003772 |
| 5 2 2 1 | 3 2 1 3 | 12 6 | (+) 1166 | -0.003286 |
| 5 2 2 1 | 5 2 1 3 | 14 6 | (-) 1168 | -0.004082 |
| 5 2 2 1 | 6 2 1 3 | 15 6 | (-) 1169 | -0.004549 |
| 8 2 3 1 | 1 2 1 3 | 16 6 | (-) 1170 | 0.003065 |
| 2 2 5 1 | 1 1 1 2 | 17 3 | (-) 1111 | 0.004555 |
| 2 2 5 1 | 2 1 1 2 | 18 3 | (-) 1112 | 0.004643 |
| 2 2 5 1 | 1 1 2 2 | 19 3 | (-) 1113 | -0.003478 |
| 2 2 5 1 | 2 1 2 2 | 20 3 | (-) 1114 | -0.004966 |
| 2 2 5 1 | 1 2 1 3 | 17 6 | (-) 1171 | 0.007655 |
| 2 2 5 1 | 2 2 1 3 | 18 6 | (-) 1172 | -0.003104 |
| 2 2 5 1 | 2 2 2 3 | 20 6 | (-) 1174 | -0.007655 |
| 6 1 1 2 | 3 4 2 1 | 6 10 | (+) 1240 | 0.005133 |
| 6 1 1 2 | 2 5 1 1 | 2 11 | (+) 1256 | -0.003160 |
| 6 1 1 2 | 1 5 2 1 | 4 11 | (+) 1258 | 0.003271 |
| 5 1 2 2 | 5 1 1 1 | 14 7 | (-) 1188 | 0.003135 |
| 5 1 2 2 | 5 5 1 1 | 14 11 | (-) 1268 | -0.006494 |
| 8 1 3 2 | 1 4 1 1 | 16 10 | (+) 1250 | 0.003845 |
| 8 1 3 2 | 1 4 1 1 | 16 10 | (-) 1250 | -0.004866 |
| 2 1 5 2 | 2 3 1 1 | 18 9 | (+) 1232 | 0.003754 |
| 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | -0.011429 |
| 2 1 5 2 | 1 3 2 1 | 19 9 | (+) 1233 | -0.003758 |
| 2 1 5 2 | 1 3 2 1 | 19 9 | (-) 1233 | -0.004709 |
| 2 1 5 2 | 1 4 1 1 | 17 10 | (+) 1251 | 0.003736 |
| 6 4 1 3 | 2 1 1 1 | 2 12 | (-) 1276 | -0.003079 |
| 5 4 2 3 | 3 1 1 1 | 12 12 | (-) 1286 | -0.010621 |
| 6 6 1 5 | 3 3 2 1 | 6 15 | (-) 1340 | 0.010621 |
| 5 6 2 5 | 1 3 1 2 | 10 18 | (+) 1404 | -0.002980 |
| 8 6 3 5 | 1 2 1 1 | 16 14 | (-) 1330 | 0.003079 |
| 2 6 5 5 | 1 2 2 1 | 19 14 | (+) 1333 | 0.007920 |
| 2 6 5 5 | 2 3 1 2 | 18 18 | (-) 1412 | 0.005263 |
| 7 3 1 1 | 1 2 1 2 | 1 4 | (-) 1475 | -0.011135 |
| 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 1476 | -0.003345 |
| 7 3 1 1 | 1 2 2 2 | 4 4 | (-) 1478 | -0.011135 |
| 7 3 1 1 | 2 2 2 2 | 5 4 | (-) 1479 | -0.003306 |
| 7 3 1 1 | 2 1 1 3 | 2 5 | (-) 1496 | -0.002996 |
| 8 3 2 1 | 1 2 1 2 | 10 4 | (-) 1484 | -0.006109 |
| 5 3 3 1 | 1 2 1 2 | 11 4 | (-) 1485 | -0.003772 |
| 5 3 3 1 | 2 2 1 3 | 12 6 | (+) 1526 | -0.003286 |
| 5 3 3 1 | 4 2 1 3 | 14 6 | (-) 1528 | -0.004082 |
| 5 3 3 1 | 5 2 1 3 | 15 6 | (-) 1529 | -0.007655 |
| 5 3 3 1 | 6 2 1 3 | 16 6 | (-) 1530 | -0.004549 |
| 3 3 5 1 | 1 1 1 2 | 17 3 | (-) 1471 | 0.004555 |
| 3 3 5 1 | 2 1 1 2 | 18 3 | (-) 1472 | 0.004643 |
| 3 3 5 1 | 1 1 2 2 | 19 3 | (-) 1473 | -0.003478 |
| 3 3 5 1 | 2 1 2 2 | 20 3 | (-) 1474 | -0.004966 |
| 3 3 5 1 | 1 2 2 2 | 19 4 | (-) 1493 | -0.002996 |
| 3 3 5 1 | 1 2 1 3 | 17 6 | (-) 1531 | 0.003065 |
| 3 3 5 1 | 2 2 1 3 | 18 6 | (-) 1532 | -0.007655 |
| 3 3 5 1 | 1 2 2 3 | 19 6 | (-) 1533 | -0.003104 |
| 5 4 3 2 | 5 1 1 1 | 15 7 | (-) 1549 | 0.003135 |
| 7 1 1 3 | 2 2 3 1 | 8 9 | (-) 1582 | 0.003079 |
| 7 1 1 3 | 1 4 2 1 | 4 11 | (+) 1618 | 0.005133 |
| 7 1 1 3 | 2 5 1 1 | 2 12 | (+) 1636 | 0.003271 |
| 5 1 3 3 | 6 3 1 1 | 16 10 | (+) 1610 | 0.003754 |
| 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | -0.011429 |
| 5 1 3 3 | 4 4 1 1 | 14 11 | (+) 1628 | 0.003845 |
| 5 1 3 3 | 4 4 1 1 | 14 11 | (-) 1628 | -0.004866 |
| 5 1 3 3 | 5 4 1 1 | 15 11 | (+) 1629 | 0.003736 |
| 5 1 3 3 | 2 5 1 1 | 12 12 | (-) 1646 | -0.006494 |
| 3 1 5 3 | 2 2 1 1 | 18 9 | (-) 1592 | 0.010621 |
| 3 1 5 3 | 1 3 1 1 | 17 10 | (+) 1611 | -0.003758 |
| 3 1 5 3 | 1 3 1 1 | 17 10 | (-) 1611 | -0.004709 |
| 3 1 5 3 | 2 4 2 1 | 20 11 | (+) 1634 | -0.003160 |
| 3 1 5 3 | 2 5 2 1 | 20 12 | (-) 1654 | 0.003079 |
| 7 7 1 5 | 1 1 1 1 | 1 13 | (+) 1655 | -0.007920 |
| 8 7 2 5 | 1 1 1 1 | 10 13 | (-) 1664 | 0.010621 |
| 5 7 3 5 | 1 3 1 2 | 11 18 | (+) 1765 | -0.002980 |
| 3 7 5 5 | 2 3 1 2 | 18 18 | (-) 1772 | 0.005263 |
| 6 4 3 1 | 1 1 1 3 | 7 3 | (+) 1803 | -0.003760 |
| 8 2 1 3 | 1 1 1 1 | 1 6 | (+) 1830 | -0.003760 |
| 8 2 1 3 | 1 2 1 1 | 1 7 | (+) 1841 | -0.010210 |
| 8 2 1 3 | 1 2 2 1 | 2 7 | (+) 1842 | 0.003848 |
| 7 2 2 3 | 1 1 1 1 | 4 6 | (+) 1833 | 0.009822 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9818
Printed all single excitations greater than 0.199482
Printed all double excitations greater than 0.002877
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.6472 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4576 %
Double Excitation Contribution (+/-): 0.0951 % / 0.4472 %
||T1||/||T2|| : 13.5415
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 19 | | 0.695694 |
| 7 3 | 1 1 | 22 | | -0.695694 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 2 2 3 3 | 14 12 | (-) 388 | -0.003101 |
| 5 1 1 1 | 4 2 3 3 | 16 12 | (-) 390 | 0.003101 |
| 5 1 1 1 | 5 3 2 3 | 11 13 | (-) 419 | 0.003963 |
| 5 1 1 1 | 6 3 2 3 | 12 13 | (-) 420 | -0.004622 |
| 5 1 1 1 | 1 3 3 3 | 13 13 | (-) 421 | -0.003963 |
| 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 422 | 0.004622 |
| 1 1 5 1 | 2 3 1 2 | 26 8 | (-) 264 | -0.003489 |
| 1 1 5 1 | 4 3 1 2 | 28 8 | (-) 266 | 0.003489 |
| 6 2 2 2 | 2 2 1 1 | 20 17 | (+) 564 | -0.004517 |
| 7 2 3 2 | 1 2 1 1 | 22 17 | (+) 566 | 0.003934 |
| 1 2 5 2 | 1 2 1 1 | 25 17 | (+) 569 | 0.003762 |
| 1 2 5 2 | 1 2 1 1 | 25 17 | (-) 569 | -0.007363 |
| 1 2 5 2 | 1 2 2 1 | 30 17 | (-) 574 | 0.011593 |
| 1 2 5 2 | 4 2 2 1 | 33 17 | (-) 577 | 0.012729 |
| 5 3 1 3 | 6 1 1 1 | 6 18 | (-) 584 | 0.004752 |
| 5 3 1 3 | 2 1 2 1 | 8 18 | (-) 586 | 0.003766 |
| 5 3 1 3 | 3 2 1 1 | 3 19 | (-) 615 | -0.006339 |
| 5 3 1 3 | 4 2 1 1 | 4 19 | (-) 616 | 0.004713 |
| 7 3 3 3 | 1 1 1 1 | 22 18 | (+) 600 | -0.003590 |
| 7 3 3 3 | 1 1 1 1 | 22 18 | (-) 600 | 0.003584 |
| 7 3 3 3 | 2 1 1 1 | 23 18 | (+) 601 | 0.005250 |
| 7 3 3 3 | 2 1 1 1 | 23 18 | (-) 601 | -0.008196 |
| 1 3 5 3 | 4 1 1 1 | 28 18 | (-) 606 | -0.003023 |
| 1 3 5 3 | 5 1 1 1 | 29 18 | (-) 607 | -0.013245 |
| 1 3 5 3 | 1 1 2 1 | 30 18 | (-) 608 | 0.004758 |
| 1 3 5 3 | 2 2 1 1 | 26 19 | (-) 638 | 0.003334 |
| 5 5 1 5 | 5 1 2 1 | 11 20 | (+) 657 | 0.004517 |
| 5 5 1 5 | 1 1 3 1 | 13 20 | (+) 659 | 0.003934 |
| 5 5 1 5 | 4 1 3 1 | 16 20 | (+) 662 | -0.003762 |
| 5 5 1 5 | 4 1 3 1 | 16 20 | (-) 662 | 0.007363 |
| 5 5 1 5 | 1 2 3 1 | 13 21 | (+) 693 | 0.003590 |
| 5 5 1 5 | 1 2 3 1 | 13 21 | (-) 693 | -0.003584 |
| 5 5 1 5 | 2 2 3 1 | 14 21 | (+) 694 | -0.005250 |
| 5 5 1 5 | 2 2 3 1 | 14 21 | (-) 694 | 0.008196 |
| 5 5 1 5 | 6 2 3 1 | 18 21 | (+) 698 | -0.003454 |
| 5 5 1 5 | 6 2 3 1 | 18 21 | (-) 698 | 0.013245 |
| 5 5 1 5 | 3 3 3 1 | 15 22 | (-) 729 | -0.003334 |
| 6 5 2 5 | 3 1 1 1 | 21 20 | (+) 667 | 0.007286 |
| 6 5 2 5 | 1 2 1 1 | 19 21 | (+) 699 | -0.002992 |
| 6 5 2 5 | 1 2 1 1 | 19 21 | (-) 699 | -0.004758 |
| 6 5 2 5 | 3 2 1 1 | 21 21 | (-) 701 | 0.003023 |
| 7 5 3 5 | 1 1 1 1 | 22 20 | (+) 668 | -0.004122 |
| 7 5 3 5 | 1 1 1 1 | 22 20 | (-) 668 | -0.012729 |
| 7 5 3 5 | 2 1 1 1 | 23 20 | (-) 669 | -0.011593 |
| 1 5 5 5 | 2 1 2 1 | 31 20 | (-) 677 | -0.004752 |
| 1 5 5 5 | 4 1 2 1 | 33 20 | (-) 679 | -0.003766 |
| 1 5 5 5 | 4 2 1 1 | 28 21 | (-) 708 | 0.006339 |
| 1 5 5 5 | 5 2 1 1 | 29 21 | (-) 709 | -0.004713 |
| 1 5 5 5 | 4 3 1 2 | 28 28 | (-) 946 | -0.004734 |
| 1 5 5 5 | 5 3 1 2 | 29 28 | (-) 947 | 0.004520 |
| 1 5 5 5 | 1 3 2 2 | 30 28 | (-) 948 | 0.004734 |
| 1 5 5 5 | 2 3 2 2 | 31 28 | (-) 949 | -0.004520 |
| 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 1115 | -0.003364 |
| 6 2 1 1 | 3 2 1 2 | 3 4 | (-) 1117 | 0.011344 |
| 6 2 1 1 | 1 2 2 2 | 4 4 | (-) 1118 | -0.003359 |
| 6 2 1 1 | 3 2 2 2 | 6 4 | (-) 1120 | -0.005171 |
| 6 2 1 1 | 1 1 1 3 | 1 5 | (-) 1135 | 0.003026 |
| 5 2 2 1 | 1 2 1 2 | 10 4 | (-) 1124 | -0.005893 |
| 5 2 2 1 | 2 2 1 2 | 11 4 | (-) 1125 | -0.003955 |
| 5 2 2 1 | 3 2 1 3 | 12 6 | (+) 1166 | -0.003588 |
| 5 2 2 1 | 5 2 1 3 | 14 6 | (-) 1168 | -0.004188 |
| 5 2 2 1 | 6 2 1 3 | 15 6 | (-) 1169 | -0.004494 |
| 8 2 3 1 | 1 2 1 3 | 16 6 | (-) 1170 | 0.003252 |
| 2 2 5 1 | 1 1 1 2 | 17 3 | (-) 1111 | 0.004675 |
| 2 2 5 1 | 2 1 1 2 | 18 3 | (-) 1112 | 0.004722 |
| 2 2 5 1 | 1 1 2 2 | 19 3 | (-) 1113 | -0.003528 |
| 2 2 5 1 | 2 1 2 2 | 20 3 | (-) 1114 | -0.004916 |
| 2 2 5 1 | 1 2 1 3 | 17 6 | (-) 1171 | 0.007593 |
| 2 2 5 1 | 2 2 1 3 | 18 6 | (-) 1172 | -0.003117 |
| 6 1 1 2 | 3 4 2 1 | 6 10 | (+) 1240 | 0.005016 |
| 6 1 1 2 | 2 5 1 1 | 2 11 | (+) 1256 | -0.002954 |
| 6 1 1 2 | 1 5 2 1 | 4 11 | (+) 1258 | 0.003179 |
| 5 1 2 2 | 5 1 1 1 | 14 7 | (-) 1188 | 0.003137 |
| 5 1 2 2 | 5 3 1 1 | 14 9 | (-) 1228 | -0.004991 |
| 5 1 2 2 | 3 4 1 1 | 12 10 | (-) 1246 | -0.004098 |
| 5 1 2 2 | 1 5 1 1 | 10 11 | (-) 1264 | -0.004654 |
| 5 1 2 2 | 5 5 1 1 | 14 11 | (-) 1268 | -0.006644 |
| 8 1 3 2 | 1 4 1 1 | 16 10 | (+) 1250 | 0.003321 |
| 8 1 3 2 | 1 4 1 1 | 16 10 | (-) 1250 | -0.005091 |
| 2 1 5 2 | 2 3 1 1 | 18 9 | (+) 1232 | 0.004167 |
| 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | -0.012017 |
| 2 1 5 2 | 1 3 2 1 | 19 9 | (+) 1233 | -0.003852 |
| 2 1 5 2 | 1 3 2 1 | 19 9 | (-) 1233 | -0.004804 |
| 2 1 5 2 | 1 4 1 1 | 17 10 | (+) 1251 | 0.003416 |
| 6 4 1 3 | 2 1 3 1 | 8 12 | (-) 1282 | -0.003698 |
| 5 4 2 3 | 3 1 1 1 | 12 12 | (-) 1286 | -0.010399 |
| 8 6 3 5 | 1 2 1 1 | 16 14 | (-) 1330 | -0.003256 |
| 2 6 5 5 | 1 2 2 1 | 19 14 | (-) 1333 | 0.004083 |
| 2 6 5 5 | 2 3 1 2 | 18 18 | (-) 1412 | 0.005179 |
| 7 3 1 1 | 1 2 1 2 | 1 4 | (-) 1475 | 0.005171 |
| 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 1476 | 0.003364 |
| 7 3 1 1 | 1 2 2 2 | 4 4 | (-) 1478 | 0.011344 |
| 7 3 1 1 | 2 2 2 2 | 5 4 | (-) 1479 | 0.003359 |
| 7 3 1 1 | 2 1 1 3 | 2 5 | (-) 1496 | 0.003026 |
| 8 3 2 1 | 1 2 1 2 | 10 4 | (-) 1484 | 0.005893 |
| 5 3 3 1 | 1 2 1 2 | 11 4 | (-) 1485 | 0.003955 |
| 5 3 3 1 | 2 2 1 3 | 12 6 | (+) 1526 | 0.003588 |
| 5 3 3 1 | 4 2 1 3 | 14 6 | (-) 1528 | 0.004188 |
| 5 3 3 1 | 6 2 1 3 | 16 6 | (-) 1530 | 0.004494 |
| 3 3 5 1 | 1 1 1 2 | 17 3 | (-) 1471 | -0.004675 |
| 3 3 5 1 | 2 1 1 2 | 18 3 | (-) 1472 | -0.004722 |
| 3 3 5 1 | 1 1 2 2 | 19 3 | (-) 1473 | 0.003528 |
| 3 3 5 1 | 2 1 2 2 | 20 3 | (-) 1474 | 0.004916 |
| 3 3 5 1 | 1 2 1 3 | 17 6 | (-) 1531 | -0.003252 |
| 3 3 5 1 | 2 2 1 3 | 18 6 | (-) 1532 | 0.007593 |
| 3 3 5 1 | 1 2 2 3 | 19 6 | (-) 1533 | 0.003117 |
| 5 4 3 2 | 5 1 1 1 | 15 7 | (-) 1549 | -0.003137 |
| 7 1 1 3 | 2 2 3 1 | 8 9 | (-) 1582 | 0.003256 |
| 7 1 1 3 | 1 3 3 1 | 7 10 | (-) 1601 | 0.004991 |
| 7 1 1 3 | 1 4 2 1 | 4 11 | (+) 1618 | -0.005016 |
| 7 1 1 3 | 2 4 2 1 | 5 11 | (-) 1619 | 0.004098 |
| 7 1 1 3 | 2 5 1 1 | 2 12 | (+) 1636 | -0.003179 |
| 7 1 1 3 | 3 5 1 1 | 3 12 | (-) 1637 | 0.004654 |
| 5 1 3 3 | 2 2 1 1 | 12 9 | (-) 1586 | 0.004083 |
| 5 1 3 3 | 6 3 1 1 | 16 10 | (+) 1610 | -0.004167 |
| 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | 0.012017 |
| 5 1 3 3 | 4 4 1 1 | 14 11 | (+) 1628 | -0.003321 |
| 5 1 3 3 | 4 4 1 1 | 14 11 | (-) 1628 | 0.005091 |
| 5 1 3 3 | 5 4 1 1 | 15 11 | (+) 1629 | -0.003416 |
| 5 1 3 3 | 2 5 1 1 | 12 12 | (-) 1646 | 0.006644 |
| 3 1 5 3 | 1 3 1 1 | 17 10 | (+) 1611 | 0.003852 |
| 3 1 5 3 | 1 3 1 1 | 17 10 | (-) 1611 | 0.004804 |
| 3 1 5 3 | 2 4 2 1 | 20 11 | (+) 1634 | 0.002954 |
| 7 7 1 5 | 1 1 1 1 | 1 13 | (-) 1655 | -0.003698 |
| 8 7 2 5 | 1 1 1 1 | 10 13 | (-) 1664 | -0.010399 |
| 3 7 5 5 | 2 3 1 2 | 18 18 | (-) 1772 | -0.005179 |
| 6 4 3 1 | 1 1 1 3 | 7 3 | (+) 1803 | 0.004656 |
| 6 4 3 1 | 1 1 1 3 | 7 3 | (-) 1803 | 0.006736 |
| 6 4 3 1 | 2 1 1 3 | 8 3 | (+) 1804 | 0.003247 |
| 6 4 3 1 | 2 1 1 3 | 8 3 | (-) 1804 | 0.004604 |
| 4 4 5 1 | 1 1 2 3 | 11 3 | (-) 1807 | -0.003826 |
| 8 3 1 2 | 1 1 3 1 | 3 4 | (+) 1810 | 0.003886 |
| 8 3 1 2 | 1 1 3 1 | 3 4 | (-) 1810 | 0.006865 |
| 6 3 3 2 | 3 1 1 1 | 9 4 | (-) 1816 | -0.003545 |
| 8 2 1 3 | 1 1 1 1 | 1 6 | (+) 1830 | -0.004656 |
| 8 2 1 3 | 1 1 1 1 | 1 6 | (-) 1830 | -0.006736 |
| 8 2 1 3 | 1 1 2 1 | 2 6 | (+) 1831 | -0.003247 |
| 8 2 1 3 | 1 1 2 1 | 2 6 | (-) 1831 | -0.004604 |
| 8 2 1 3 | 1 1 3 1 | 3 6 | (+) 1832 | 0.007286 |
| 8 2 1 3 | 1 1 3 1 | 3 6 | (-) 1832 | 0.003826 |
| 8 2 1 3 | 1 2 1 1 | 1 7 | (+) 1841 | -0.003454 |
| 8 2 1 3 | 1 2 1 1 | 1 7 | (-) 1841 | 0.003545 |
| 8 2 1 3 | 1 2 2 1 | 2 7 | (+) 1842 | -0.002992 |
| 7 2 2 3 | 1 1 1 1 | 4 6 | (+) 1833 | -0.004122 |
| 6 2 3 3 | 2 1 1 1 | 8 6 | (+) 1837 | -0.003886 |
| 6 2 3 3 | 2 1 1 1 | 8 6 | (-) 1837 | -0.006865 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9861
Printed all single excitations greater than 0.199457
Printed all double excitations greater than 0.002946
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.418129
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.418187 11.379448
Converged root to diff. -0.000059 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -108.760755611019391
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.3794 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4831 %
Double Excitation Contribution (+/-): 0.1272 % / 0.3896 %
||T1||/||T2|| : 13.8731
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 19 | | 0.692664 |
| 7 3 | 1 1 | 22 | | 0.692664 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 2 2 3 3 | 14 12 | (-) 388 | -0.003262 |
| 5 1 1 1 | 4 2 3 3 | 16 12 | (-) 390 | -0.003262 |
| 5 1 1 1 | 5 3 2 3 | 11 13 | (-) 419 | 0.004047 |
| 5 1 1 1 | 6 3 2 3 | 12 13 | (-) 420 | -0.004610 |
| 5 1 1 1 | 1 3 3 3 | 13 13 | (-) 421 | 0.004047 |
| 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 422 | -0.004610 |
| 1 1 5 1 | 2 3 1 2 | 26 8 | (-) 264 | -0.003412 |
| 1 1 5 1 | 4 3 1 2 | 28 8 | (-) 266 | -0.003412 |
| 6 2 2 2 | 2 2 1 1 | 20 17 | (+) 564 | -0.004238 |
| 7 2 3 2 | 1 2 1 1 | 22 17 | (+) 566 | 0.003757 |
| 1 2 5 2 | 1 2 1 1 | 25 17 | (+) 569 | 0.003621 |
| 1 2 5 2 | 1 2 1 1 | 25 17 | (-) 569 | -0.006506 |
| 1 2 5 2 | 1 2 2 1 | 30 17 | (-) 574 | 0.011655 |
| 1 2 5 2 | 3 2 2 1 | 32 17 | (-) 576 | 0.009206 |
| 5 3 1 3 | 6 1 1 1 | 6 18 | (-) 584 | 0.003091 |
| 5 3 1 3 | 2 1 2 1 | 8 18 | (-) 586 | 0.003418 |
| 5 3 1 3 | 3 2 1 1 | 3 19 | (-) 615 | -0.006808 |
| 5 3 1 3 | 4 2 1 1 | 4 19 | (-) 616 | 0.004403 |
| 7 3 3 3 | 1 1 1 1 | 22 18 | (+) 600 | -0.003368 |
| 7 3 3 3 | 1 1 1 1 | 22 18 | (-) 600 | 0.003825 |
| 7 3 3 3 | 2 1 1 1 | 23 18 | (+) 601 | 0.005425 |
| 7 3 3 3 | 2 1 1 1 | 23 18 | (-) 601 | -0.008298 |
| 1 3 5 3 | 4 1 1 1 | 28 18 | (-) 606 | -0.003115 |
| 5 5 1 5 | 5 1 2 1 | 11 20 | (+) 657 | -0.004238 |
| 5 5 1 5 | 1 1 3 1 | 13 20 | (+) 659 | -0.003757 |
| 5 5 1 5 | 4 1 3 1 | 16 20 | (+) 662 | 0.003621 |
| 5 5 1 5 | 4 1 3 1 | 16 20 | (-) 662 | -0.006506 |
| 5 5 1 5 | 1 2 3 1 | 13 21 | (+) 693 | -0.003368 |
| 5 5 1 5 | 1 2 3 1 | 13 21 | (-) 693 | 0.003825 |
| 5 5 1 5 | 2 2 3 1 | 14 21 | (+) 694 | 0.005425 |
| 5 5 1 5 | 2 2 3 1 | 14 21 | (-) 694 | -0.008298 |
| 5 5 1 5 | 6 2 3 1 | 18 21 | (+) 698 | 0.010204 |
| 6 5 2 5 | 3 1 1 1 | 21 20 | (-) 667 | 0.009206 |
| 6 5 2 5 | 1 2 1 1 | 19 21 | (+) 699 | -0.003846 |
| 6 5 2 5 | 3 2 1 1 | 21 21 | (-) 701 | -0.003115 |
| 7 5 3 5 | 1 1 1 1 | 22 20 | (+) 668 | -0.009821 |
| 7 5 3 5 | 2 1 1 1 | 23 20 | (-) 669 | 0.011655 |
| 1 5 5 5 | 2 1 2 1 | 31 20 | (-) 677 | 0.003091 |
| 1 5 5 5 | 4 1 2 1 | 33 20 | (-) 679 | 0.003418 |
| 1 5 5 5 | 4 2 1 1 | 28 21 | (-) 708 | -0.006808 |
| 1 5 5 5 | 5 2 1 1 | 29 21 | (-) 709 | 0.004403 |
| 1 5 5 5 | 4 3 1 2 | 28 28 | (-) 946 | -0.004950 |
| 1 5 5 5 | 5 3 1 2 | 29 28 | (-) 947 | 0.004713 |
| 1 5 5 5 | 1 3 2 2 | 30 28 | (-) 948 | -0.004950 |
| 1 5 5 5 | 2 3 2 2 | 31 28 | (-) 949 | 0.004713 |
| 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 1115 | -0.003342 |
| 6 2 1 1 | 3 2 1 2 | 3 4 | (-) 1117 | 0.011132 |
| 6 2 1 1 | 1 2 2 2 | 4 4 | (-) 1118 | -0.003306 |
| 6 2 1 1 | 3 2 2 2 | 6 4 | (-) 1120 | -0.011132 |
| 6 2 1 1 | 1 1 1 3 | 1 5 | (-) 1135 | 0.002996 |
| 6 2 1 1 | 1 1 2 3 | 4 5 | (-) 1138 | -0.002996 |
| 5 2 2 1 | 1 2 1 2 | 10 4 | (-) 1124 | -0.006106 |
| 5 2 2 1 | 2 2 1 2 | 11 4 | (-) 1125 | -0.003771 |
| 5 2 2 1 | 3 2 1 3 | 12 6 | (+) 1166 | -0.003284 |
| 5 2 2 1 | 5 2 1 3 | 14 6 | (-) 1168 | -0.004082 |
| 5 2 2 1 | 6 2 1 3 | 15 6 | (-) 1169 | -0.004546 |
| 8 2 3 1 | 1 2 1 3 | 16 6 | (-) 1170 | 0.003063 |
| 2 2 5 1 | 1 1 1 2 | 17 3 | (-) 1111 | 0.004551 |
| 2 2 5 1 | 2 1 1 2 | 18 3 | (-) 1112 | 0.004641 |
| 2 2 5 1 | 1 1 2 2 | 19 3 | (-) 1113 | -0.003475 |
| 2 2 5 1 | 2 1 2 2 | 20 3 | (-) 1114 | -0.004965 |
| 2 2 5 1 | 1 2 1 3 | 17 6 | (-) 1171 | 0.007654 |
| 2 2 5 1 | 2 2 1 3 | 18 6 | (-) 1172 | -0.003104 |
| 2 2 5 1 | 2 2 2 3 | 20 6 | (-) 1174 | -0.007654 |
| 6 1 1 2 | 3 4 2 1 | 6 10 | (+) 1240 | 0.005134 |
| 6 1 1 2 | 2 5 1 1 | 2 11 | (+) 1256 | -0.003159 |
| 6 1 1 2 | 1 5 2 1 | 4 11 | (+) 1258 | 0.003270 |
| 5 1 2 2 | 5 1 1 1 | 14 7 | (-) 1188 | 0.003134 |
| 5 1 2 2 | 5 5 1 1 | 14 11 | (-) 1268 | -0.006493 |
| 8 1 3 2 | 1 4 1 1 | 16 10 | (+) 1250 | 0.003843 |
| 8 1 3 2 | 1 4 1 1 | 16 10 | (-) 1250 | -0.004865 |
| 2 1 5 2 | 2 3 1 1 | 18 9 | (+) 1232 | 0.003752 |
| 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | -0.011423 |
| 2 1 5 2 | 1 3 2 1 | 19 9 | (+) 1233 | -0.003756 |
| 2 1 5 2 | 1 3 2 1 | 19 9 | (-) 1233 | -0.004707 |
| 2 1 5 2 | 1 4 1 1 | 17 10 | (+) 1251 | 0.003732 |
| 6 4 1 3 | 2 1 1 1 | 2 12 | (-) 1276 | -0.003078 |
| 5 4 2 3 | 3 1 1 1 | 12 12 | (-) 1286 | -0.010619 |
| 6 6 1 5 | 3 3 2 1 | 6 15 | (-) 1340 | 0.010619 |
| 5 6 2 5 | 1 3 1 2 | 10 18 | (+) 1404 | -0.002979 |
| 8 6 3 5 | 1 2 1 1 | 16 14 | (-) 1330 | 0.003078 |
| 2 6 5 5 | 1 2 2 1 | 19 14 | (+) 1333 | 0.007916 |
| 2 6 5 5 | 2 3 1 2 | 18 18 | (-) 1412 | 0.005263 |
| 7 3 1 1 | 1 2 1 2 | 1 4 | (-) 1475 | -0.011132 |
| 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 1476 | -0.003342 |
| 7 3 1 1 | 1 2 2 2 | 4 4 | (-) 1478 | -0.011132 |
| 7 3 1 1 | 2 2 2 2 | 5 4 | (-) 1479 | -0.003306 |
| 7 3 1 1 | 2 1 1 3 | 2 5 | (-) 1496 | -0.002996 |
| 8 3 2 1 | 1 2 1 2 | 10 4 | (-) 1484 | -0.006106 |
| 5 3 3 1 | 1 2 1 2 | 11 4 | (-) 1485 | -0.003771 |
| 5 3 3 1 | 2 2 1 3 | 12 6 | (+) 1526 | -0.003284 |
| 5 3 3 1 | 4 2 1 3 | 14 6 | (-) 1528 | -0.004082 |
| 5 3 3 1 | 5 2 1 3 | 15 6 | (-) 1529 | -0.007654 |
| 5 3 3 1 | 6 2 1 3 | 16 6 | (-) 1530 | -0.004546 |
| 3 3 5 1 | 1 1 1 2 | 17 3 | (-) 1471 | 0.004551 |
| 3 3 5 1 | 2 1 1 2 | 18 3 | (-) 1472 | 0.004641 |
| 3 3 5 1 | 1 1 2 2 | 19 3 | (-) 1473 | -0.003475 |
| 3 3 5 1 | 2 1 2 2 | 20 3 | (-) 1474 | -0.004965 |
| 3 3 5 1 | 1 2 2 2 | 19 4 | (-) 1493 | -0.002996 |
| 3 3 5 1 | 1 2 1 3 | 17 6 | (-) 1531 | 0.003063 |
| 3 3 5 1 | 2 2 1 3 | 18 6 | (-) 1532 | -0.007654 |
| 3 3 5 1 | 1 2 2 3 | 19 6 | (-) 1533 | -0.003104 |
| 5 4 3 2 | 5 1 1 1 | 15 7 | (-) 1549 | 0.003134 |
| 7 1 1 3 | 2 2 3 1 | 8 9 | (-) 1582 | 0.003078 |
| 7 1 1 3 | 1 4 2 1 | 4 11 | (+) 1618 | 0.005134 |
| 7 1 1 3 | 2 5 1 1 | 2 12 | (+) 1636 | 0.003270 |
| 5 1 3 3 | 6 3 1 1 | 16 10 | (+) 1610 | 0.003752 |
| 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | -0.011423 |
| 5 1 3 3 | 4 4 1 1 | 14 11 | (+) 1628 | 0.003843 |
| 5 1 3 3 | 4 4 1 1 | 14 11 | (-) 1628 | -0.004865 |
| 5 1 3 3 | 5 4 1 1 | 15 11 | (+) 1629 | 0.003732 |
| 5 1 3 3 | 2 5 1 1 | 12 12 | (-) 1646 | -0.006493 |
| 3 1 5 3 | 2 2 1 1 | 18 9 | (-) 1592 | 0.010619 |
| 3 1 5 3 | 1 3 1 1 | 17 10 | (+) 1611 | -0.003756 |
| 3 1 5 3 | 1 3 1 1 | 17 10 | (-) 1611 | -0.004707 |
| 3 1 5 3 | 2 4 2 1 | 20 11 | (+) 1634 | -0.003159 |
| 3 1 5 3 | 2 5 2 1 | 20 12 | (-) 1654 | 0.003078 |
| 7 7 1 5 | 1 1 1 1 | 1 13 | (+) 1655 | -0.007916 |
| 8 7 2 5 | 1 1 1 1 | 10 13 | (-) 1664 | 0.010619 |
| 5 7 3 5 | 1 3 1 2 | 11 18 | (+) 1765 | -0.002979 |
| 3 7 5 5 | 2 3 1 2 | 18 18 | (-) 1772 | 0.005263 |
| 6 4 3 1 | 1 1 1 3 | 7 3 | (+) 1803 | -0.003757 |
| 8 2 1 3 | 1 1 1 1 | 1 6 | (+) 1830 | -0.003757 |
| 8 2 1 3 | 1 2 1 1 | 1 7 | (+) 1841 | -0.010204 |
| 8 2 1 3 | 1 2 2 1 | 2 7 | (+) 1842 | 0.003846 |
| 7 2 2 3 | 1 1 1 1 | 4 6 | (+) 1833 | 0.009821 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9818
Printed all single excitations greater than 0.199482
Printed all double excitations greater than 0.002876
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1630
Converging for 3 roots.
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CC3 excitation energies with Omega= 1.060706
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4406256708 11.9900344199
2 0.9584171055 26.0798560913
3 1.0132582027 27.5721582562
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -108.738316978398800
@@ 6 2 -108.220525543656407
@@ 6 3 -108.165684446511179
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.9900 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3199 %
Double Excitation Contribution : 6.6801 %
||T1||/||T2|| : 3.7376
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 7 | | 0.956489 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.164815 |
| 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.105716 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.059986 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9782
Printed all single excitations greater than 0.193204
Printed all double excitations greater than 0.051692
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.0799 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2168 %
Double Excitation Contribution : 8.7832 %
||T1||/||T2|| : 3.2226
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 10 | | 0.945924 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.143395 |
| 5 1 2 1 | 3 1 1 3 | 12 11 | 824 | 0.059558 |
| 5 1 2 1 | 1 5 1 3 | 10 15 | 902 | 0.059890 |
| 6 2 1 2 | 2 1 2 1 | 5 16 | 917 | -0.086819 |
| 7 4 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.095483 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9691
Printed all single excitations greater than 0.191015
Printed all double excitations greater than 0.059273
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.5722 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 30.7112 %
Double Excitation Contribution : 69.2888 %
||T1||/||T2|| : 0.6658
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 19 | | 0.278363 |
| 5 2 | 1 1 | 10 | | -0.167378 |
| 6 1 | 1 2 | 4 | | 0.421770 |
| 6 1 | 1 3 | 7 | | -0.111644 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.581657 |
| 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.172546 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.503508 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9578
Printed all single excitations greater than 0.110835
Printed all double excitations greater than 0.166480
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.013258
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.440656 11.990866
2 0.958583 26.084372
3 1.014268 27.599624
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.014268
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.440656 11.990859
2 0.958580 26.084287
3 1.014247 27.599062
Converged root to diff. 0.000021 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -108.164695733968202
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.9909 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3429 %
Double Excitation Contribution : 6.6571 %
||T1||/||T2|| : 3.7445
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 7 | | 0.956611 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.164461 |
| 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.105464 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.059858 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9782
Printed all single excitations greater than 0.193228
Printed all double excitations greater than 0.051603
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.0843 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2992 %
Double Excitation Contribution : 8.7008 %
||T1||/||T2|| : 3.2393
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 10 | | 0.946467 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.141620 |
| 5 1 2 1 | 3 1 1 3 | 12 11 | 824 | 0.059386 |
| 5 1 2 1 | 1 5 1 3 | 10 15 | 902 | 0.059848 |
| 6 2 1 2 | 2 1 2 1 | 5 16 | 917 | -0.086742 |
| 7 4 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.095154 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9693
Printed all single excitations greater than 0.191101
Printed all double excitations greater than 0.058994
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.5991 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 30.9970 %
Double Excitation Contribution : 69.0030 %
||T1||/||T2|| : 0.6702
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 19 | | 0.282731 |
| 5 2 | 1 1 | 10 | | -0.165104 |
| 6 1 | 1 2 | 4 | | 0.423028 |
| 6 1 | 1 3 | 7 | | -0.111363 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.580683 |
| 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.172157 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.501964 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9578
Printed all single excitations greater than 0.111350
Printed all double excitations greater than 0.166136
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= 0.958580
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.440693 11.991865
2 0.958767 26.089367
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= 0.958767
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.440693 11.991863
2 0.958766 26.089352
Converged root to diff. 0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -108.220176578568712
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.9919 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3688 %
Double Excitation Contribution : 6.6312 %
||T1||/||T2|| : 3.7524
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 7 | | 0.956748 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.164055 |
| 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.105176 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.059711 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9782
Printed all single excitations greater than 0.193255
Printed all double excitations greater than 0.051502
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.0894 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3890 %
Double Excitation Contribution : 8.6110 %
||T1||/||T2|| : 3.2578
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 10 | | 0.947061 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.139671 |
| 5 1 2 1 | 3 1 1 3 | 12 11 | 824 | 0.059206 |
| 5 1 2 1 | 1 5 1 3 | 10 15 | 902 | 0.059797 |
| 6 2 1 2 | 2 1 2 1 | 5 16 | 917 | -0.086651 |
| 7 4 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.094753 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9695
Printed all single excitations greater than 0.191195
Printed all double excitations greater than 0.058689
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.440693
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.441061 12.001887
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.441061
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.441061 12.001882
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -108.737881572609041
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.0019 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.5649 %
Double Excitation Contribution : 6.4351 %
||T1||/||T2|| : 3.8131
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 7 | | 0.957788 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.160999 |
| 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.102946 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.058632 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9784
Printed all single excitations greater than 0.193458
Printed all double excitations greater than 0.050735
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3240
Converging for 3 roots.
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CC3 excitation energies with Omega= 1.028331
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3827108729 10.4140926025
2 0.9362400609 25.4763880094
3 0.9538350292 25.9551714532
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -108.796231776311544
@@ 6 2 -108.242702588280466
@@ 6 3 -108.225107619937177
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.4141 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6666 %
Double Excitation Contribution (+/-): 0.2565 % / 1.0769 %
||T1||/||T2|| : 8.6019
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 7 | | 0.981816 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | 0.033021 |
| 6 4 2 3 | 2 1 1 1 | 20 12 | (-) 394 | 0.059116 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | -0.032751 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | (-) 1536 | -0.026558 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9851
Printed all single excitations greater than 0.198662
Printed all double excitations greater than 0.023095
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.4764 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4025 %
Double Excitation Contribution (+/-): 0.8731 % / 4.7244 %
||T1||/||T2|| : 4.1067
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 10 | | 0.961485 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | -0.146835 |
| 7 4 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.049215 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | -0.077353 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | (-) 1536 | -0.094099 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9815
Printed all single excitations greater than 0.194322
Printed all double excitations greater than 0.047318
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.9552 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 41.2366 %
Double Excitation Contribution (+/-): 10.7781 % / 47.9853 %
||T1||/||T2|| : 0.8377
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 19 | | 0.224036 |
| 5 2 | 1 1 | 10 | | 0.521793 |
| 6 1 | 1 2 | 4 | | -0.276530 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | 0.394828 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | 0.316498 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | (-) 1536 | 0.521187 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9626
Printed all single excitations greater than 0.128431
Printed all double excitations greater than 0.153315
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= 0.953835
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.382778 10.415922
2 0.936653 25.487637
3 0.955512 26.000800
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= 0.955512
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.382779 10.415937
2 0.936648 25.487481
3 0.955479 25.999910
Converged root to diff. 0.000033 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -108.223463524018626
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.4159 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6720 %
Double Excitation Contribution (+/-): 0.2555 % / 1.0725 %
||T1||/||T2|| : 8.6198
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 7 | | 0.981847 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | 0.032935 |
| 6 4 2 3 | 2 1 1 1 | 20 12 | (-) 394 | 0.058935 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | -0.032638 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | (-) 1536 | -0.026469 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9851
Printed all single excitations greater than 0.198668
Printed all double excitations greater than 0.023048
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.4875 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9466 %
Double Excitation Contribution (+/-): 0.7722 % / 4.2811 %
||T1||/||T2|| : 4.3346
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 10 | | 0.963864 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | -0.138021 |
| 7 4 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.050259 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | -0.070970 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | (-) 1536 | -0.084645 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9812
Printed all single excitations greater than 0.194881
Printed all double excitations greater than 0.044959
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.9999 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 38.2802 %
Double Excitation Contribution (+/-): 11.2713 % / 50.4485 %
||T1||/||T2|| : 0.7875
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 19 | | 0.229416 |
| 5 2 | 1 1 | 10 | | 0.487737 |
| 6 1 | 1 2 | 4 | | -0.281077 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | 0.407357 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | 0.323776 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | (-) 1536 | 0.533868 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9619
Printed all single excitations greater than 0.123742
Printed all double excitations greater than 0.157124
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= 0.936648
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.382774 10.415821
2 0.936743 25.490069
Converged root to diff. -0.000095 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -108.242199835114903
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.4158 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6722 %
Double Excitation Contribution (+/-): 0.2555 % / 1.0724 %
||T1||/||T2|| : 8.6204
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 7 | | 0.981848 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | 0.032934 |
| 6 4 2 3 | 2 1 1 1 | 20 12 | (-) 394 | 0.058930 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | -0.032637 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | (-) 1536 | -0.026455 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9851
Printed all single excitations greater than 0.198668
Printed all double excitations greater than 0.023046
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.4901 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0622 %
Double Excitation Contribution (+/-): 0.7501 % / 4.1877 %
||T1||/||T2|| : 4.3877
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 10 | | 0.964349 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | -0.136055 |
| 7 4 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.050472 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | -0.069494 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | (-) 1536 | -0.082585 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9812
Printed all single excitations greater than 0.195000
Printed all double excitations greater than 0.044442
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.382774
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.383271 10.429339
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.383271
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.383271 10.429341
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 -108.795671425216725
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.4293 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7065 %
Double Excitation Contribution (+/-): 0.2493 % / 1.0442 %
||T1||/||T2|| : 8.7355
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 7 | | 0.982038 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | 0.032388 |
| 6 4 2 3 | 2 1 1 1 | 20 12 | (-) 394 | 0.057735 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | -0.031945 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | (-) 1536 | -0.025901 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9851
Printed all single excitations greater than 0.198702
Printed all double excitations greater than 0.022746
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1630
Converging for 3 roots.
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CC3 excitation energies with Omega= 1.060706
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4406256708 11.9900344199
2 0.9584171055 26.0798560913
3 1.0132582027 27.5721582562
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -108.738316978398800
@@ 7 2 -108.220525543656407
@@ 7 3 -108.165684446511179
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.9900 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3199 %
Double Excitation Contribution : 6.6801 %
||T1||/||T2|| : 3.7376
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 7 | | 0.956489 |
+-----------------------------------------------------------------------------+
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.164815 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.105716 |
| 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.059986 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9782
Printed all single excitations greater than 0.193204
Printed all double excitations greater than 0.051692
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.0799 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2168 %
Double Excitation Contribution : 8.7832 %
||T1||/||T2|| : 3.2226
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 11 | | 0.945924 |
+-----------------------------------------------------------------------------+
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.143395 |
| 5 1 3 1 | 2 1 1 3 | 12 11 | 1004 | 0.059558 |
| 7 2 1 2 | 1 2 1 1 | 1 17 | 1113 | 0.059890 |
| 5 2 3 2 | 6 2 1 1 | 16 17 | 1128 | -0.086819 |
| 8 4 1 3 | 1 1 3 1 | 3 12 | 1536 | 0.095483 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9691
Printed all single excitations greater than 0.191015
Printed all double excitations greater than 0.059273
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.5722 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 30.7112 %
Double Excitation Contribution : 69.2888 %
||T1||/||T2|| : 0.6658
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 19 | | 0.278363 |
| 5 3 | 1 1 | 11 | | -0.167378 |
| 7 1 | 1 2 | 4 | | 0.421770 |
| 7 1 | 1 3 | 7 | | -0.111644 |
+-----------------------------------------------------------------------------+
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.581657 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.172546 |
| 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.503508 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9578
Printed all single excitations greater than 0.110835
Printed all double excitations greater than 0.166480
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.013258
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.440656 11.990866
2 0.958583 26.084372
3 1.014268 27.599624
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.014268
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.440656 11.990859
2 0.958580 26.084287
3 1.014247 27.599062
Converged root to diff. 0.000021 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -108.164695733968202
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.9909 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3429 %
Double Excitation Contribution : 6.6571 %
||T1||/||T2|| : 3.7445
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 7 | | 0.956611 |
+-----------------------------------------------------------------------------+
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.164461 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.105464 |
| 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.059858 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9782
Printed all single excitations greater than 0.193228
Printed all double excitations greater than 0.051603
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.0843 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2992 %
Double Excitation Contribution : 8.7008 %
||T1||/||T2|| : 3.2393
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 11 | | 0.946467 |
+-----------------------------------------------------------------------------+
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.141620 |
| 5 1 3 1 | 2 1 1 3 | 12 11 | 1004 | 0.059386 |
| 7 2 1 2 | 1 2 1 1 | 1 17 | 1113 | 0.059848 |
| 5 2 3 2 | 6 2 1 1 | 16 17 | 1128 | -0.086742 |
| 8 4 1 3 | 1 1 3 1 | 3 12 | 1536 | 0.095154 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9693
Printed all single excitations greater than 0.191101
Printed all double excitations greater than 0.058994
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.5991 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 30.9970 %
Double Excitation Contribution : 69.0030 %
||T1||/||T2|| : 0.6702
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 19 | | 0.282731 |
| 5 3 | 1 1 | 11 | | -0.165104 |
| 7 1 | 1 2 | 4 | | 0.423028 |
| 7 1 | 1 3 | 7 | | -0.111363 |
+-----------------------------------------------------------------------------+
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.580683 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.172157 |
| 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.501964 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9578
Printed all single excitations greater than 0.111350
Printed all double excitations greater than 0.166136
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= 0.958580
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.440693 11.991865
2 0.958767 26.089367
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= 0.958767
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.440693 11.991863
2 0.958766 26.089352
Converged root to diff. 0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -108.220176578568712
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.9919 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3688 %
Double Excitation Contribution : 6.6312 %
||T1||/||T2|| : 3.7524
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 7 | | 0.956748 |
+-----------------------------------------------------------------------------+
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.164055 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.105176 |
| 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.059711 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9782
Printed all single excitations greater than 0.193255
Printed all double excitations greater than 0.051502
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.0894 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3890 %
Double Excitation Contribution : 8.6110 %
||T1||/||T2|| : 3.2578
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 11 | | 0.947061 |
+-----------------------------------------------------------------------------+
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.139671 |
| 5 1 3 1 | 2 1 1 3 | 12 11 | 1004 | 0.059206 |
| 7 2 1 2 | 1 2 1 1 | 1 17 | 1113 | 0.059797 |
| 5 2 3 2 | 6 2 1 1 | 16 17 | 1128 | -0.086651 |
| 8 4 1 3 | 1 1 3 1 | 3 12 | 1536 | 0.094753 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9695
Printed all single excitations greater than 0.191195
Printed all double excitations greater than 0.058689
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.440693
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.441061 12.001887
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.441061
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.441061 12.001882
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -108.737881572609041
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.0019 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.5649 %
Double Excitation Contribution : 6.4351 %
||T1||/||T2|| : 3.8131
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 7 | | 0.957788 |
+-----------------------------------------------------------------------------+
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.160999 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.102946 |
| 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.058632 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9784
Printed all single excitations greater than 0.193458
Printed all double excitations greater than 0.050735
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3240
Converging for 3 roots.
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CC3 excitation energies with Omega= 1.028331
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3827108729 10.4140926025
2 0.9362400609 25.4763880094
3 0.9538350292 25.9551714532
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -108.796231776311544
@@ 7 2 -108.242702588280466
@@ 7 3 -108.225107619937191
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.4141 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6666 %
Double Excitation Contribution (+/-): 0.2565 % / 1.0769 %
||T1||/||T2|| : 8.6019
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 7 | | 0.981816 |
+-----------------------------------------------------------------------------+
| 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | 0.033021 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | 0.032751 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | (-) 340 | 0.059116 |
| 7 1 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.026558 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9851
Printed all single excitations greater than 0.198662
Printed all double excitations greater than 0.023095
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.4764 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4025 %
Double Excitation Contribution (+/-): 0.8731 % / 4.7244 %
||T1||/||T2|| : 4.1067
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 11 | | 0.961485 |
+-----------------------------------------------------------------------------+
| 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | -0.146835 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | 0.077353 |
| 7 1 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.094099 |
| 8 4 1 3 | 1 1 3 1 | 3 12 | (-) 1536 | -0.049215 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9815
Printed all single excitations greater than 0.194322
Printed all double excitations greater than 0.047318
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.9552 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 41.2366 %
Double Excitation Contribution (+/-): 10.7781 % / 47.9853 %
||T1||/||T2|| : 0.8377
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 19 | | 0.224036 |
| 5 3 | 1 1 | 11 | | 0.521793 |
| 7 1 | 1 2 | 4 | | -0.276530 |
+-----------------------------------------------------------------------------+
| 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | 0.394828 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | -0.316498 |
| 7 1 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | 0.521187 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9626
Printed all single excitations greater than 0.128431
Printed all double excitations greater than 0.153315
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= 0.953835
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.382778 10.415922
2 0.936653 25.487637
3 0.955512 26.000800
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= 0.955512
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.382779 10.415937
2 0.936648 25.487481
3 0.955479 25.999910
Converged root to diff. 0.000033 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -108.223463524018626
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.4159 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6720 %
Double Excitation Contribution (+/-): 0.2555 % / 1.0725 %
||T1||/||T2|| : 8.6198
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 7 | | 0.981847 |
+-----------------------------------------------------------------------------+
| 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | 0.032935 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | 0.032638 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | (-) 340 | 0.058935 |
| 7 1 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.026469 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9851
Printed all single excitations greater than 0.198668
Printed all double excitations greater than 0.023048
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.4875 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9466 %
Double Excitation Contribution (+/-): 0.7722 % / 4.2811 %
||T1||/||T2|| : 4.3346
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 11 | | 0.963864 |
+-----------------------------------------------------------------------------+
| 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | -0.138021 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | 0.070970 |
| 7 1 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.084645 |
| 8 4 1 3 | 1 1 3 1 | 3 12 | (-) 1536 | -0.050259 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9812
Printed all single excitations greater than 0.194881
Printed all double excitations greater than 0.044959
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.9999 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 38.2802 %
Double Excitation Contribution (+/-): 11.2713 % / 50.4485 %
||T1||/||T2|| : 0.7875
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 19 | | 0.229416 |
| 5 3 | 1 1 | 11 | | 0.487737 |
| 7 1 | 1 2 | 4 | | -0.281077 |
+-----------------------------------------------------------------------------+
| 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | 0.407357 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | -0.323776 |
| 7 1 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | 0.533868 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9619
Printed all single excitations greater than 0.123742
Printed all double excitations greater than 0.157124
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= 0.936648
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.382774 10.415821
2 0.936743 25.490069
Converged root to diff. -0.000095 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -108.242199835114903
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.4158 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6722 %
Double Excitation Contribution (+/-): 0.2555 % / 1.0724 %
||T1||/||T2|| : 8.6204
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 7 | | 0.981848 |
+-----------------------------------------------------------------------------+
| 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | 0.032934 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | 0.032637 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | (-) 340 | 0.058930 |
| 7 1 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.026455 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9851
Printed all single excitations greater than 0.198668
Printed all double excitations greater than 0.023046
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.4901 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0622 %
Double Excitation Contribution (+/-): 0.7501 % / 4.1877 %
||T1||/||T2|| : 4.3877
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 11 | | 0.964349 |
+-----------------------------------------------------------------------------+
| 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | -0.136055 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | 0.069494 |
| 7 1 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.082585 |
| 8 4 1 3 | 1 1 3 1 | 3 12 | (-) 1536 | -0.050472 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9812
Printed all single excitations greater than 0.195000
Printed all double excitations greater than 0.044442
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.382774
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.383271 10.429339
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.383271
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.383271 10.429341
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 -108.795671425216725
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.4293 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7065 %
Double Excitation Contribution (+/-): 0.2493 % / 1.0442 %
||T1||/||T2|| : 8.7355
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 7 | | 0.982038 |
+-----------------------------------------------------------------------------+
| 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | 0.032388 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | 0.031945 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | (-) 340 | 0.057735 |
| 7 1 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.025901 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9851
Printed all single excitations greater than 0.198702
Printed all double excitations greater than 0.022746
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1378
Converging for 3 roots.
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CC3 excitation energies with Omega= 1.143874
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5033688700 13.6973637203
2 0.5139773513 13.9860351805
3 1.0454422716 28.4479313220
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -108.675573779183253
@@ 8 2 -108.664965297896103
@@ 8 3 -108.133500377556629
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.6974 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9872 %
Double Excitation Contribution : 2.0128 %
||T1||/||T2|| : 6.9772
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 7 | | -0.693055 |
| 7 2 | 1 1 | 4 | | 0.693055 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 2 1 2 3 | 8 3 | 76 | -0.006350 |
| 5 4 1 1 | 4 1 2 3 | 10 3 | 78 | 0.006350 |
| 5 3 1 2 | 4 1 2 1 | 10 4 | 112 | -0.005992 |
| 5 3 1 2 | 6 1 2 1 | 12 4 | 114 | 0.005992 |
| 6 3 2 2 | 1 1 1 1 | 19 4 | 121 | 0.007556 |
| 6 3 2 2 | 2 1 1 1 | 20 4 | 122 | -0.008847 |
| 6 3 2 2 | 3 1 1 1 | 21 4 | 123 | -0.007556 |
| 7 3 3 2 | 1 1 1 1 | 22 4 | 124 | 0.008847 |
| 1 3 5 2 | 4 2 1 1 | 28 5 | 164 | -0.013041 |
| 1 3 5 2 | 5 2 1 1 | 29 5 | 165 | -0.009280 |
| 1 3 5 2 | 1 2 2 1 | 30 5 | 166 | 0.012941 |
| 1 3 5 2 | 2 2 2 1 | 31 5 | 167 | -0.013730 |
| 1 3 5 2 | 3 2 2 1 | 32 5 | 168 | -0.007346 |
| 1 3 5 2 | 4 2 2 1 | 33 5 | 169 | 0.020483 |
| 5 2 1 3 | 1 1 1 1 | 1 6 | 171 | -0.013838 |
| 5 2 1 3 | 5 1 1 1 | 5 6 | 175 | 0.014133 |
| 5 2 1 3 | 6 1 1 1 | 6 6 | 176 | -0.007530 |
| 5 2 1 3 | 1 1 2 1 | 7 6 | 177 | -0.012083 |
| 5 2 1 3 | 2 1 2 1 | 8 6 | 178 | 0.008931 |
| 5 2 1 3 | 1 2 1 1 | 1 7 | 205 | 0.007530 |
| 6 2 2 3 | 3 1 1 1 | 21 6 | 191 | 0.013041 |
| 7 2 3 3 | 1 1 1 1 | 22 6 | 192 | 0.009280 |
| 7 2 3 3 | 2 1 1 1 | 23 6 | 193 | 0.007346 |
| 7 2 3 3 | 3 1 1 1 | 24 6 | 194 | -0.020483 |
| 1 2 5 3 | 1 1 1 1 | 25 6 | 195 | -0.012941 |
| 1 2 5 3 | 2 1 1 1 | 26 6 | 196 | 0.013730 |
| 1 2 5 3 | 4 1 1 1 | 28 6 | 198 | 0.013838 |
| 1 2 5 3 | 3 1 2 1 | 32 6 | 202 | 0.012083 |
| 1 2 5 3 | 4 1 2 1 | 33 6 | 203 | -0.008931 |
| 1 2 5 3 | 5 1 2 1 | 34 6 | 204 | -0.014133 |
| 5 8 1 5 | 2 1 1 2 | 2 9 | 274 | -0.008975 |
| 5 8 1 5 | 3 1 1 2 | 3 9 | 275 | 0.008641 |
| 5 8 1 5 | 4 1 1 2 | 4 9 | 276 | 0.008975 |
| 5 8 1 5 | 5 1 1 2 | 5 9 | 277 | -0.008641 |
| 6 3 1 1 | 1 2 1 2 | 1 4 | 367 | -0.022080 |
| 6 3 1 1 | 2 2 1 2 | 2 4 | 368 | -0.005681 |
| 6 3 1 1 | 1 2 2 2 | 4 4 | 370 | -0.022080 |
| 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | -0.011670 |
| 5 3 2 1 | 2 2 1 2 | 11 4 | 377 | -0.008152 |
| 5 3 2 1 | 5 2 1 3 | 14 6 | 420 | -0.008398 |
| 5 3 2 1 | 6 2 1 3 | 15 6 | 421 | -0.015211 |
| 8 3 3 1 | 1 2 1 3 | 16 6 | 422 | -0.007108 |
| 2 3 5 1 | 1 1 1 2 | 17 3 | 363 | 0.009295 |
| 2 3 5 1 | 2 1 1 2 | 18 3 | 364 | 0.009637 |
| 2 3 5 1 | 1 1 2 2 | 19 3 | 365 | -0.007301 |
| 2 3 5 1 | 2 1 2 2 | 20 3 | 366 | -0.009560 |
| 2 3 5 1 | 2 2 1 3 | 18 6 | 424 | -0.015211 |
| 5 4 2 2 | 6 1 1 1 | 15 7 | 441 | -0.005789 |
| 6 1 1 3 | 3 2 3 1 | 9 9 | 475 | 0.009960 |
| 6 1 1 3 | 2 3 2 1 | 5 10 | 491 | 0.006051 |
| 6 1 1 3 | 1 3 3 1 | 7 10 | 493 | 0.008318 |
| 6 1 1 3 | 2 4 2 1 | 5 11 | 511 | 0.009221 |
| 6 1 1 3 | 2 4 3 1 | 8 11 | 514 | 0.009221 |
| 6 1 1 3 | 2 5 1 1 | 2 12 | 528 | -0.006169 |
| 5 1 2 3 | 3 2 1 1 | 12 9 | 478 | 0.009960 |
| 5 1 2 3 | 1 3 1 1 | 10 10 | 496 | 0.008318 |
| 5 1 2 3 | 3 5 1 1 | 12 12 | 538 | -0.021359 |
| 2 1 5 3 | 2 1 2 1 | 20 8 | 466 | 0.005920 |
| 6 7 1 5 | 3 3 2 1 | 6 15 | 592 | 0.021359 |
| 8 7 3 5 | 1 2 1 1 | 16 14 | 582 | 0.006169 |
| 2 7 5 5 | 2 3 1 2 | 18 18 | 664 | 0.010935 |
| 7 2 1 1 | 1 2 1 2 | 1 4 | 727 | 0.005681 |
| 7 2 1 1 | 3 2 1 2 | 3 4 | 729 | -0.022080 |
| 7 2 1 1 | 3 2 2 2 | 6 4 | 732 | 0.022080 |
| 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | 0.011670 |
| 5 2 3 1 | 1 2 1 2 | 11 4 | 737 | 0.008152 |
| 5 2 3 1 | 4 2 1 3 | 14 6 | 780 | 0.008398 |
| 5 2 3 1 | 5 2 1 3 | 15 6 | 781 | 0.007108 |
| 3 2 5 1 | 1 1 1 2 | 17 3 | 723 | -0.009295 |
| 3 2 5 1 | 2 1 1 2 | 18 3 | 724 | -0.009637 |
| 3 2 5 1 | 1 1 2 2 | 19 3 | 725 | 0.007301 |
| 3 2 5 1 | 2 1 2 2 | 20 3 | 726 | 0.009560 |
| 3 2 5 1 | 1 2 1 3 | 17 6 | 783 | -0.015211 |
| 3 2 5 1 | 2 2 2 3 | 20 6 | 786 | 0.015211 |
| 7 1 1 2 | 2 3 3 1 | 8 9 | 834 | -0.006169 |
| 7 1 1 2 | 3 4 3 1 | 9 10 | 855 | 0.009960 |
| 7 1 1 2 | 3 5 1 1 | 3 11 | 869 | -0.006051 |
| 7 1 1 2 | 1 5 3 1 | 7 11 | 873 | 0.008318 |
| 8 1 2 2 | 1 5 1 1 | 10 11 | 876 | -0.008318 |
| 5 1 3 2 | 4 1 1 1 | 14 7 | 800 | 0.005789 |
| 5 1 3 2 | 2 4 1 1 | 12 10 | 858 | -0.009960 |
| 3 1 5 2 | 2 2 2 1 | 20 8 | 826 | -0.005920 |
| 3 1 5 2 | 2 3 1 1 | 18 9 | 844 | -0.021359 |
| 7 4 1 3 | 2 1 2 1 | 5 12 | 891 | 0.009221 |
| 7 4 1 3 | 2 1 3 1 | 8 12 | 894 | -0.009221 |
| 3 4 5 3 | 2 1 2 1 | 20 12 | 906 | -0.006169 |
| 8 6 2 5 | 1 1 1 1 | 10 13 | 916 | -0.021359 |
| 3 6 5 5 | 2 3 1 2 | 18 18 | 1024 | -0.010935 |
| 8 1 1 1 | 1 5 2 2 | 2 10 | 1127 | -0.013041 |
| 8 1 1 1 | 1 1 1 3 | 1 11 | 1137 | -0.007598 |
| 8 1 1 1 | 1 1 2 3 | 2 11 | 1138 | -0.010286 |
| 8 1 1 1 | 1 2 1 3 | 1 12 | 1148 | -0.013838 |
| 8 1 1 1 | 1 3 3 3 | 3 13 | 1161 | -0.007100 |
| 7 1 2 1 | 2 5 1 2 | 5 10 | 1130 | 0.015983 |
| 7 1 2 1 | 1 3 1 3 | 4 13 | 1162 | 0.016195 |
| 6 1 3 1 | 1 5 1 2 | 7 10 | 1132 | -0.009280 |
| 6 1 3 1 | 3 1 1 3 | 9 11 | 1145 | -0.010695 |
| 6 1 3 1 | 2 3 1 3 | 8 13 | 1166 | 0.018086 |
| 6 1 3 1 | 1 4 1 3 | 7 14 | 1176 | 0.012688 |
| 6 1 3 1 | 2 4 1 3 | 8 14 | 1177 | -0.008955 |
| 6 1 3 1 | 3 4 1 3 | 9 14 | 1178 | 0.005824 |
| 4 1 5 1 | 1 5 1 2 | 10 10 | 1135 | -0.013192 |
| 4 1 5 1 | 1 5 2 2 | 11 10 | 1136 | -0.017039 |
| 4 1 5 1 | 1 1 2 3 | 11 11 | 1147 | -0.007604 |
| 4 1 5 1 | 1 3 1 3 | 10 13 | 1168 | 0.020136 |
| 8 3 1 3 | 1 2 1 1 | 1 19 | 1225 | -0.009280 |
| 7 3 2 3 | 1 2 1 1 | 4 19 | 1228 | 0.007598 |
| 7 3 2 3 | 2 2 1 1 | 5 19 | 1229 | 0.010286 |
| 7 3 2 3 | 3 2 1 1 | 6 19 | 1230 | 0.013192 |
| 6 3 3 3 | 1 1 1 1 | 7 18 | 1220 | -0.013041 |
| 6 3 3 3 | 1 2 1 1 | 7 19 | 1231 | 0.017039 |
| 4 3 5 3 | 1 1 1 1 | 10 18 | 1223 | -0.015983 |
| 8 5 1 5 | 1 1 3 1 | 3 20 | 1238 | 0.010695 |
| 8 5 1 5 | 1 3 2 1 | 2 22 | 1259 | -0.020136 |
| 8 5 1 5 | 1 4 1 1 | 1 23 | 1269 | -0.012688 |
| 8 5 1 5 | 1 4 2 1 | 2 23 | 1270 | 0.008955 |
| 8 5 1 5 | 1 4 3 1 | 3 23 | 1271 | -0.005824 |
| 7 5 2 5 | 2 1 1 1 | 5 20 | 1240 | 0.007604 |
| 7 5 2 5 | 3 1 1 1 | 6 20 | 1241 | -0.013838 |
| 7 5 2 5 | 1 3 1 1 | 4 22 | 1261 | -0.018086 |
| 6 5 3 5 | 2 2 1 1 | 8 21 | 1254 | 0.007100 |
| 6 5 3 5 | 3 2 1 1 | 9 21 | 1255 | -0.016195 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9891
Printed all single excitations greater than 0.197977
Printed all double excitations greater than 0.005675
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.9860 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3596 %
Double Excitation Contribution : 3.6404 %
||T1||/||T2|| : 5.1448
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 7 | | 0.688627 |
| 7 2 | 1 1 | 4 | | 0.688627 |
+-----------------------------------------------------------------------------+
| 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | 0.041646 |
| 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | 0.080684 |
| 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | 0.041646 |
| 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | 0.080684 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9823
Printed all single excitations greater than 0.196326
Printed all double excitations greater than 0.038160
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.4479 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0171 %
Double Excitation Contribution : 99.9829 %
||T1||/||T2|| : 0.0131
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 7 | | -0.009227 |
| 7 2 | 1 1 | 4 | | 0.009227 |
+-----------------------------------------------------------------------------+
| 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | -0.681338 |
| 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | 0.681338 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9636
Printed all single excitations greater than 0.002613
Printed all double excitations greater than 0.199983
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.045442
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.503693 13.706178
2 0.514426 13.998237
3 1.048328 28.526463
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.048328
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.503684 13.705940
2 0.514414 13.997907
3 1.048247 28.524242
Converged root to diff. 0.000082 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -108.130696012892429
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.7059 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9895 %
Double Excitation Contribution : 2.0105 %
||T1||/||T2|| : 6.9813
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 7 | | -0.693058 |
| 7 2 | 1 1 | 4 | | 0.693058 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 2 1 2 3 | 8 3 | 76 | -0.006351 |
| 5 4 1 1 | 4 1 2 3 | 10 3 | 78 | 0.006351 |
| 5 3 1 2 | 4 1 2 1 | 10 4 | 112 | -0.005989 |
| 5 3 1 2 | 6 1 2 1 | 12 4 | 114 | 0.005989 |
| 6 3 2 2 | 1 1 1 1 | 19 4 | 121 | 0.007556 |
| 6 3 2 2 | 2 1 1 1 | 20 4 | 122 | -0.008851 |
| 6 3 2 2 | 3 1 1 1 | 21 4 | 123 | -0.007556 |
| 7 3 3 2 | 1 1 1 1 | 22 4 | 124 | 0.008851 |
| 1 3 5 2 | 4 2 1 1 | 28 5 | 164 | -0.013032 |
| 1 3 5 2 | 5 2 1 1 | 29 5 | 165 | -0.009273 |
| 1 3 5 2 | 1 2 2 1 | 30 5 | 166 | 0.012949 |
| 1 3 5 2 | 2 2 2 1 | 31 5 | 167 | -0.013754 |
| 1 3 5 2 | 3 2 2 1 | 32 5 | 168 | -0.007357 |
| 1 3 5 2 | 4 2 2 1 | 33 5 | 169 | 0.020498 |
| 5 2 1 3 | 1 1 1 1 | 1 6 | 171 | -0.013831 |
| 5 2 1 3 | 5 1 1 1 | 5 6 | 175 | 0.014124 |
| 5 2 1 3 | 6 1 1 1 | 6 6 | 176 | -0.007535 |
| 5 2 1 3 | 1 1 2 1 | 7 6 | 177 | -0.012075 |
| 5 2 1 3 | 2 1 2 1 | 8 6 | 178 | 0.008934 |
| 5 2 1 3 | 1 2 1 1 | 1 7 | 205 | 0.007535 |
| 6 2 2 3 | 3 1 1 1 | 21 6 | 191 | 0.013032 |
| 7 2 3 3 | 1 1 1 1 | 22 6 | 192 | 0.009273 |
| 7 2 3 3 | 2 1 1 1 | 23 6 | 193 | 0.007357 |
| 7 2 3 3 | 3 1 1 1 | 24 6 | 194 | -0.020498 |
| 1 2 5 3 | 1 1 1 1 | 25 6 | 195 | -0.012949 |
| 1 2 5 3 | 2 1 1 1 | 26 6 | 196 | 0.013754 |
| 1 2 5 3 | 4 1 1 1 | 28 6 | 198 | 0.013831 |
| 1 2 5 3 | 3 1 2 1 | 32 6 | 202 | 0.012075 |
| 1 2 5 3 | 4 1 2 1 | 33 6 | 203 | -0.008934 |
| 1 2 5 3 | 5 1 2 1 | 34 6 | 204 | -0.014124 |
| 5 8 1 5 | 2 1 1 2 | 2 9 | 274 | -0.008977 |
| 5 8 1 5 | 3 1 1 2 | 3 9 | 275 | 0.008648 |
| 5 8 1 5 | 4 1 1 2 | 4 9 | 276 | 0.008977 |
| 5 8 1 5 | 5 1 1 2 | 5 9 | 277 | -0.008648 |
| 6 3 1 1 | 1 2 1 2 | 1 4 | 367 | -0.022067 |
| 6 3 1 1 | 2 2 1 2 | 2 4 | 368 | -0.005674 |
| 6 3 1 1 | 1 2 2 2 | 4 4 | 370 | -0.022067 |
| 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | -0.011648 |
| 5 3 2 1 | 2 2 1 2 | 11 4 | 377 | -0.008141 |
| 5 3 2 1 | 5 2 1 3 | 14 6 | 420 | -0.008396 |
| 5 3 2 1 | 6 2 1 3 | 15 6 | 421 | -0.015203 |
| 8 3 3 1 | 1 2 1 3 | 16 6 | 422 | -0.007093 |
| 2 3 5 1 | 1 1 1 2 | 17 3 | 363 | 0.009288 |
| 2 3 5 1 | 2 1 1 2 | 18 3 | 364 | 0.009632 |
| 2 3 5 1 | 1 1 2 2 | 19 3 | 365 | -0.007283 |
| 2 3 5 1 | 2 1 2 2 | 20 3 | 366 | -0.009557 |
| 2 3 5 1 | 2 2 1 3 | 18 6 | 424 | -0.015203 |
| 5 4 2 2 | 6 1 1 1 | 15 7 | 441 | -0.005786 |
| 6 1 1 3 | 3 2 3 1 | 9 9 | 475 | 0.009955 |
| 6 1 1 3 | 2 3 2 1 | 5 10 | 491 | 0.006046 |
| 6 1 1 3 | 1 3 3 1 | 7 10 | 493 | 0.008317 |
| 6 1 1 3 | 2 4 2 1 | 5 11 | 511 | 0.009220 |
| 6 1 1 3 | 2 4 3 1 | 8 11 | 514 | 0.009220 |
| 6 1 1 3 | 2 5 1 1 | 2 12 | 528 | -0.006169 |
| 5 1 2 3 | 3 2 1 1 | 12 9 | 478 | 0.009955 |
| 5 1 2 3 | 1 3 1 1 | 10 10 | 496 | 0.008317 |
| 5 1 2 3 | 3 5 1 1 | 12 12 | 538 | -0.021350 |
| 2 1 5 3 | 2 1 2 1 | 20 8 | 466 | 0.005922 |
| 6 7 1 5 | 3 3 2 1 | 6 15 | 592 | 0.021350 |
| 8 7 3 5 | 1 2 1 1 | 16 14 | 582 | 0.006169 |
| 2 7 5 5 | 2 3 1 2 | 18 18 | 664 | 0.010935 |
| 7 2 1 1 | 1 2 1 2 | 1 4 | 727 | 0.005674 |
| 7 2 1 1 | 3 2 1 2 | 3 4 | 729 | -0.022067 |
| 7 2 1 1 | 3 2 2 2 | 6 4 | 732 | 0.022067 |
| 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | 0.011648 |
| 5 2 3 1 | 1 2 1 2 | 11 4 | 737 | 0.008141 |
| 5 2 3 1 | 4 2 1 3 | 14 6 | 780 | 0.008396 |
| 5 2 3 1 | 5 2 1 3 | 15 6 | 781 | 0.007093 |
| 3 2 5 1 | 1 1 1 2 | 17 3 | 723 | -0.009288 |
| 3 2 5 1 | 2 1 1 2 | 18 3 | 724 | -0.009632 |
| 3 2 5 1 | 1 1 2 2 | 19 3 | 725 | 0.007283 |
| 3 2 5 1 | 2 1 2 2 | 20 3 | 726 | 0.009557 |
| 3 2 5 1 | 1 2 1 3 | 17 6 | 783 | -0.015203 |
| 3 2 5 1 | 2 2 2 3 | 20 6 | 786 | 0.015203 |
| 7 1 1 2 | 2 3 3 1 | 8 9 | 834 | -0.006169 |
| 7 1 1 2 | 3 4 3 1 | 9 10 | 855 | 0.009955 |
| 7 1 1 2 | 3 5 1 1 | 3 11 | 869 | -0.006046 |
| 7 1 1 2 | 1 5 3 1 | 7 11 | 873 | 0.008317 |
| 8 1 2 2 | 1 5 1 1 | 10 11 | 876 | -0.008317 |
| 5 1 3 2 | 4 1 1 1 | 14 7 | 800 | 0.005786 |
| 5 1 3 2 | 2 4 1 1 | 12 10 | 858 | -0.009955 |
| 3 1 5 2 | 2 2 2 1 | 20 8 | 826 | -0.005922 |
| 3 1 5 2 | 2 3 1 1 | 18 9 | 844 | -0.021350 |
| 7 4 1 3 | 2 1 2 1 | 5 12 | 891 | 0.009220 |
| 7 4 1 3 | 2 1 3 1 | 8 12 | 894 | -0.009220 |
| 3 4 5 3 | 2 1 2 1 | 20 12 | 906 | -0.006169 |
| 8 6 2 5 | 1 1 1 1 | 10 13 | 916 | -0.021350 |
| 3 6 5 5 | 2 3 1 2 | 18 18 | 1024 | -0.010935 |
| 8 1 1 1 | 1 5 2 2 | 2 10 | 1127 | -0.013032 |
| 8 1 1 1 | 1 1 1 3 | 1 11 | 1137 | -0.007538 |
| 8 1 1 1 | 1 1 2 3 | 2 11 | 1138 | -0.010319 |
| 8 1 1 1 | 1 2 1 3 | 1 12 | 1148 | -0.013831 |
| 8 1 1 1 | 1 3 3 3 | 3 13 | 1161 | -0.007088 |
| 7 1 2 1 | 2 5 1 2 | 5 10 | 1130 | 0.015926 |
| 7 1 2 1 | 1 3 1 3 | 4 13 | 1162 | 0.016177 |
| 6 1 3 1 | 1 5 1 2 | 7 10 | 1132 | -0.009273 |
| 6 1 3 1 | 3 1 1 3 | 9 11 | 1145 | -0.010658 |
| 6 1 3 1 | 2 3 1 3 | 8 13 | 1166 | 0.018061 |
| 6 1 3 1 | 1 4 1 3 | 7 14 | 1176 | 0.012672 |
| 6 1 3 1 | 2 4 1 3 | 8 14 | 1177 | -0.008948 |
| 6 1 3 1 | 3 4 1 3 | 9 14 | 1178 | 0.005820 |
| 4 1 5 1 | 1 5 1 2 | 10 10 | 1135 | -0.013131 |
| 4 1 5 1 | 1 5 2 2 | 11 10 | 1136 | -0.017062 |
| 4 1 5 1 | 1 1 2 3 | 11 11 | 1147 | -0.007592 |
| 4 1 5 1 | 1 3 1 3 | 10 13 | 1168 | 0.020110 |
| 8 3 1 3 | 1 2 1 1 | 1 19 | 1225 | -0.009273 |
| 7 3 2 3 | 1 2 1 1 | 4 19 | 1228 | 0.007538 |
| 7 3 2 3 | 2 2 1 1 | 5 19 | 1229 | 0.010319 |
| 7 3 2 3 | 3 2 1 1 | 6 19 | 1230 | 0.013131 |
| 6 3 3 3 | 1 1 1 1 | 7 18 | 1220 | -0.013032 |
| 6 3 3 3 | 1 2 1 1 | 7 19 | 1231 | 0.017062 |
| 4 3 5 3 | 1 1 1 1 | 10 18 | 1223 | -0.015926 |
| 8 5 1 5 | 1 1 3 1 | 3 20 | 1238 | 0.010658 |
| 8 5 1 5 | 1 3 2 1 | 2 22 | 1259 | -0.020110 |
| 8 5 1 5 | 1 4 1 1 | 1 23 | 1269 | -0.012672 |
| 8 5 1 5 | 1 4 2 1 | 2 23 | 1270 | 0.008948 |
| 8 5 1 5 | 1 4 3 1 | 3 23 | 1271 | -0.005820 |
| 7 5 2 5 | 2 1 1 1 | 5 20 | 1240 | 0.007592 |
| 7 5 2 5 | 3 1 1 1 | 6 20 | 1241 | -0.013831 |
| 7 5 2 5 | 1 3 1 1 | 4 22 | 1261 | -0.018061 |
| 6 5 3 5 | 2 2 1 1 | 8 21 | 1254 | 0.007088 |
| 6 5 3 5 | 3 2 1 1 | 9 21 | 1255 | -0.016177 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9890
Printed all single excitations greater than 0.197979
Printed all double excitations greater than 0.005672
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.9979 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3855 %
Double Excitation Contribution : 3.6145 %
||T1||/||T2|| : 5.1640
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 7 | | 0.688710 |
| 7 2 | 1 1 | 4 | | 0.688710 |
+-----------------------------------------------------------------------------+
| 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | 0.041561 |
| 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | 0.079980 |
| 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | 0.041561 |
| 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | 0.079980 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9823
Printed all single excitations greater than 0.196352
Printed all double excitations greater than 0.038023
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.5242 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0166 %
Double Excitation Contribution : 99.9834 %
||T1||/||T2|| : 0.0129
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 7 | | -0.009105 |
| 7 2 | 1 1 | 4 | | 0.009105 |
+-----------------------------------------------------------------------------+
| 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | -0.681340 |
| 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | 0.681340 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9636
Printed all single excitations greater than 0.002577
Printed all double excitations greater than 0.199983
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= 0.514414
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.505105 13.744618
2 0.516315 14.049637
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= 0.516315
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.505101 13.744508
2 0.516309 14.049491
Converged root to diff. 0.000005 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -108.662633322059676
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.7445 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9994 %
Double Excitation Contribution : 2.0006 %
||T1||/||T2|| : 6.9990
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 7 | | -0.693051 |
| 7 2 | 1 1 | 4 | | 0.693051 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 2 1 2 3 | 8 3 | 76 | -0.006365 |
| 5 4 1 1 | 4 1 2 3 | 10 3 | 78 | 0.006365 |
| 5 3 1 2 | 4 1 2 1 | 10 4 | 112 | -0.005976 |
| 5 3 1 2 | 6 1 2 1 | 12 4 | 114 | 0.005976 |
| 6 3 2 2 | 1 1 1 1 | 19 4 | 121 | 0.007557 |
| 6 3 2 2 | 2 1 1 1 | 20 4 | 122 | -0.008863 |
| 6 3 2 2 | 3 1 1 1 | 21 4 | 123 | -0.007557 |
| 7 3 3 2 | 1 1 1 1 | 22 4 | 124 | 0.008863 |
| 1 3 5 2 | 4 2 1 1 | 28 5 | 164 | -0.012995 |
| 1 3 5 2 | 5 2 1 1 | 29 5 | 165 | -0.009235 |
| 1 3 5 2 | 1 2 2 1 | 30 5 | 166 | 0.013011 |
| 1 3 5 2 | 2 2 2 1 | 31 5 | 167 | -0.013851 |
| 1 3 5 2 | 3 2 2 1 | 32 5 | 168 | -0.007422 |
| 1 3 5 2 | 4 2 2 1 | 33 5 | 169 | 0.020550 |
| 5 2 1 3 | 1 1 1 1 | 1 6 | 171 | -0.013795 |
| 5 2 1 3 | 5 1 1 1 | 5 6 | 175 | 0.014101 |
| 5 2 1 3 | 6 1 1 1 | 6 6 | 176 | -0.007554 |
| 5 2 1 3 | 1 1 2 1 | 7 6 | 177 | -0.012054 |
| 5 2 1 3 | 2 1 2 1 | 8 6 | 178 | 0.008940 |
| 5 2 1 3 | 1 2 1 1 | 1 7 | 205 | 0.007554 |
| 6 2 2 3 | 3 1 1 1 | 21 6 | 191 | 0.012995 |
| 7 2 3 3 | 1 1 1 1 | 22 6 | 192 | 0.009235 |
| 7 2 3 3 | 2 1 1 1 | 23 6 | 193 | 0.007422 |
| 7 2 3 3 | 3 1 1 1 | 24 6 | 194 | -0.020550 |
| 1 2 5 3 | 1 1 1 1 | 25 6 | 195 | -0.013011 |
| 1 2 5 3 | 2 1 1 1 | 26 6 | 196 | 0.013851 |
| 1 2 5 3 | 4 1 1 1 | 28 6 | 198 | 0.013795 |
| 1 2 5 3 | 3 1 2 1 | 32 6 | 202 | 0.012054 |
| 1 2 5 3 | 4 1 2 1 | 33 6 | 203 | -0.008940 |
| 1 2 5 3 | 5 1 2 1 | 34 6 | 204 | -0.014101 |
| 5 8 1 5 | 2 1 1 2 | 2 9 | 274 | -0.008991 |
| 5 8 1 5 | 3 1 1 2 | 3 9 | 275 | 0.008675 |
| 5 8 1 5 | 4 1 1 2 | 4 9 | 276 | 0.008991 |
| 5 8 1 5 | 5 1 1 2 | 5 9 | 277 | -0.008675 |
| 6 3 1 1 | 1 2 1 2 | 1 4 | 367 | -0.022021 |
| 6 3 1 1 | 1 2 2 2 | 4 4 | 370 | -0.022021 |
| 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | -0.011540 |
| 5 3 2 1 | 2 2 1 2 | 11 4 | 377 | -0.008085 |
| 5 3 2 1 | 5 2 1 3 | 14 6 | 420 | -0.008384 |
| 5 3 2 1 | 6 2 1 3 | 15 6 | 421 | -0.015167 |
| 8 3 3 1 | 1 2 1 3 | 16 6 | 422 | -0.007042 |
| 2 3 5 1 | 1 1 1 2 | 17 3 | 363 | 0.009267 |
| 2 3 5 1 | 2 1 1 2 | 18 3 | 364 | 0.009616 |
| 2 3 5 1 | 1 1 2 2 | 19 3 | 365 | -0.007202 |
| 2 3 5 1 | 2 1 2 2 | 20 3 | 366 | -0.009552 |
| 2 3 5 1 | 2 2 1 3 | 18 6 | 424 | -0.015167 |
| 5 4 2 2 | 6 1 1 1 | 15 7 | 441 | -0.005776 |
| 6 1 1 3 | 3 2 3 1 | 9 9 | 475 | 0.009937 |
| 6 1 1 3 | 2 3 2 1 | 5 10 | 491 | 0.006018 |
| 6 1 1 3 | 1 3 3 1 | 7 10 | 493 | 0.008318 |
| 6 1 1 3 | 2 4 2 1 | 5 11 | 511 | 0.009215 |
| 6 1 1 3 | 2 4 3 1 | 8 11 | 514 | 0.009215 |
| 6 1 1 3 | 2 5 1 1 | 2 12 | 528 | -0.006170 |
| 5 1 2 3 | 3 2 1 1 | 12 9 | 478 | 0.009937 |
| 5 1 2 3 | 1 3 1 1 | 10 10 | 496 | 0.008318 |
| 5 1 2 3 | 3 5 1 1 | 12 12 | 538 | -0.021313 |
| 2 1 5 3 | 2 1 2 1 | 20 8 | 466 | 0.005926 |
| 6 7 1 5 | 3 3 2 1 | 6 15 | 592 | 0.021313 |
| 8 7 3 5 | 1 2 1 1 | 16 14 | 582 | 0.006170 |
| 2 7 5 5 | 2 3 1 2 | 18 18 | 664 | 0.010930 |
| 7 2 1 1 | 3 2 1 2 | 3 4 | 729 | -0.022021 |
| 7 2 1 1 | 3 2 2 2 | 6 4 | 732 | 0.022021 |
| 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | 0.011540 |
| 5 2 3 1 | 1 2 1 2 | 11 4 | 737 | 0.008085 |
| 5 2 3 1 | 4 2 1 3 | 14 6 | 780 | 0.008384 |
| 5 2 3 1 | 5 2 1 3 | 15 6 | 781 | 0.007042 |
| 3 2 5 1 | 1 1 1 2 | 17 3 | 723 | -0.009267 |
| 3 2 5 1 | 2 1 1 2 | 18 3 | 724 | -0.009616 |
| 3 2 5 1 | 1 1 2 2 | 19 3 | 725 | 0.007202 |
| 3 2 5 1 | 2 1 2 2 | 20 3 | 726 | 0.009552 |
| 3 2 5 1 | 1 2 1 3 | 17 6 | 783 | -0.015167 |
| 3 2 5 1 | 2 2 2 3 | 20 6 | 786 | 0.015167 |
| 7 1 1 2 | 2 3 3 1 | 8 9 | 834 | -0.006170 |
| 7 1 1 2 | 3 4 3 1 | 9 10 | 855 | 0.009937 |
| 7 1 1 2 | 3 5 1 1 | 3 11 | 869 | -0.006018 |
| 7 1 1 2 | 1 5 3 1 | 7 11 | 873 | 0.008318 |
| 8 1 2 2 | 1 5 1 1 | 10 11 | 876 | -0.008318 |
| 5 1 3 2 | 4 1 1 1 | 14 7 | 800 | 0.005776 |
| 5 1 3 2 | 2 4 1 1 | 12 10 | 858 | -0.009937 |
| 3 1 5 2 | 2 2 2 1 | 20 8 | 826 | -0.005926 |
| 3 1 5 2 | 2 3 1 1 | 18 9 | 844 | -0.021313 |
| 7 4 1 3 | 2 1 2 1 | 5 12 | 891 | 0.009215 |
| 7 4 1 3 | 2 1 3 1 | 8 12 | 894 | -0.009215 |
| 3 4 5 3 | 2 1 2 1 | 20 12 | 906 | -0.006170 |
| 8 6 2 5 | 1 1 1 1 | 10 13 | 916 | -0.021313 |
| 3 6 5 5 | 2 3 1 2 | 18 18 | 1024 | -0.010930 |
| 8 1 1 1 | 1 5 2 2 | 2 10 | 1127 | -0.012995 |
| 8 1 1 1 | 1 1 1 3 | 1 11 | 1137 | -0.007233 |
| 8 1 1 1 | 1 1 2 3 | 2 11 | 1138 | -0.010462 |
| 8 1 1 1 | 1 2 1 3 | 1 12 | 1148 | -0.013795 |
| 8 1 1 1 | 1 3 3 3 | 3 13 | 1161 | -0.007051 |
| 7 1 2 1 | 2 5 1 2 | 5 10 | 1130 | 0.015634 |
| 7 1 2 1 | 1 3 1 3 | 4 13 | 1162 | 0.016109 |
| 6 1 3 1 | 1 5 1 2 | 7 10 | 1132 | -0.009235 |
| 6 1 3 1 | 3 1 1 3 | 9 11 | 1145 | -0.010471 |
| 6 1 3 1 | 2 3 1 3 | 8 13 | 1166 | 0.017977 |
| 6 1 3 1 | 1 4 1 3 | 7 14 | 1176 | 0.012609 |
| 6 1 3 1 | 2 4 1 3 | 8 14 | 1177 | -0.008935 |
| 6 1 3 1 | 3 4 1 3 | 9 14 | 1178 | 0.005806 |
| 4 1 5 1 | 1 5 1 2 | 10 10 | 1135 | -0.012821 |
| 4 1 5 1 | 1 5 2 2 | 11 10 | 1136 | -0.017161 |
| 4 1 5 1 | 1 1 2 3 | 11 11 | 1147 | -0.007530 |
| 4 1 5 1 | 1 3 1 3 | 10 13 | 1168 | 0.020024 |
| 8 3 1 3 | 1 2 1 1 | 1 19 | 1225 | -0.009235 |
| 7 3 2 3 | 1 2 1 1 | 4 19 | 1228 | 0.007233 |
| 7 3 2 3 | 2 2 1 1 | 5 19 | 1229 | 0.010462 |
| 7 3 2 3 | 3 2 1 1 | 6 19 | 1230 | 0.012821 |
| 6 3 3 3 | 1 1 1 1 | 7 18 | 1220 | -0.012995 |
| 6 3 3 3 | 1 2 1 1 | 7 19 | 1231 | 0.017161 |
| 4 3 5 3 | 1 1 1 1 | 10 18 | 1223 | -0.015634 |
| 8 5 1 5 | 1 1 3 1 | 3 20 | 1238 | 0.010471 |
| 8 5 1 5 | 1 3 2 1 | 2 22 | 1259 | -0.020024 |
| 8 5 1 5 | 1 4 1 1 | 1 23 | 1269 | -0.012609 |
| 8 5 1 5 | 1 4 2 1 | 2 23 | 1270 | 0.008935 |
| 8 5 1 5 | 1 4 3 1 | 3 23 | 1271 | -0.005806 |
| 7 5 2 5 | 2 1 1 1 | 5 20 | 1240 | 0.007530 |
| 7 5 2 5 | 3 1 1 1 | 6 20 | 1241 | -0.013795 |
| 7 5 2 5 | 1 3 1 1 | 4 22 | 1261 | -0.017977 |
| 6 5 3 5 | 2 2 1 1 | 8 21 | 1254 | 0.007051 |
| 6 5 3 5 | 3 2 1 1 | 9 21 | 1255 | -0.016109 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9890
Printed all single excitations greater than 0.197989
Printed all double excitations greater than 0.005658
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.0495 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4903 %
Double Excitation Contribution : 3.5097 %
||T1||/||T2|| : 5.2433
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 7 | | 0.689048 |
| 7 2 | 1 1 | 4 | | 0.689048 |
+-----------------------------------------------------------------------------+
| 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | 0.041193 |
| 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | 0.077140 |
| 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | 0.041193 |
| 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | 0.077140 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9823
Printed all single excitations greater than 0.196459
Printed all double excitations greater than 0.037468
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.505101
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.505125 13.745153
Converged root to diff. -0.000024 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -108.673817543444017
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.7452 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9994 %
Double Excitation Contribution : 2.0006 %
||T1||/||T2|| : 6.9990
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 7 | | -0.693051 |
| 7 2 | 1 1 | 4 | | 0.693051 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 2 1 2 3 | 8 3 | 76 | -0.006365 |
| 5 4 1 1 | 4 1 2 3 | 10 3 | 78 | 0.006365 |
| 5 3 1 2 | 4 1 2 1 | 10 4 | 112 | -0.005976 |
| 5 3 1 2 | 6 1 2 1 | 12 4 | 114 | 0.005976 |
| 6 3 2 2 | 1 1 1 1 | 19 4 | 121 | 0.007557 |
| 6 3 2 2 | 2 1 1 1 | 20 4 | 122 | -0.008863 |
| 6 3 2 2 | 3 1 1 1 | 21 4 | 123 | -0.007557 |
| 7 3 3 2 | 1 1 1 1 | 22 4 | 124 | 0.008863 |
| 1 3 5 2 | 4 2 1 1 | 28 5 | 164 | -0.012995 |
| 1 3 5 2 | 5 2 1 1 | 29 5 | 165 | -0.009235 |
| 1 3 5 2 | 1 2 2 1 | 30 5 | 166 | 0.013011 |
| 1 3 5 2 | 2 2 2 1 | 31 5 | 167 | -0.013851 |
| 1 3 5 2 | 3 2 2 1 | 32 5 | 168 | -0.007422 |
| 1 3 5 2 | 4 2 2 1 | 33 5 | 169 | 0.020550 |
| 5 2 1 3 | 1 1 1 1 | 1 6 | 171 | -0.013795 |
| 5 2 1 3 | 5 1 1 1 | 5 6 | 175 | 0.014101 |
| 5 2 1 3 | 6 1 1 1 | 6 6 | 176 | -0.007554 |
| 5 2 1 3 | 1 1 2 1 | 7 6 | 177 | -0.012054 |
| 5 2 1 3 | 2 1 2 1 | 8 6 | 178 | 0.008940 |
| 5 2 1 3 | 1 2 1 1 | 1 7 | 205 | 0.007554 |
| 6 2 2 3 | 3 1 1 1 | 21 6 | 191 | 0.012995 |
| 7 2 3 3 | 1 1 1 1 | 22 6 | 192 | 0.009235 |
| 7 2 3 3 | 2 1 1 1 | 23 6 | 193 | 0.007422 |
| 7 2 3 3 | 3 1 1 1 | 24 6 | 194 | -0.020550 |
| 1 2 5 3 | 1 1 1 1 | 25 6 | 195 | -0.013011 |
| 1 2 5 3 | 2 1 1 1 | 26 6 | 196 | 0.013851 |
| 1 2 5 3 | 4 1 1 1 | 28 6 | 198 | 0.013795 |
| 1 2 5 3 | 3 1 2 1 | 32 6 | 202 | 0.012054 |
| 1 2 5 3 | 4 1 2 1 | 33 6 | 203 | -0.008940 |
| 1 2 5 3 | 5 1 2 1 | 34 6 | 204 | -0.014101 |
| 5 8 1 5 | 2 1 1 2 | 2 9 | 274 | -0.008991 |
| 5 8 1 5 | 3 1 1 2 | 3 9 | 275 | 0.008675 |
| 5 8 1 5 | 4 1 1 2 | 4 9 | 276 | 0.008991 |
| 5 8 1 5 | 5 1 1 2 | 5 9 | 277 | -0.008675 |
| 6 3 1 1 | 1 2 1 2 | 1 4 | 367 | -0.022021 |
| 6 3 1 1 | 1 2 2 2 | 4 4 | 370 | -0.022021 |
| 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | -0.011540 |
| 5 3 2 1 | 2 2 1 2 | 11 4 | 377 | -0.008085 |
| 5 3 2 1 | 5 2 1 3 | 14 6 | 420 | -0.008384 |
| 5 3 2 1 | 6 2 1 3 | 15 6 | 421 | -0.015167 |
| 8 3 3 1 | 1 2 1 3 | 16 6 | 422 | -0.007042 |
| 2 3 5 1 | 1 1 1 2 | 17 3 | 363 | 0.009267 |
| 2 3 5 1 | 2 1 1 2 | 18 3 | 364 | 0.009616 |
| 2 3 5 1 | 1 1 2 2 | 19 3 | 365 | -0.007202 |
| 2 3 5 1 | 2 1 2 2 | 20 3 | 366 | -0.009552 |
| 2 3 5 1 | 2 2 1 3 | 18 6 | 424 | -0.015167 |
| 5 4 2 2 | 6 1 1 1 | 15 7 | 441 | -0.005776 |
| 6 1 1 3 | 3 2 3 1 | 9 9 | 475 | 0.009937 |
| 6 1 1 3 | 2 3 2 1 | 5 10 | 491 | 0.006018 |
| 6 1 1 3 | 1 3 3 1 | 7 10 | 493 | 0.008318 |
| 6 1 1 3 | 2 4 2 1 | 5 11 | 511 | 0.009215 |
| 6 1 1 3 | 2 4 3 1 | 8 11 | 514 | 0.009215 |
| 6 1 1 3 | 2 5 1 1 | 2 12 | 528 | -0.006170 |
| 5 1 2 3 | 3 2 1 1 | 12 9 | 478 | 0.009937 |
| 5 1 2 3 | 1 3 1 1 | 10 10 | 496 | 0.008318 |
| 5 1 2 3 | 3 5 1 1 | 12 12 | 538 | -0.021313 |
| 2 1 5 3 | 2 1 2 1 | 20 8 | 466 | 0.005926 |
| 6 7 1 5 | 3 3 2 1 | 6 15 | 592 | 0.021313 |
| 8 7 3 5 | 1 2 1 1 | 16 14 | 582 | 0.006170 |
| 2 7 5 5 | 2 3 1 2 | 18 18 | 664 | 0.010930 |
| 7 2 1 1 | 3 2 1 2 | 3 4 | 729 | -0.022021 |
| 7 2 1 1 | 3 2 2 2 | 6 4 | 732 | 0.022021 |
| 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | 0.011540 |
| 5 2 3 1 | 1 2 1 2 | 11 4 | 737 | 0.008085 |
| 5 2 3 1 | 4 2 1 3 | 14 6 | 780 | 0.008384 |
| 5 2 3 1 | 5 2 1 3 | 15 6 | 781 | 0.007042 |
| 3 2 5 1 | 1 1 1 2 | 17 3 | 723 | -0.009267 |
| 3 2 5 1 | 2 1 1 2 | 18 3 | 724 | -0.009616 |
| 3 2 5 1 | 1 1 2 2 | 19 3 | 725 | 0.007202 |
| 3 2 5 1 | 2 1 2 2 | 20 3 | 726 | 0.009552 |
| 3 2 5 1 | 1 2 1 3 | 17 6 | 783 | -0.015167 |
| 3 2 5 1 | 2 2 2 3 | 20 6 | 786 | 0.015167 |
| 7 1 1 2 | 2 3 3 1 | 8 9 | 834 | -0.006170 |
| 7 1 1 2 | 3 4 3 1 | 9 10 | 855 | 0.009937 |
| 7 1 1 2 | 3 5 1 1 | 3 11 | 869 | -0.006018 |
| 7 1 1 2 | 1 5 3 1 | 7 11 | 873 | 0.008318 |
| 8 1 2 2 | 1 5 1 1 | 10 11 | 876 | -0.008318 |
| 5 1 3 2 | 4 1 1 1 | 14 7 | 800 | 0.005776 |
| 5 1 3 2 | 2 4 1 1 | 12 10 | 858 | -0.009937 |
| 3 1 5 2 | 2 2 2 1 | 20 8 | 826 | -0.005926 |
| 3 1 5 2 | 2 3 1 1 | 18 9 | 844 | -0.021313 |
| 7 4 1 3 | 2 1 2 1 | 5 12 | 891 | 0.009215 |
| 7 4 1 3 | 2 1 3 1 | 8 12 | 894 | -0.009215 |
| 3 4 5 3 | 2 1 2 1 | 20 12 | 906 | -0.006170 |
| 8 6 2 5 | 1 1 1 1 | 10 13 | 916 | -0.021313 |
| 3 6 5 5 | 2 3 1 2 | 18 18 | 1024 | -0.010930 |
| 8 1 1 1 | 1 5 2 2 | 2 10 | 1127 | -0.012995 |
| 8 1 1 1 | 1 1 1 3 | 1 11 | 1137 | -0.007233 |
| 8 1 1 1 | 1 1 2 3 | 2 11 | 1138 | -0.010462 |
| 8 1 1 1 | 1 2 1 3 | 1 12 | 1148 | -0.013795 |
| 8 1 1 1 | 1 3 3 3 | 3 13 | 1161 | -0.007051 |
| 7 1 2 1 | 2 5 1 2 | 5 10 | 1130 | 0.015634 |
| 7 1 2 1 | 1 3 1 3 | 4 13 | 1162 | 0.016109 |
| 6 1 3 1 | 1 5 1 2 | 7 10 | 1132 | -0.009235 |
| 6 1 3 1 | 3 1 1 3 | 9 11 | 1145 | -0.010471 |
| 6 1 3 1 | 2 3 1 3 | 8 13 | 1166 | 0.017977 |
| 6 1 3 1 | 1 4 1 3 | 7 14 | 1176 | 0.012609 |
| 6 1 3 1 | 2 4 1 3 | 8 14 | 1177 | -0.008935 |
| 6 1 3 1 | 3 4 1 3 | 9 14 | 1178 | 0.005806 |
| 4 1 5 1 | 1 5 1 2 | 10 10 | 1135 | -0.012821 |
| 4 1 5 1 | 1 5 2 2 | 11 10 | 1136 | -0.017161 |
| 4 1 5 1 | 1 1 2 3 | 11 11 | 1147 | -0.007530 |
| 4 1 5 1 | 1 3 1 3 | 10 13 | 1168 | 0.020024 |
| 8 3 1 3 | 1 2 1 1 | 1 19 | 1225 | -0.009235 |
| 7 3 2 3 | 1 2 1 1 | 4 19 | 1228 | 0.007233 |
| 7 3 2 3 | 2 2 1 1 | 5 19 | 1229 | 0.010462 |
| 7 3 2 3 | 3 2 1 1 | 6 19 | 1230 | 0.012821 |
| 6 3 3 3 | 1 1 1 1 | 7 18 | 1220 | -0.012995 |
| 6 3 3 3 | 1 2 1 1 | 7 19 | 1231 | 0.017161 |
| 4 3 5 3 | 1 1 1 1 | 10 18 | 1223 | -0.015634 |
| 8 5 1 5 | 1 1 3 1 | 3 20 | 1238 | 0.010471 |
| 8 5 1 5 | 1 3 2 1 | 2 22 | 1259 | -0.020024 |
| 8 5 1 5 | 1 4 1 1 | 1 23 | 1269 | -0.012609 |
| 8 5 1 5 | 1 4 2 1 | 2 23 | 1270 | 0.008935 |
| 8 5 1 5 | 1 4 3 1 | 3 23 | 1271 | -0.005806 |
| 7 5 2 5 | 2 1 1 1 | 5 20 | 1240 | 0.007530 |
| 7 5 2 5 | 3 1 1 1 | 6 20 | 1241 | -0.013795 |
| 7 5 2 5 | 1 3 1 1 | 4 22 | 1261 | -0.017977 |
| 6 5 3 5 | 2 2 1 1 | 8 21 | 1254 | 0.007051 |
| 6 5 3 5 | 3 2 1 1 | 9 21 | 1255 | -0.016109 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9890
Printed all single excitations greater than 0.197989
Printed all double excitations greater than 0.005658
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2745
Converging for 3 roots.
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.964612
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4637696801 12.6198149513
2 0.4935004841 13.4288312800
3 0.8855628525 24.0973910215
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -108.715172969018795
@@ 8 2 -108.685442165087309
@@ 8 3 -108.293379796661256
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.6198 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4535 %
Double Excitation Contribution (+/-): 0.0961 % / 0.4504 %
||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 | 7 | | 0.695719 |
| 7 2 | 1 1 | 4 | | 0.695719 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 2 1 2 3 | 8 3 | (-) 76 | -0.003484 |
| 5 4 1 1 | 4 1 2 3 | 10 3 | (-) 78 | -0.003484 |
| 5 3 1 2 | 4 1 2 1 | 10 4 | (-) 112 | -0.003105 |
| 5 3 1 2 | 6 1 2 1 | 12 4 | (-) 114 | -0.003105 |
| 6 3 2 2 | 1 1 1 1 | 19 4 | (-) 121 | 0.003964 |
| 6 3 2 2 | 2 1 1 1 | 20 4 | (-) 122 | -0.004619 |
| 6 3 2 2 | 3 1 1 1 | 21 4 | (-) 123 | 0.003964 |
| 7 3 3 2 | 1 1 1 1 | 22 4 | (-) 124 | -0.004619 |
| 1 3 5 2 | 4 2 1 1 | 28 5 | (+) 164 | -0.003944 |
| 1 3 5 2 | 1 2 2 1 | 30 5 | (-) 166 | 0.004233 |
| 1 3 5 2 | 2 2 2 1 | 31 5 | (-) 167 | -0.006206 |
| 1 3 5 2 | 3 2 2 1 | 32 5 | (-) 168 | 0.007146 |
| 1 3 5 2 | 4 2 2 1 | 33 5 | (-) 169 | -0.008247 |
| 5 2 1 3 | 5 1 1 1 | 5 6 | (-) 175 | 0.003668 |
| 5 2 1 3 | 6 1 1 1 | 6 6 | (-) 176 | -0.003443 |
| 5 2 1 3 | 1 1 2 1 | 7 6 | (-) 177 | 0.006853 |
| 5 2 1 3 | 2 1 2 1 | 8 6 | (-) 178 | -0.004332 |
| 5 2 1 3 | 1 2 1 1 | 1 7 | (-) 205 | -0.003443 |
| 6 2 2 3 | 3 1 1 1 | 21 6 | (+) 191 | -0.003944 |
| 7 2 3 3 | 2 1 1 1 | 23 6 | (+) 193 | 0.007397 |
| 7 2 3 3 | 2 1 1 1 | 23 6 | (-) 193 | 0.007146 |
| 7 2 3 3 | 3 1 1 1 | 24 6 | (+) 194 | -0.004160 |
| 7 2 3 3 | 3 1 1 1 | 24 6 | (-) 194 | -0.008247 |
| 1 2 5 3 | 1 1 1 1 | 25 6 | (-) 195 | 0.004233 |
| 1 2 5 3 | 2 1 1 1 | 26 6 | (-) 196 | -0.006206 |
| 1 2 5 3 | 3 1 2 1 | 32 6 | (+) 202 | -0.003479 |
| 1 2 5 3 | 3 1 2 1 | 32 6 | (-) 202 | 0.006853 |
| 1 2 5 3 | 4 1 2 1 | 33 6 | (+) 203 | -0.002985 |
| 1 2 5 3 | 4 1 2 1 | 33 6 | (-) 203 | -0.004332 |
| 1 2 5 3 | 5 1 2 1 | 34 6 | (-) 204 | 0.003668 |
| 5 8 1 5 | 2 1 1 2 | 2 9 | (-) 274 | -0.004731 |
| 5 8 1 5 | 3 1 1 2 | 3 9 | (-) 275 | 0.004509 |
| 5 8 1 5 | 4 1 1 2 | 4 9 | (-) 276 | -0.004731 |
| 5 8 1 5 | 5 1 1 2 | 5 9 | (-) 277 | 0.004509 |
| 6 3 1 1 | 1 2 1 2 | 1 4 | (-) 367 | -0.011373 |
| 6 3 1 1 | 2 2 1 2 | 2 4 | (-) 368 | -0.003386 |
| 6 3 1 1 | 1 2 2 2 | 4 4 | (-) 370 | -0.005186 |
| 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 371 | -0.003362 |
| 5 3 2 1 | 1 2 1 2 | 10 4 | (-) 376 | -0.005939 |
| 5 3 2 1 | 2 2 1 2 | 11 4 | (-) 377 | -0.003978 |
| 5 3 2 1 | 3 2 1 3 | 12 6 | (+) 418 | -0.003592 |
| 5 3 2 1 | 5 2 1 3 | 14 6 | (-) 420 | -0.004189 |
| 5 3 2 1 | 6 2 1 3 | 15 6 | (-) 421 | -0.007612 |
| 8 3 3 1 | 1 2 1 3 | 16 6 | (-) 422 | -0.004525 |
| 2 3 5 1 | 1 1 1 2 | 17 3 | (-) 363 | 0.004683 |
| 2 3 5 1 | 2 1 1 2 | 18 3 | (-) 364 | 0.004731 |
| 2 3 5 1 | 1 1 2 2 | 19 3 | (-) 365 | -0.003564 |
| 2 3 5 1 | 2 1 2 2 | 20 3 | (-) 366 | -0.004919 |
| 2 3 5 1 | 1 2 2 2 | 19 4 | (-) 385 | -0.003029 |
| 2 3 5 1 | 1 2 1 3 | 17 6 | (-) 423 | 0.003258 |
| 2 3 5 1 | 1 2 2 3 | 19 6 | (-) 425 | -0.003116 |
| 5 4 2 2 | 6 1 1 1 | 15 7 | (-) 441 | 0.003146 |
| 6 1 1 3 | 3 3 2 1 | 6 10 | (+) 492 | 0.005009 |
| 6 1 1 3 | 1 4 2 1 | 4 11 | (+) 510 | 0.003180 |
| 6 1 1 3 | 2 4 3 1 | 8 11 | (-) 514 | -0.004658 |
| 6 1 1 3 | 2 5 1 1 | 2 12 | (-) 528 | 0.003251 |
| 6 1 1 3 | 3 5 1 1 | 3 12 | (-) 529 | 0.004084 |
| 5 1 2 3 | 3 2 1 1 | 12 9 | (-) 478 | -0.005001 |
| 5 1 2 3 | 1 3 1 1 | 10 10 | (-) 496 | -0.004101 |
| 5 1 2 3 | 5 4 1 1 | 14 11 | (-) 520 | -0.006672 |
| 5 1 2 3 | 3 5 1 1 | 12 12 | (+) 538 | -0.003893 |
| 8 1 3 3 | 1 3 1 1 | 16 10 | (+) 502 | 0.003360 |
| 8 1 3 3 | 1 3 1 1 | 16 10 | (-) 502 | -0.005130 |
| 2 1 5 3 | 2 2 1 1 | 18 9 | (+) 484 | 0.004247 |
| 2 1 5 3 | 2 2 1 1 | 18 9 | (-) 484 | -0.012138 |
| 2 1 5 3 | 1 2 2 1 | 19 9 | (+) 485 | -0.003874 |
| 2 1 5 3 | 1 2 2 1 | 19 9 | (-) 485 | -0.004831 |
| 2 1 5 3 | 1 3 1 1 | 17 10 | (+) 503 | 0.003423 |
| 6 7 1 5 | 3 3 2 1 | 6 15 | (-) 592 | 0.010423 |
| 2 7 5 5 | 2 2 2 1 | 20 14 | (-) 586 | 0.003703 |
| 2 7 5 5 | 2 3 1 2 | 18 18 | (-) 664 | 0.005183 |
| 7 2 1 1 | 1 2 1 2 | 1 4 | (-) 727 | -0.003386 |
| 7 2 1 1 | 3 2 1 2 | 3 4 | (-) 729 | 0.005186 |
| 7 2 1 1 | 1 2 2 2 | 4 4 | (-) 730 | -0.003362 |
| 7 2 1 1 | 3 2 2 2 | 6 4 | (-) 732 | -0.011373 |
| 7 2 1 1 | 1 1 2 3 | 4 5 | (-) 750 | -0.003029 |
| 8 2 2 1 | 1 2 1 2 | 10 4 | (-) 736 | -0.005939 |
| 5 2 3 1 | 1 2 1 2 | 11 4 | (-) 737 | -0.003978 |
| 5 2 3 1 | 2 2 1 3 | 12 6 | (+) 778 | -0.003592 |
| 5 2 3 1 | 4 2 1 3 | 14 6 | (-) 780 | -0.004189 |
| 5 2 3 1 | 5 2 1 3 | 15 6 | (-) 781 | -0.004525 |
| 5 2 3 1 | 6 2 1 3 | 16 6 | (-) 782 | 0.003258 |
| 3 2 5 1 | 1 1 1 2 | 17 3 | (-) 723 | 0.004683 |
| 3 2 5 1 | 2 1 1 2 | 18 3 | (-) 724 | 0.004731 |
| 3 2 5 1 | 1 1 2 2 | 19 3 | (-) 725 | -0.003564 |
| 3 2 5 1 | 2 1 2 2 | 20 3 | (-) 726 | -0.004919 |
| 3 2 5 1 | 2 2 1 3 | 18 6 | (-) 784 | -0.003116 |
| 3 2 5 1 | 2 2 2 3 | 20 6 | (-) 786 | -0.007612 |
| 7 1 1 2 | 3 4 3 1 | 9 10 | (-) 855 | 0.005001 |
| 7 1 1 2 | 1 5 2 1 | 4 11 | (+) 870 | 0.005009 |
| 7 1 1 2 | 1 5 3 1 | 7 11 | (-) 873 | 0.004101 |
| 5 1 3 2 | 4 1 1 1 | 14 7 | (-) 800 | 0.003146 |
| 5 1 3 2 | 1 3 1 1 | 11 9 | (-) 837 | -0.003703 |
| 5 1 3 2 | 6 4 1 1 | 16 10 | (+) 862 | 0.004247 |
| 5 1 3 2 | 6 4 1 1 | 16 10 | (-) 862 | -0.012138 |
| 5 1 3 2 | 4 5 1 1 | 14 11 | (+) 880 | 0.003360 |
| 5 1 3 2 | 4 5 1 1 | 14 11 | (-) 880 | -0.005130 |
| 5 1 3 2 | 5 5 1 1 | 15 11 | (+) 881 | 0.003423 |
| 3 1 5 2 | 2 3 1 1 | 18 9 | (-) 844 | 0.010423 |
| 3 1 5 2 | 1 4 1 1 | 17 10 | (+) 863 | -0.003874 |
| 3 1 5 2 | 1 4 1 1 | 17 10 | (-) 863 | -0.004831 |
| 7 4 1 3 | 2 1 1 1 | 2 12 | (+) 888 | 0.003180 |
| 7 4 1 3 | 2 1 2 1 | 5 12 | (-) 891 | 0.004658 |
| 5 4 3 3 | 2 1 1 1 | 12 12 | (-) 898 | -0.006672 |
| 3 4 5 3 | 2 1 2 1 | 20 12 | (-) 906 | -0.003251 |
| 7 6 1 5 | 3 1 2 1 | 6 13 | (-) 912 | -0.004084 |
| 8 6 2 5 | 1 1 1 1 | 10 13 | (+) 916 | 0.003893 |
| 3 6 5 5 | 2 3 1 2 | 18 18 | (-) 1024 | 0.005183 |
| 8 1 1 1 | 1 5 2 2 | 2 10 | (+) 1127 | 0.004662 |
| 8 1 1 1 | 1 5 2 2 | 2 10 | (-) 1127 | 0.006755 |
| 8 1 1 1 | 1 1 1 3 | 1 11 | (-) 1137 | 0.003627 |
| 8 1 1 1 | 1 1 2 3 | 2 11 | (-) 1138 | 0.004921 |
| 8 1 1 1 | 1 2 1 3 | 1 12 | (-) 1148 | 0.006882 |
| 8 1 1 1 | 1 3 3 3 | 3 13 | (+) 1161 | -0.003609 |
| 8 1 1 1 | 1 3 3 3 | 3 13 | (-) 1161 | 0.003604 |
| 7 1 2 1 | 2 5 1 2 | 5 10 | (+) 1130 | 0.003860 |
| 7 1 2 1 | 2 5 1 2 | 5 10 | (-) 1130 | -0.007472 |
| 7 1 2 1 | 1 3 1 3 | 4 13 | (+) 1162 | 0.005276 |
| 7 1 2 1 | 1 3 1 3 | 4 13 | (-) 1162 | -0.008227 |
| 6 1 3 1 | 1 5 1 2 | 7 10 | (+) 1132 | 0.003249 |
| 6 1 3 1 | 1 5 1 2 | 7 10 | (-) 1132 | 0.004622 |
| 6 1 3 1 | 3 1 1 3 | 9 11 | (-) 1145 | 0.004809 |
| 6 1 3 1 | 2 3 1 3 | 8 13 | (-) 1166 | -0.006077 |
| 6 1 3 1 | 1 4 1 3 | 7 14 | (-) 1176 | -0.006371 |
| 6 1 3 1 | 2 4 1 3 | 8 14 | (-) 1177 | 0.004718 |
| 4 1 5 1 | 1 4 2 2 | 11 9 | (+) 1125 | -0.004542 |
| 4 1 5 1 | 1 5 1 2 | 10 10 | (-) 1135 | 0.008414 |
| 4 1 5 1 | 1 5 2 2 | 11 10 | (-) 1136 | 0.005974 |
| 4 1 5 1 | 1 1 2 3 | 11 11 | (-) 1147 | 0.003790 |
| 4 1 5 1 | 1 3 1 3 | 10 13 | (-) 1168 | -0.010013 |
| 8 3 1 3 | 1 2 1 1 | 1 19 | (+) 1225 | -0.003249 |
| 8 3 1 3 | 1 2 1 1 | 1 19 | (-) 1225 | -0.004622 |
| 7 3 2 3 | 2 1 1 1 | 5 18 | (+) 1218 | -0.004542 |
| 7 3 2 3 | 1 2 1 1 | 4 19 | (+) 1228 | -0.007397 |
| 7 3 2 3 | 1 2 1 1 | 4 19 | (-) 1228 | 0.003627 |
| 7 3 2 3 | 2 2 1 1 | 5 19 | (+) 1229 | 0.004160 |
| 7 3 2 3 | 2 2 1 1 | 5 19 | (-) 1229 | 0.004921 |
| 7 3 2 3 | 3 2 1 1 | 6 19 | (-) 1230 | 0.008414 |
| 6 3 3 3 | 1 1 1 1 | 7 18 | (+) 1220 | -0.004662 |
| 6 3 3 3 | 1 1 1 1 | 7 18 | (-) 1220 | -0.006755 |
| 6 3 3 3 | 1 2 1 1 | 7 19 | (-) 1231 | 0.005974 |
| 4 3 5 3 | 1 1 1 1 | 10 18 | (+) 1223 | 0.003860 |
| 4 3 5 3 | 1 1 1 1 | 10 18 | (-) 1223 | -0.007472 |
| 8 5 1 5 | 1 1 3 1 | 3 20 | (-) 1238 | 0.004809 |
| 8 5 1 5 | 1 3 2 1 | 2 22 | (+) 1259 | 0.003479 |
| 8 5 1 5 | 1 3 2 1 | 2 22 | (-) 1259 | -0.010013 |
| 8 5 1 5 | 1 3 3 1 | 3 22 | (+) 1260 | 0.002985 |
| 8 5 1 5 | 1 4 1 1 | 1 23 | (-) 1269 | -0.006371 |
| 8 5 1 5 | 1 4 2 1 | 2 23 | (-) 1270 | 0.004718 |
| 7 5 2 5 | 2 1 1 1 | 5 20 | (-) 1240 | 0.003790 |
| 7 5 2 5 | 3 1 1 1 | 6 20 | (-) 1241 | -0.006882 |
| 7 5 2 5 | 1 3 1 1 | 4 22 | (-) 1261 | -0.006077 |
| 6 5 3 5 | 2 2 1 1 | 8 21 | (+) 1254 | -0.003609 |
| 6 5 3 5 | 2 2 1 1 | 8 21 | (-) 1254 | 0.003604 |
| 6 5 3 5 | 3 2 1 1 | 9 21 | (+) 1255 | 0.005276 |
| 6 5 3 5 | 3 2 1 1 | 9 21 | (-) 1255 | -0.008227 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9862
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 : 13.4288 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9352 %
Double Excitation Contribution (+/-): 0.1224 % / 0.9424 %
||T1||/||T2|| : 9.6392
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 7 | | 0.696110 |
| 7 2 | 1 1 | 4 | | -0.696110 |
+-----------------------------------------------------------------------------+
| 5 3 2 1 | 1 2 1 2 | 10 4 | (-) 376 | -0.021170 |
| 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | -0.041078 |
| 8 2 2 1 | 1 2 1 2 | 10 4 | (-) 736 | 0.021170 |
| 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | 0.041078 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9866
Printed all single excitations greater than 0.198932
Printed all double excitations greater than 0.020638
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.0974 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.2300 %
Double Excitation Contribution (+/-): 0.4494 % / 98.3206 %
||T1||/||T2|| : 0.1116
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 5 | 1 2 | 11 | | -0.069827 |
| 8 1 | 1 3 | 3 | | 0.086010 |
+-----------------------------------------------------------------------------+
| 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | 0.687036 |
| 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | 0.687036 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.022181
Printed all double excitations greater than 0.198766
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= 0.885563
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.463954 12.624817
2 0.493808 13.437209
3 0.887255 24.143437
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= 0.887255
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.463950 12.624727
2 0.493804 13.437079
3 0.887220 24.142492
Converged root to diff. 0.000035 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -108.291722372347053
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.6247 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4542 %
Double Excitation Contribution (+/-): 0.0959 % / 0.4498 %
||T1||/||T2|| : 13.4994
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 7 | | 0.695717 |
| 7 2 | 1 1 | 4 | | 0.695717 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 2 1 2 3 | 8 3 | (-) 76 | -0.003485 |
| 5 4 1 1 | 4 1 2 3 | 10 3 | (-) 78 | -0.003485 |
| 5 3 1 2 | 4 1 2 1 | 10 4 | (-) 112 | -0.003104 |
| 5 3 1 2 | 6 1 2 1 | 12 4 | (-) 114 | -0.003104 |
| 6 3 2 2 | 1 1 1 1 | 19 4 | (-) 121 | 0.003964 |
| 6 3 2 2 | 2 1 1 1 | 20 4 | (-) 122 | -0.004619 |
| 6 3 2 2 | 3 1 1 1 | 21 4 | (-) 123 | 0.003964 |
| 7 3 3 2 | 1 1 1 1 | 22 4 | (-) 124 | -0.004619 |
| 1 3 5 2 | 4 2 1 1 | 28 5 | (+) 164 | -0.003941 |
| 1 3 5 2 | 1 2 2 1 | 30 5 | (-) 166 | 0.004234 |
| 1 3 5 2 | 2 2 2 1 | 31 5 | (-) 167 | -0.006212 |
| 1 3 5 2 | 3 2 2 1 | 32 5 | (-) 168 | 0.007142 |
| 1 3 5 2 | 4 2 2 1 | 33 5 | (-) 169 | -0.008249 |
| 5 2 1 3 | 5 1 1 1 | 5 6 | (-) 175 | 0.003665 |
| 5 2 1 3 | 6 1 1 1 | 6 6 | (-) 176 | -0.003444 |
| 5 2 1 3 | 1 1 2 1 | 7 6 | (-) 177 | 0.006847 |
| 5 2 1 3 | 2 1 2 1 | 8 6 | (-) 178 | -0.004332 |
| 5 2 1 3 | 1 2 1 1 | 1 7 | (-) 205 | -0.003444 |
| 6 2 2 3 | 3 1 1 1 | 21 6 | (+) 191 | -0.003941 |
| 7 2 3 3 | 2 1 1 1 | 23 6 | (+) 193 | 0.007377 |
| 7 2 3 3 | 2 1 1 1 | 23 6 | (-) 193 | 0.007142 |
| 7 2 3 3 | 3 1 1 1 | 24 6 | (+) 194 | -0.004153 |
| 7 2 3 3 | 3 1 1 1 | 24 6 | (-) 194 | -0.008249 |
| 1 2 5 3 | 1 1 1 1 | 25 6 | (-) 195 | 0.004234 |
| 1 2 5 3 | 2 1 1 1 | 26 6 | (-) 196 | -0.006212 |
| 1 2 5 3 | 3 1 2 1 | 32 6 | (+) 202 | -0.003474 |
| 1 2 5 3 | 3 1 2 1 | 32 6 | (-) 202 | 0.006847 |
| 1 2 5 3 | 4 1 2 1 | 33 6 | (+) 203 | -0.002988 |
| 1 2 5 3 | 4 1 2 1 | 33 6 | (-) 203 | -0.004332 |
| 1 2 5 3 | 5 1 2 1 | 34 6 | (-) 204 | 0.003665 |
| 5 8 1 5 | 2 1 1 2 | 2 9 | (-) 274 | -0.004731 |
| 5 8 1 5 | 3 1 1 2 | 3 9 | (-) 275 | 0.004511 |
| 5 8 1 5 | 4 1 1 2 | 4 9 | (-) 276 | -0.004731 |
| 5 8 1 5 | 5 1 1 2 | 5 9 | (-) 277 | 0.004511 |
| 6 3 1 1 | 1 2 1 2 | 1 4 | (-) 367 | -0.011367 |
| 6 3 1 1 | 2 2 1 2 | 2 4 | (-) 368 | -0.003381 |
| 6 3 1 1 | 1 2 2 2 | 4 4 | (-) 370 | -0.005182 |
| 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 371 | -0.003362 |
| 5 3 2 1 | 1 2 1 2 | 10 4 | (-) 376 | -0.005931 |
| 5 3 2 1 | 2 2 1 2 | 11 4 | (-) 377 | -0.003974 |
| 5 3 2 1 | 3 2 1 3 | 12 6 | (+) 418 | -0.003591 |
| 5 3 2 1 | 5 2 1 3 | 14 6 | (-) 420 | -0.004189 |
| 5 3 2 1 | 6 2 1 3 | 15 6 | (-) 421 | -0.007609 |
| 8 3 3 1 | 1 2 1 3 | 16 6 | (-) 422 | -0.004521 |
| 2 3 5 1 | 1 1 1 2 | 17 3 | (-) 363 | 0.004681 |
| 2 3 5 1 | 2 1 1 2 | 18 3 | (-) 364 | 0.004729 |
| 2 3 5 1 | 1 1 2 2 | 19 3 | (-) 365 | -0.003557 |
| 2 3 5 1 | 2 1 2 2 | 20 3 | (-) 366 | -0.004918 |
| 2 3 5 1 | 1 2 2 2 | 19 4 | (-) 385 | -0.003029 |
| 2 3 5 1 | 1 2 1 3 | 17 6 | (-) 423 | 0.003258 |
| 2 3 5 1 | 1 2 2 3 | 19 6 | (-) 425 | -0.003117 |
| 5 4 2 2 | 6 1 1 1 | 15 7 | (-) 441 | 0.003145 |
| 6 1 1 3 | 3 3 2 1 | 6 10 | (+) 492 | 0.005011 |
| 6 1 1 3 | 1 4 2 1 | 4 11 | (+) 510 | 0.003179 |
| 6 1 1 3 | 2 4 3 1 | 8 11 | (-) 514 | -0.004657 |
| 6 1 1 3 | 2 5 1 1 | 2 12 | (-) 528 | 0.003252 |
| 6 1 1 3 | 3 5 1 1 | 3 12 | (-) 529 | 0.004084 |
| 5 1 2 3 | 3 2 1 1 | 12 9 | (-) 478 | -0.004999 |
| 5 1 2 3 | 1 3 1 1 | 10 10 | (-) 496 | -0.004101 |
| 5 1 2 3 | 5 4 1 1 | 14 11 | (-) 520 | -0.006668 |
| 5 1 2 3 | 3 5 1 1 | 12 12 | (+) 538 | -0.003892 |
| 8 1 3 3 | 1 3 1 1 | 16 10 | (+) 502 | 0.003354 |
| 8 1 3 3 | 1 3 1 1 | 16 10 | (-) 502 | -0.005123 |
| 2 1 5 3 | 2 2 1 1 | 18 9 | (+) 484 | 0.004232 |
| 2 1 5 3 | 2 2 1 1 | 18 9 | (-) 484 | -0.012119 |
| 2 1 5 3 | 1 2 2 1 | 19 9 | (+) 485 | -0.003870 |
| 2 1 5 3 | 1 2 2 1 | 19 9 | (-) 485 | -0.004827 |
| 2 1 5 3 | 1 3 1 1 | 17 10 | (+) 503 | 0.003421 |
| 6 7 1 5 | 3 3 2 1 | 6 15 | (-) 592 | 0.010419 |
| 2 7 5 5 | 2 2 2 1 | 20 14 | (-) 586 | 0.003702 |
| 2 7 5 5 | 2 3 1 2 | 18 18 | (-) 664 | 0.005182 |
| 7 2 1 1 | 1 2 1 2 | 1 4 | (-) 727 | -0.003381 |
| 7 2 1 1 | 3 2 1 2 | 3 4 | (-) 729 | 0.005182 |
| 7 2 1 1 | 1 2 2 2 | 4 4 | (-) 730 | -0.003362 |
| 7 2 1 1 | 3 2 2 2 | 6 4 | (-) 732 | -0.011367 |
| 7 2 1 1 | 1 1 2 3 | 4 5 | (-) 750 | -0.003029 |
| 8 2 2 1 | 1 2 1 2 | 10 4 | (-) 736 | -0.005931 |
| 5 2 3 1 | 1 2 1 2 | 11 4 | (-) 737 | -0.003974 |
| 5 2 3 1 | 2 2 1 3 | 12 6 | (+) 778 | -0.003591 |
| 5 2 3 1 | 4 2 1 3 | 14 6 | (-) 780 | -0.004189 |
| 5 2 3 1 | 5 2 1 3 | 15 6 | (-) 781 | -0.004521 |
| 5 2 3 1 | 6 2 1 3 | 16 6 | (-) 782 | 0.003258 |
| 3 2 5 1 | 1 1 1 2 | 17 3 | (-) 723 | 0.004681 |
| 3 2 5 1 | 2 1 1 2 | 18 3 | (-) 724 | 0.004729 |
| 3 2 5 1 | 1 1 2 2 | 19 3 | (-) 725 | -0.003557 |
| 3 2 5 1 | 2 1 2 2 | 20 3 | (-) 726 | -0.004918 |
| 3 2 5 1 | 2 2 1 3 | 18 6 | (-) 784 | -0.003117 |
| 3 2 5 1 | 2 2 2 3 | 20 6 | (-) 786 | -0.007609 |
| 7 1 1 2 | 3 4 3 1 | 9 10 | (-) 855 | 0.004999 |
| 7 1 1 2 | 1 5 2 1 | 4 11 | (+) 870 | 0.005011 |
| 7 1 1 2 | 1 5 3 1 | 7 11 | (-) 873 | 0.004101 |
| 5 1 3 2 | 4 1 1 1 | 14 7 | (-) 800 | 0.003145 |
| 5 1 3 2 | 1 3 1 1 | 11 9 | (-) 837 | -0.003702 |
| 5 1 3 2 | 6 4 1 1 | 16 10 | (+) 862 | 0.004232 |
| 5 1 3 2 | 6 4 1 1 | 16 10 | (-) 862 | -0.012119 |
| 5 1 3 2 | 4 5 1 1 | 14 11 | (+) 880 | 0.003354 |
| 5 1 3 2 | 4 5 1 1 | 14 11 | (-) 880 | -0.005123 |
| 5 1 3 2 | 5 5 1 1 | 15 11 | (+) 881 | 0.003421 |
| 3 1 5 2 | 2 3 1 1 | 18 9 | (-) 844 | 0.010419 |
| 3 1 5 2 | 1 4 1 1 | 17 10 | (+) 863 | -0.003870 |
| 3 1 5 2 | 1 4 1 1 | 17 10 | (-) 863 | -0.004827 |
| 7 4 1 3 | 2 1 1 1 | 2 12 | (+) 888 | 0.003179 |
| 7 4 1 3 | 2 1 2 1 | 5 12 | (-) 891 | 0.004657 |
| 5 4 3 3 | 2 1 1 1 | 12 12 | (-) 898 | -0.006668 |
| 3 4 5 3 | 2 1 2 1 | 20 12 | (-) 906 | -0.003252 |
| 7 6 1 5 | 3 1 2 1 | 6 13 | (-) 912 | -0.004084 |
| 8 6 2 5 | 1 1 1 1 | 10 13 | (+) 916 | 0.003892 |
| 3 6 5 5 | 2 3 1 2 | 18 18 | (-) 1024 | 0.005182 |
| 8 1 1 1 | 1 5 2 2 | 2 10 | (+) 1127 | 0.004661 |
| 8 1 1 1 | 1 5 2 2 | 2 10 | (-) 1127 | 0.006751 |
| 8 1 1 1 | 1 1 1 3 | 1 11 | (-) 1137 | 0.003609 |
| 8 1 1 1 | 1 1 2 3 | 2 11 | (-) 1138 | 0.004928 |
| 8 1 1 1 | 1 2 1 3 | 1 12 | (-) 1148 | 0.006879 |
| 8 1 1 1 | 1 3 3 3 | 3 13 | (+) 1161 | -0.003604 |
| 8 1 1 1 | 1 3 3 3 | 3 13 | (-) 1161 | 0.003599 |
| 7 1 2 1 | 2 5 1 2 | 5 10 | (+) 1130 | 0.003844 |
| 7 1 2 1 | 2 5 1 2 | 5 10 | (-) 1130 | -0.007456 |
| 7 1 2 1 | 1 3 1 3 | 4 13 | (+) 1162 | 0.005270 |
| 7 1 2 1 | 1 3 1 3 | 4 13 | (-) 1162 | -0.008220 |
| 6 1 3 1 | 1 5 1 2 | 7 10 | (+) 1132 | 0.003248 |
| 6 1 3 1 | 1 5 1 2 | 7 10 | (-) 1132 | 0.004619 |
| 6 1 3 1 | 3 1 1 3 | 9 11 | (-) 1145 | 0.004801 |
| 6 1 3 1 | 2 3 1 3 | 8 13 | (-) 1166 | -0.006069 |
| 6 1 3 1 | 1 4 1 3 | 7 14 | (-) 1176 | -0.006364 |
| 6 1 3 1 | 2 4 1 3 | 8 14 | (-) 1177 | 0.004716 |
| 4 1 5 1 | 1 4 2 2 | 11 9 | (+) 1125 | -0.004537 |
| 4 1 5 1 | 1 5 1 2 | 10 10 | (-) 1135 | 0.008393 |
| 4 1 5 1 | 1 5 2 2 | 11 10 | (-) 1136 | 0.005981 |
| 4 1 5 1 | 1 1 2 3 | 11 11 | (-) 1147 | 0.003786 |
| 4 1 5 1 | 1 3 1 3 | 10 13 | (-) 1168 | -0.010002 |
| 8 3 1 3 | 1 2 1 1 | 1 19 | (+) 1225 | -0.003248 |
| 8 3 1 3 | 1 2 1 1 | 1 19 | (-) 1225 | -0.004619 |
| 7 3 2 3 | 2 1 1 1 | 5 18 | (+) 1218 | -0.004537 |
| 7 3 2 3 | 1 2 1 1 | 4 19 | (+) 1228 | -0.007377 |
| 7 3 2 3 | 1 2 1 1 | 4 19 | (-) 1228 | 0.003609 |
| 7 3 2 3 | 2 2 1 1 | 5 19 | (+) 1229 | 0.004153 |
| 7 3 2 3 | 2 2 1 1 | 5 19 | (-) 1229 | 0.004928 |
| 7 3 2 3 | 3 2 1 1 | 6 19 | (-) 1230 | 0.008393 |
| 6 3 3 3 | 1 1 1 1 | 7 18 | (+) 1220 | -0.004661 |
| 6 3 3 3 | 1 1 1 1 | 7 18 | (-) 1220 | -0.006751 |
| 6 3 3 3 | 1 2 1 1 | 7 19 | (-) 1231 | 0.005981 |
| 4 3 5 3 | 1 1 1 1 | 10 18 | (+) 1223 | 0.003844 |
| 4 3 5 3 | 1 1 1 1 | 10 18 | (-) 1223 | -0.007456 |
| 8 5 1 5 | 1 1 3 1 | 3 20 | (-) 1238 | 0.004801 |
| 8 5 1 5 | 1 3 2 1 | 2 22 | (+) 1259 | 0.003474 |
| 8 5 1 5 | 1 3 2 1 | 2 22 | (-) 1259 | -0.010002 |
| 8 5 1 5 | 1 3 3 1 | 3 22 | (+) 1260 | 0.002988 |
| 8 5 1 5 | 1 4 1 1 | 1 23 | (-) 1269 | -0.006364 |
| 8 5 1 5 | 1 4 2 1 | 2 23 | (-) 1270 | 0.004716 |
| 7 5 2 5 | 2 1 1 1 | 5 20 | (-) 1240 | 0.003786 |
| 7 5 2 5 | 3 1 1 1 | 6 20 | (-) 1241 | -0.006879 |
| 7 5 2 5 | 1 3 1 1 | 4 22 | (-) 1261 | -0.006069 |
| 6 5 3 5 | 2 2 1 1 | 8 21 | (+) 1254 | -0.003604 |
| 6 5 3 5 | 2 2 1 1 | 8 21 | (-) 1254 | 0.003599 |
| 6 5 3 5 | 3 2 1 1 | 9 21 | (+) 1255 | 0.005270 |
| 6 5 3 5 | 3 2 1 1 | 9 21 | (-) 1255 | -0.008220 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9862
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 : 13.4371 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9408 %
Double Excitation Contribution (+/-): 0.1221 % / 0.9371 %
||T1||/||T2|| : 9.6648
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 7 | | 0.696123 |
| 7 2 | 1 1 | 4 | | -0.696123 |
+-----------------------------------------------------------------------------+
| 5 3 2 1 | 1 2 1 2 | 10 4 | (-) 376 | -0.021129 |
| 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | -0.040816 |
| 8 2 2 1 | 1 2 1 2 | 10 4 | (-) 736 | 0.021129 |
| 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | 0.040816 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9866
Printed all single excitations greater than 0.198938
Printed all double excitations greater than 0.020584
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.1425 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.2357 %
Double Excitation Contribution (+/-): 0.4479 % / 98.3164 %
||T1||/||T2|| : 0.1119
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 5 | 1 2 | 11 | | -0.070038 |
| 8 1 | 1 3 | 3 | | 0.086171 |
+-----------------------------------------------------------------------------+
| 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | 0.687013 |
| 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | 0.687013 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.022233
Printed all double excitations greater than 0.198760
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= 0.493804
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.464727 12.645859
2 0.495096 13.472251
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= 0.495096
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.464725 12.645805
2 0.495093 13.472176
Converged root to diff. 0.000003 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -108.683849266458509
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.6458 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4574 %
Double Excitation Contribution (+/-): 0.0952 % / 0.4474 %
||T1||/||T2|| : 13.5387
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 7 | | 0.695695 |
| 7 2 | 1 1 | 4 | | 0.695695 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 2 1 2 3 | 8 3 | (-) 76 | -0.003489 |
| 5 4 1 1 | 4 1 2 3 | 10 3 | (-) 78 | -0.003489 |
| 5 3 1 2 | 4 1 2 1 | 10 4 | (-) 112 | -0.003101 |
| 5 3 1 2 | 6 1 2 1 | 12 4 | (-) 114 | -0.003101 |
| 6 3 2 2 | 1 1 1 1 | 19 4 | (-) 121 | 0.003963 |
| 6 3 2 2 | 2 1 1 1 | 20 4 | (-) 122 | -0.004622 |
| 6 3 2 2 | 3 1 1 1 | 21 4 | (-) 123 | 0.003963 |
| 7 3 3 2 | 1 1 1 1 | 22 4 | (-) 124 | -0.004622 |
| 1 3 5 2 | 4 2 1 1 | 28 5 | (+) 164 | -0.003935 |
| 1 3 5 2 | 1 2 2 1 | 30 5 | (-) 166 | 0.004243 |
| 1 3 5 2 | 2 2 2 1 | 31 5 | (-) 167 | -0.006233 |
| 1 3 5 2 | 3 2 2 1 | 32 5 | (-) 168 | 0.007131 |
| 1 3 5 2 | 4 2 2 1 | 33 5 | (-) 169 | -0.008256 |
| 5 2 1 3 | 5 1 1 1 | 5 6 | (-) 175 | 0.003658 |
| 5 2 1 3 | 6 1 1 1 | 6 6 | (-) 176 | -0.003450 |
| 5 2 1 3 | 1 1 2 1 | 7 6 | (-) 177 | 0.006829 |
| 5 2 1 3 | 2 1 2 1 | 8 6 | (-) 178 | -0.004331 |
| 5 2 1 3 | 1 2 1 1 | 1 7 | (-) 205 | -0.003450 |
| 6 2 2 3 | 3 1 1 1 | 21 6 | (+) 191 | -0.003935 |
| 7 2 3 3 | 2 1 1 1 | 23 6 | (+) 193 | 0.007292 |
| 7 2 3 3 | 2 1 1 1 | 23 6 | (-) 193 | 0.007131 |
| 7 2 3 3 | 3 1 1 1 | 24 6 | (+) 194 | -0.004124 |
| 7 2 3 3 | 3 1 1 1 | 24 6 | (-) 194 | -0.008256 |
| 1 2 5 3 | 1 1 1 1 | 25 6 | (-) 195 | 0.004243 |
| 1 2 5 3 | 2 1 1 1 | 26 6 | (-) 196 | -0.006233 |
| 1 2 5 3 | 3 1 2 1 | 32 6 | (+) 202 | -0.003455 |
| 1 2 5 3 | 3 1 2 1 | 32 6 | (-) 202 | 0.006829 |
| 1 2 5 3 | 4 1 2 1 | 33 6 | (+) 203 | -0.002992 |
| 1 2 5 3 | 4 1 2 1 | 33 6 | (-) 203 | -0.004331 |
| 1 2 5 3 | 5 1 2 1 | 34 6 | (-) 204 | 0.003658 |
| 5 8 1 5 | 2 1 1 2 | 2 9 | (-) 274 | -0.004734 |
| 5 8 1 5 | 3 1 1 2 | 3 9 | (-) 275 | 0.004519 |
| 5 8 1 5 | 4 1 1 2 | 4 9 | (-) 276 | -0.004734 |
| 5 8 1 5 | 5 1 1 2 | 5 9 | (-) 277 | 0.004519 |
| 6 3 1 1 | 1 2 1 2 | 1 4 | (-) 367 | -0.011346 |
| 6 3 1 1 | 2 2 1 2 | 2 4 | (-) 368 | -0.003365 |
| 6 3 1 1 | 1 2 2 2 | 4 4 | (-) 370 | -0.005172 |
| 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 371 | -0.003359 |
| 5 3 2 1 | 1 2 1 2 | 10 4 | (-) 376 | -0.005895 |
| 5 3 2 1 | 2 2 1 2 | 11 4 | (-) 377 | -0.003956 |
| 5 3 2 1 | 3 2 1 3 | 12 6 | (+) 418 | -0.003588 |
| 5 3 2 1 | 5 2 1 3 | 14 6 | (-) 420 | -0.004188 |
| 5 3 2 1 | 6 2 1 3 | 15 6 | (-) 421 | -0.007594 |
| 8 3 3 1 | 1 2 1 3 | 16 6 | (-) 422 | -0.004496 |
| 2 3 5 1 | 1 1 1 2 | 17 3 | (-) 363 | 0.004675 |
| 2 3 5 1 | 2 1 1 2 | 18 3 | (-) 364 | 0.004723 |
| 2 3 5 1 | 1 1 2 2 | 19 3 | (-) 365 | -0.003530 |
| 2 3 5 1 | 2 1 2 2 | 20 3 | (-) 366 | -0.004917 |
| 2 3 5 1 | 1 2 2 2 | 19 4 | (-) 385 | -0.003026 |
| 2 3 5 1 | 1 2 1 3 | 17 6 | (-) 423 | 0.003252 |
| 2 3 5 1 | 1 2 2 3 | 19 6 | (-) 425 | -0.003117 |
| 5 4 2 2 | 6 1 1 1 | 15 7 | (-) 441 | 0.003137 |
| 6 1 1 3 | 3 3 2 1 | 6 10 | (+) 492 | 0.005016 |
| 6 1 1 3 | 2 4 1 1 | 2 11 | (+) 508 | -0.002954 |
| 6 1 1 3 | 1 4 2 1 | 4 11 | (+) 510 | 0.003179 |
| 6 1 1 3 | 2 4 3 1 | 8 11 | (-) 514 | -0.004654 |
| 6 1 1 3 | 2 5 1 1 | 2 12 | (-) 528 | 0.003256 |
| 6 1 1 3 | 3 5 1 1 | 3 12 | (-) 529 | 0.004083 |
| 5 1 2 3 | 3 2 1 1 | 12 9 | (-) 478 | -0.004991 |
| 5 1 2 3 | 1 3 1 1 | 10 10 | (-) 496 | -0.004098 |
| 5 1 2 3 | 5 4 1 1 | 14 11 | (-) 520 | -0.006645 |
| 5 1 2 3 | 3 5 1 1 | 12 12 | (+) 538 | -0.003887 |
| 8 1 3 3 | 1 3 1 1 | 16 10 | (+) 502 | 0.003323 |
| 8 1 3 3 | 1 3 1 1 | 16 10 | (-) 502 | -0.005093 |
| 2 1 5 3 | 2 2 1 1 | 18 9 | (+) 484 | 0.004170 |
| 2 1 5 3 | 2 2 1 1 | 18 9 | (-) 484 | -0.012023 |
| 2 1 5 3 | 1 2 2 1 | 19 9 | (+) 485 | -0.003853 |
| 2 1 5 3 | 1 2 2 1 | 19 9 | (-) 485 | -0.004806 |
| 2 1 5 3 | 1 3 1 1 | 17 10 | (+) 503 | 0.003416 |
| 6 7 1 5 | 3 3 2 1 | 6 15 | (-) 592 | 0.010400 |
| 2 7 5 5 | 2 2 2 1 | 20 14 | (-) 586 | 0.003698 |
| 2 7 5 5 | 2 3 1 2 | 18 18 | (-) 664 | 0.005179 |
| 7 2 1 1 | 1 2 1 2 | 1 4 | (-) 727 | -0.003365 |
| 7 2 1 1 | 3 2 1 2 | 3 4 | (-) 729 | 0.005172 |
| 7 2 1 1 | 1 2 2 2 | 4 4 | (-) 730 | -0.003359 |
| 7 2 1 1 | 3 2 2 2 | 6 4 | (-) 732 | -0.011346 |
| 7 2 1 1 | 1 1 2 3 | 4 5 | (-) 750 | -0.003026 |
| 8 2 2 1 | 1 2 1 2 | 10 4 | (-) 736 | -0.005895 |
| 5 2 3 1 | 1 2 1 2 | 11 4 | (-) 737 | -0.003956 |
| 5 2 3 1 | 2 2 1 3 | 12 6 | (+) 778 | -0.003588 |
| 5 2 3 1 | 4 2 1 3 | 14 6 | (-) 780 | -0.004188 |
| 5 2 3 1 | 5 2 1 3 | 15 6 | (-) 781 | -0.004496 |
| 5 2 3 1 | 6 2 1 3 | 16 6 | (-) 782 | 0.003252 |
| 3 2 5 1 | 1 1 1 2 | 17 3 | (-) 723 | 0.004675 |
| 3 2 5 1 | 2 1 1 2 | 18 3 | (-) 724 | 0.004723 |
| 3 2 5 1 | 1 1 2 2 | 19 3 | (-) 725 | -0.003530 |
| 3 2 5 1 | 2 1 2 2 | 20 3 | (-) 726 | -0.004917 |
| 3 2 5 1 | 2 2 1 3 | 18 6 | (-) 784 | -0.003117 |
| 3 2 5 1 | 2 2 2 3 | 20 6 | (-) 786 | -0.007594 |
| 7 1 1 2 | 3 4 3 1 | 9 10 | (-) 855 | 0.004991 |
| 7 1 1 2 | 1 5 2 1 | 4 11 | (+) 870 | 0.005016 |
| 7 1 1 2 | 1 5 3 1 | 7 11 | (-) 873 | 0.004098 |
| 5 1 3 2 | 4 1 1 1 | 14 7 | (-) 800 | 0.003137 |
| 5 1 3 2 | 1 3 1 1 | 11 9 | (-) 837 | -0.003698 |
| 5 1 3 2 | 6 4 1 1 | 16 10 | (+) 862 | 0.004170 |
| 5 1 3 2 | 6 4 1 1 | 16 10 | (-) 862 | -0.012023 |
| 5 1 3 2 | 4 5 1 1 | 14 11 | (+) 880 | 0.003323 |
| 5 1 3 2 | 4 5 1 1 | 14 11 | (-) 880 | -0.005093 |
| 5 1 3 2 | 5 5 1 1 | 15 11 | (+) 881 | 0.003416 |
| 3 1 5 2 | 2 3 1 1 | 18 9 | (-) 844 | 0.010400 |
| 3 1 5 2 | 1 4 1 1 | 17 10 | (+) 863 | -0.003853 |
| 3 1 5 2 | 1 4 1 1 | 17 10 | (-) 863 | -0.004806 |
| 3 1 5 2 | 2 5 2 1 | 20 11 | (+) 886 | -0.002954 |
| 7 4 1 3 | 2 1 1 1 | 2 12 | (+) 888 | 0.003179 |
| 7 4 1 3 | 2 1 2 1 | 5 12 | (-) 891 | 0.004654 |
| 5 4 3 3 | 2 1 1 1 | 12 12 | (-) 898 | -0.006645 |
| 3 4 5 3 | 2 1 2 1 | 20 12 | (-) 906 | -0.003256 |
| 7 6 1 5 | 3 1 2 1 | 6 13 | (-) 912 | -0.004083 |
| 8 6 2 5 | 1 1 1 1 | 10 13 | (+) 916 | 0.003887 |
| 3 6 5 5 | 2 3 1 2 | 18 18 | (-) 1024 | 0.005179 |
| 8 1 1 1 | 1 5 2 2 | 2 10 | (+) 1127 | 0.004656 |
| 8 1 1 1 | 1 5 2 2 | 2 10 | (-) 1127 | 0.006737 |
| 8 1 1 1 | 1 1 1 3 | 1 11 | (-) 1137 | 0.003529 |
| 8 1 1 1 | 1 1 2 3 | 2 11 | (-) 1138 | 0.004957 |
| 8 1 1 1 | 1 2 1 3 | 1 12 | (-) 1148 | 0.006866 |
| 8 1 1 1 | 1 3 3 3 | 3 13 | (+) 1161 | -0.003591 |
| 8 1 1 1 | 1 3 3 3 | 3 13 | (-) 1161 | 0.003585 |
| 7 1 2 1 | 2 5 1 2 | 5 10 | (+) 1130 | 0.003767 |
| 7 1 2 1 | 2 5 1 2 | 5 10 | (-) 1130 | -0.007369 |
| 7 1 2 1 | 1 3 1 3 | 4 13 | (+) 1162 | 0.005252 |
| 7 1 2 1 | 1 3 1 3 | 4 13 | (-) 1162 | -0.008197 |
| 6 1 3 1 | 1 5 1 2 | 7 10 | (+) 1132 | 0.003247 |
| 6 1 3 1 | 1 5 1 2 | 7 10 | (-) 1132 | 0.004605 |
| 6 1 3 1 | 3 1 1 3 | 9 11 | (-) 1145 | 0.004756 |
| 6 1 3 1 | 2 3 1 3 | 8 13 | (-) 1166 | -0.006045 |
| 6 1 3 1 | 1 4 1 3 | 7 14 | (-) 1176 | -0.006340 |
| 6 1 3 1 | 2 4 1 3 | 8 14 | (-) 1177 | 0.004714 |
| 4 1 5 1 | 1 4 2 2 | 11 9 | (+) 1125 | -0.004519 |
| 4 1 5 1 | 1 5 1 2 | 10 10 | (-) 1135 | 0.008295 |
| 4 1 5 1 | 1 5 2 2 | 11 10 | (-) 1136 | 0.006008 |
| 4 1 5 1 | 1 1 2 3 | 11 11 | (-) 1147 | 0.003767 |
| 4 1 5 1 | 1 3 1 3 | 10 13 | (-) 1168 | -0.009965 |
| 8 3 1 3 | 1 2 1 1 | 1 19 | (+) 1225 | -0.003247 |
| 8 3 1 3 | 1 2 1 1 | 1 19 | (-) 1225 | -0.004605 |
| 7 3 2 3 | 2 1 1 1 | 5 18 | (+) 1218 | -0.004519 |
| 7 3 2 3 | 1 2 1 1 | 4 19 | (+) 1228 | -0.007292 |
| 7 3 2 3 | 1 2 1 1 | 4 19 | (-) 1228 | 0.003529 |
| 7 3 2 3 | 2 2 1 1 | 5 19 | (+) 1229 | 0.004124 |
| 7 3 2 3 | 2 2 1 1 | 5 19 | (-) 1229 | 0.004957 |
| 7 3 2 3 | 3 2 1 1 | 6 19 | (-) 1230 | 0.008295 |
| 6 3 3 3 | 1 1 1 1 | 7 18 | (+) 1220 | -0.004656 |
| 6 3 3 3 | 1 1 1 1 | 7 18 | (-) 1220 | -0.006737 |
| 6 3 3 3 | 1 2 1 1 | 7 19 | (-) 1231 | 0.006008 |
| 4 3 5 3 | 1 1 1 1 | 10 18 | (+) 1223 | 0.003767 |
| 4 3 5 3 | 1 1 1 1 | 10 18 | (-) 1223 | -0.007369 |
| 8 5 1 5 | 1 1 3 1 | 3 20 | (-) 1238 | 0.004756 |
| 8 5 1 5 | 1 3 2 1 | 2 22 | (+) 1259 | 0.003455 |
| 8 5 1 5 | 1 3 2 1 | 2 22 | (-) 1259 | -0.009965 |
| 8 5 1 5 | 1 3 3 1 | 3 22 | (+) 1260 | 0.002992 |
| 8 5 1 5 | 1 4 1 1 | 1 23 | (-) 1269 | -0.006340 |
| 8 5 1 5 | 1 4 2 1 | 2 23 | (-) 1270 | 0.004714 |
| 7 5 2 5 | 2 1 1 1 | 5 20 | (-) 1240 | 0.003767 |
| 7 5 2 5 | 3 1 1 1 | 6 20 | (-) 1241 | -0.006866 |
| 7 5 2 5 | 1 3 1 1 | 4 22 | (-) 1261 | -0.006045 |
| 6 5 3 5 | 2 2 1 1 | 8 21 | (+) 1254 | -0.003591 |
| 6 5 3 5 | 2 2 1 1 | 8 21 | (-) 1254 | 0.003585 |
| 6 5 3 5 | 3 2 1 1 | 9 21 | (+) 1255 | 0.005252 |
| 6 5 3 5 | 3 2 1 1 | 9 21 | (-) 1255 | -0.008197 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9862
Printed all single excitations greater than 0.199457
Printed all double excitations greater than 0.002946
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.4722 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9640 %
Double Excitation Contribution (+/-): 0.1211 % / 0.9149 %
||T1||/||T2|| : 9.7737
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 7 | | 0.696177 |
| 7 2 | 1 1 | 4 | | -0.696177 |
+-----------------------------------------------------------------------------+
| 5 3 2 1 | 1 2 1 2 | 10 4 | (-) 376 | -0.020984 |
| 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | -0.039728 |
| 8 2 2 1 | 1 2 1 2 | 10 4 | (-) 736 | 0.020984 |
| 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | 0.039728 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9866
Printed all single excitations greater than 0.198961
Printed all double excitations greater than 0.020357
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.464725
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.464771 12.647052
Converged root to diff. -0.000046 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -108.714172034992202
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.6471 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4574 %
Double Excitation Contribution (+/-): 0.0952 % / 0.4474 %
||T1||/||T2|| : 13.5387
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 7 | | 0.695695 |
| 7 2 | 1 1 | 4 | | 0.695695 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 2 1 2 3 | 8 3 | (-) 76 | -0.003489 |
| 5 4 1 1 | 4 1 2 3 | 10 3 | (-) 78 | -0.003489 |
| 5 3 1 2 | 4 1 2 1 | 10 4 | (-) 112 | -0.003101 |
| 5 3 1 2 | 6 1 2 1 | 12 4 | (-) 114 | -0.003101 |
| 6 3 2 2 | 1 1 1 1 | 19 4 | (-) 121 | 0.003963 |
| 6 3 2 2 | 2 1 1 1 | 20 4 | (-) 122 | -0.004622 |
| 6 3 2 2 | 3 1 1 1 | 21 4 | (-) 123 | 0.003963 |
| 7 3 3 2 | 1 1 1 1 | 22 4 | (-) 124 | -0.004622 |
| 1 3 5 2 | 4 2 1 1 | 28 5 | (+) 164 | -0.003935 |
| 1 3 5 2 | 1 2 2 1 | 30 5 | (-) 166 | 0.004243 |
| 1 3 5 2 | 2 2 2 1 | 31 5 | (-) 167 | -0.006233 |
| 1 3 5 2 | 3 2 2 1 | 32 5 | (-) 168 | 0.007131 |
| 1 3 5 2 | 4 2 2 1 | 33 5 | (-) 169 | -0.008256 |
| 5 2 1 3 | 5 1 1 1 | 5 6 | (-) 175 | 0.003658 |
| 5 2 1 3 | 6 1 1 1 | 6 6 | (-) 176 | -0.003450 |
| 5 2 1 3 | 1 1 2 1 | 7 6 | (-) 177 | 0.006829 |
| 5 2 1 3 | 2 1 2 1 | 8 6 | (-) 178 | -0.004331 |
| 5 2 1 3 | 1 2 1 1 | 1 7 | (-) 205 | -0.003450 |
| 6 2 2 3 | 3 1 1 1 | 21 6 | (+) 191 | -0.003935 |
| 7 2 3 3 | 2 1 1 1 | 23 6 | (+) 193 | 0.007292 |
| 7 2 3 3 | 2 1 1 1 | 23 6 | (-) 193 | 0.007131 |
| 7 2 3 3 | 3 1 1 1 | 24 6 | (+) 194 | -0.004124 |
| 7 2 3 3 | 3 1 1 1 | 24 6 | (-) 194 | -0.008256 |
| 1 2 5 3 | 1 1 1 1 | 25 6 | (-) 195 | 0.004243 |
| 1 2 5 3 | 2 1 1 1 | 26 6 | (-) 196 | -0.006233 |
| 1 2 5 3 | 3 1 2 1 | 32 6 | (+) 202 | -0.003455 |
| 1 2 5 3 | 3 1 2 1 | 32 6 | (-) 202 | 0.006829 |
| 1 2 5 3 | 4 1 2 1 | 33 6 | (+) 203 | -0.002992 |
| 1 2 5 3 | 4 1 2 1 | 33 6 | (-) 203 | -0.004331 |
| 1 2 5 3 | 5 1 2 1 | 34 6 | (-) 204 | 0.003658 |
| 5 8 1 5 | 2 1 1 2 | 2 9 | (-) 274 | -0.004734 |
| 5 8 1 5 | 3 1 1 2 | 3 9 | (-) 275 | 0.004519 |
| 5 8 1 5 | 4 1 1 2 | 4 9 | (-) 276 | -0.004734 |
| 5 8 1 5 | 5 1 1 2 | 5 9 | (-) 277 | 0.004519 |
| 6 3 1 1 | 1 2 1 2 | 1 4 | (-) 367 | -0.011346 |
| 6 3 1 1 | 2 2 1 2 | 2 4 | (-) 368 | -0.003365 |
| 6 3 1 1 | 1 2 2 2 | 4 4 | (-) 370 | -0.005172 |
| 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 371 | -0.003359 |
| 5 3 2 1 | 1 2 1 2 | 10 4 | (-) 376 | -0.005895 |
| 5 3 2 1 | 2 2 1 2 | 11 4 | (-) 377 | -0.003956 |
| 5 3 2 1 | 3 2 1 3 | 12 6 | (+) 418 | -0.003588 |
| 5 3 2 1 | 5 2 1 3 | 14 6 | (-) 420 | -0.004188 |
| 5 3 2 1 | 6 2 1 3 | 15 6 | (-) 421 | -0.007594 |
| 8 3 3 1 | 1 2 1 3 | 16 6 | (-) 422 | -0.004496 |
| 2 3 5 1 | 1 1 1 2 | 17 3 | (-) 363 | 0.004675 |
| 2 3 5 1 | 2 1 1 2 | 18 3 | (-) 364 | 0.004723 |
| 2 3 5 1 | 1 1 2 2 | 19 3 | (-) 365 | -0.003530 |
| 2 3 5 1 | 2 1 2 2 | 20 3 | (-) 366 | -0.004917 |
| 2 3 5 1 | 1 2 2 2 | 19 4 | (-) 385 | -0.003026 |
| 2 3 5 1 | 1 2 1 3 | 17 6 | (-) 423 | 0.003252 |
| 2 3 5 1 | 1 2 2 3 | 19 6 | (-) 425 | -0.003117 |
| 5 4 2 2 | 6 1 1 1 | 15 7 | (-) 441 | 0.003137 |
| 6 1 1 3 | 3 3 2 1 | 6 10 | (+) 492 | 0.005016 |
| 6 1 1 3 | 2 4 1 1 | 2 11 | (+) 508 | -0.002954 |
| 6 1 1 3 | 1 4 2 1 | 4 11 | (+) 510 | 0.003179 |
| 6 1 1 3 | 2 4 3 1 | 8 11 | (-) 514 | -0.004654 |
| 6 1 1 3 | 2 5 1 1 | 2 12 | (-) 528 | 0.003256 |
| 6 1 1 3 | 3 5 1 1 | 3 12 | (-) 529 | 0.004083 |
| 5 1 2 3 | 3 2 1 1 | 12 9 | (-) 478 | -0.004991 |
| 5 1 2 3 | 1 3 1 1 | 10 10 | (-) 496 | -0.004098 |
| 5 1 2 3 | 5 4 1 1 | 14 11 | (-) 520 | -0.006645 |
| 5 1 2 3 | 3 5 1 1 | 12 12 | (+) 538 | -0.003887 |
| 8 1 3 3 | 1 3 1 1 | 16 10 | (+) 502 | 0.003323 |
| 8 1 3 3 | 1 3 1 1 | 16 10 | (-) 502 | -0.005093 |
| 2 1 5 3 | 2 2 1 1 | 18 9 | (+) 484 | 0.004170 |
| 2 1 5 3 | 2 2 1 1 | 18 9 | (-) 484 | -0.012023 |
| 2 1 5 3 | 1 2 2 1 | 19 9 | (+) 485 | -0.003853 |
| 2 1 5 3 | 1 2 2 1 | 19 9 | (-) 485 | -0.004806 |
| 2 1 5 3 | 1 3 1 1 | 17 10 | (+) 503 | 0.003416 |
| 6 7 1 5 | 3 3 2 1 | 6 15 | (-) 592 | 0.010400 |
| 2 7 5 5 | 2 2 2 1 | 20 14 | (-) 586 | 0.003698 |
| 2 7 5 5 | 2 3 1 2 | 18 18 | (-) 664 | 0.005179 |
| 7 2 1 1 | 1 2 1 2 | 1 4 | (-) 727 | -0.003365 |
| 7 2 1 1 | 3 2 1 2 | 3 4 | (-) 729 | 0.005172 |
| 7 2 1 1 | 1 2 2 2 | 4 4 | (-) 730 | -0.003359 |
| 7 2 1 1 | 3 2 2 2 | 6 4 | (-) 732 | -0.011346 |
| 7 2 1 1 | 1 1 2 3 | 4 5 | (-) 750 | -0.003026 |
| 8 2 2 1 | 1 2 1 2 | 10 4 | (-) 736 | -0.005895 |
| 5 2 3 1 | 1 2 1 2 | 11 4 | (-) 737 | -0.003956 |
| 5 2 3 1 | 2 2 1 3 | 12 6 | (+) 778 | -0.003588 |
| 5 2 3 1 | 4 2 1 3 | 14 6 | (-) 780 | -0.004188 |
| 5 2 3 1 | 5 2 1 3 | 15 6 | (-) 781 | -0.004496 |
| 5 2 3 1 | 6 2 1 3 | 16 6 | (-) 782 | 0.003252 |
| 3 2 5 1 | 1 1 1 2 | 17 3 | (-) 723 | 0.004675 |
| 3 2 5 1 | 2 1 1 2 | 18 3 | (-) 724 | 0.004723 |
| 3 2 5 1 | 1 1 2 2 | 19 3 | (-) 725 | -0.003530 |
| 3 2 5 1 | 2 1 2 2 | 20 3 | (-) 726 | -0.004917 |
| 3 2 5 1 | 2 2 1 3 | 18 6 | (-) 784 | -0.003117 |
| 3 2 5 1 | 2 2 2 3 | 20 6 | (-) 786 | -0.007594 |
| 7 1 1 2 | 3 4 3 1 | 9 10 | (-) 855 | 0.004991 |
| 7 1 1 2 | 1 5 2 1 | 4 11 | (+) 870 | 0.005016 |
| 7 1 1 2 | 1 5 3 1 | 7 11 | (-) 873 | 0.004098 |
| 5 1 3 2 | 4 1 1 1 | 14 7 | (-) 800 | 0.003137 |
| 5 1 3 2 | 1 3 1 1 | 11 9 | (-) 837 | -0.003698 |
| 5 1 3 2 | 6 4 1 1 | 16 10 | (+) 862 | 0.004170 |
| 5 1 3 2 | 6 4 1 1 | 16 10 | (-) 862 | -0.012023 |
| 5 1 3 2 | 4 5 1 1 | 14 11 | (+) 880 | 0.003323 |
| 5 1 3 2 | 4 5 1 1 | 14 11 | (-) 880 | -0.005093 |
| 5 1 3 2 | 5 5 1 1 | 15 11 | (+) 881 | 0.003416 |
| 3 1 5 2 | 2 3 1 1 | 18 9 | (-) 844 | 0.010400 |
| 3 1 5 2 | 1 4 1 1 | 17 10 | (+) 863 | -0.003853 |
| 3 1 5 2 | 1 4 1 1 | 17 10 | (-) 863 | -0.004806 |
| 3 1 5 2 | 2 5 2 1 | 20 11 | (+) 886 | -0.002954 |
| 7 4 1 3 | 2 1 1 1 | 2 12 | (+) 888 | 0.003179 |
| 7 4 1 3 | 2 1 2 1 | 5 12 | (-) 891 | 0.004654 |
| 5 4 3 3 | 2 1 1 1 | 12 12 | (-) 898 | -0.006645 |
| 3 4 5 3 | 2 1 2 1 | 20 12 | (-) 906 | -0.003256 |
| 7 6 1 5 | 3 1 2 1 | 6 13 | (-) 912 | -0.004083 |
| 8 6 2 5 | 1 1 1 1 | 10 13 | (+) 916 | 0.003887 |
| 3 6 5 5 | 2 3 1 2 | 18 18 | (-) 1024 | 0.005179 |
| 8 1 1 1 | 1 5 2 2 | 2 10 | (+) 1127 | 0.004656 |
| 8 1 1 1 | 1 5 2 2 | 2 10 | (-) 1127 | 0.006737 |
| 8 1 1 1 | 1 1 1 3 | 1 11 | (-) 1137 | 0.003529 |
| 8 1 1 1 | 1 1 2 3 | 2 11 | (-) 1138 | 0.004957 |
| 8 1 1 1 | 1 2 1 3 | 1 12 | (-) 1148 | 0.006866 |
| 8 1 1 1 | 1 3 3 3 | 3 13 | (+) 1161 | -0.003591 |
| 8 1 1 1 | 1 3 3 3 | 3 13 | (-) 1161 | 0.003585 |
| 7 1 2 1 | 2 5 1 2 | 5 10 | (+) 1130 | 0.003767 |
| 7 1 2 1 | 2 5 1 2 | 5 10 | (-) 1130 | -0.007369 |
| 7 1 2 1 | 1 3 1 3 | 4 13 | (+) 1162 | 0.005252 |
| 7 1 2 1 | 1 3 1 3 | 4 13 | (-) 1162 | -0.008197 |
| 6 1 3 1 | 1 5 1 2 | 7 10 | (+) 1132 | 0.003247 |
| 6 1 3 1 | 1 5 1 2 | 7 10 | (-) 1132 | 0.004605 |
| 6 1 3 1 | 3 1 1 3 | 9 11 | (-) 1145 | 0.004756 |
| 6 1 3 1 | 2 3 1 3 | 8 13 | (-) 1166 | -0.006045 |
| 6 1 3 1 | 1 4 1 3 | 7 14 | (-) 1176 | -0.006340 |
| 6 1 3 1 | 2 4 1 3 | 8 14 | (-) 1177 | 0.004714 |
| 4 1 5 1 | 1 4 2 2 | 11 9 | (+) 1125 | -0.004519 |
| 4 1 5 1 | 1 5 1 2 | 10 10 | (-) 1135 | 0.008295 |
| 4 1 5 1 | 1 5 2 2 | 11 10 | (-) 1136 | 0.006008 |
| 4 1 5 1 | 1 1 2 3 | 11 11 | (-) 1147 | 0.003767 |
| 4 1 5 1 | 1 3 1 3 | 10 13 | (-) 1168 | -0.009965 |
| 8 3 1 3 | 1 2 1 1 | 1 19 | (+) 1225 | -0.003247 |
| 8 3 1 3 | 1 2 1 1 | 1 19 | (-) 1225 | -0.004605 |
| 7 3 2 3 | 2 1 1 1 | 5 18 | (+) 1218 | -0.004519 |
| 7 3 2 3 | 1 2 1 1 | 4 19 | (+) 1228 | -0.007292 |
| 7 3 2 3 | 1 2 1 1 | 4 19 | (-) 1228 | 0.003529 |
| 7 3 2 3 | 2 2 1 1 | 5 19 | (+) 1229 | 0.004124 |
| 7 3 2 3 | 2 2 1 1 | 5 19 | (-) 1229 | 0.004957 |
| 7 3 2 3 | 3 2 1 1 | 6 19 | (-) 1230 | 0.008295 |
| 6 3 3 3 | 1 1 1 1 | 7 18 | (+) 1220 | -0.004656 |
| 6 3 3 3 | 1 1 1 1 | 7 18 | (-) 1220 | -0.006737 |
| 6 3 3 3 | 1 2 1 1 | 7 19 | (-) 1231 | 0.006008 |
| 4 3 5 3 | 1 1 1 1 | 10 18 | (+) 1223 | 0.003767 |
| 4 3 5 3 | 1 1 1 1 | 10 18 | (-) 1223 | -0.007369 |
| 8 5 1 5 | 1 1 3 1 | 3 20 | (-) 1238 | 0.004756 |
| 8 5 1 5 | 1 3 2 1 | 2 22 | (+) 1259 | 0.003455 |
| 8 5 1 5 | 1 3 2 1 | 2 22 | (-) 1259 | -0.009965 |
| 8 5 1 5 | 1 3 3 1 | 3 22 | (+) 1260 | 0.002992 |
| 8 5 1 5 | 1 4 1 1 | 1 23 | (-) 1269 | -0.006340 |
| 8 5 1 5 | 1 4 2 1 | 2 23 | (-) 1270 | 0.004714 |
| 7 5 2 5 | 2 1 1 1 | 5 20 | (-) 1240 | 0.003767 |
| 7 5 2 5 | 3 1 1 1 | 6 20 | (-) 1241 | -0.006866 |
| 7 5 2 5 | 1 3 1 1 | 4 22 | (-) 1261 | -0.006045 |
| 6 5 3 5 | 2 2 1 1 | 8 21 | (+) 1254 | -0.003591 |
| 6 5 3 5 | 2 2 1 1 | 8 21 | (-) 1254 | 0.003585 |
| 6 5 3 5 | 3 2 1 1 | 9 21 | (+) 1255 | 0.005252 |
| 6 5 3 5 | 3 2 1 1 | 9 21 | (-) 1255 | -0.008197 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9862
Printed all single excitations greater than 0.199457
Printed all double excitations greater than 0.002946
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -108.8808190399
Total MP2 energy: -109.1602325849
Total CC2 energy: -109.1626427571
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.9517130 | 25.89743 | 208876.857 | 95.85 |
| ^1Ag | 2 | 0.9889269 | 26.91007 | 217044.370 | 95.50 |
| ^1Ag | 3 | 1.0859543 | 29.55032 | 238339.420 | 95.36 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.8703257 | 23.68277 | 191014.402 | 99.37 |
| ^3Ag | 2 | 0.9611399 | 26.15395 | 210945.831 | 98.72 |
| ^3Ag | 3 | 1.0098505 | 27.47943 | 221636.555 | 98.11 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.5776959 | 15.71991 | 126789.593 | 95.04 |
| ^1B3u | 2 | 0.9948397 | 27.07097 | 218342.076 | 96.16 |
| ^1B3u | 3 | 1.0827879 | 29.46416 | 237644.472 | 98.04 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.4705958 | 12.80556 | 103283.835 | 98.95 |
| ^3B3u | 2 | 0.9690928 | 26.37036 | 212691.288 | 98.87 |
| ^3B3u | 3 | 1.0453803 | 28.44624 | 229434.446 | 99.50 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.5776959 | 15.71991 | 126789.593 | 95.04 |
| ^1B2u | 2 | 0.9948397 | 27.07097 | 218342.076 | 96.16 |
| ^1B2u | 3 | 1.0827879 | 29.46416 | 237644.472 | 98.04 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.4705958 | 12.80556 | 103283.835 | 98.95 |
| ^3B2u | 2 | 0.9690928 | 26.37036 | 212691.288 | 98.87 |
| ^3B2u | 3 | 1.0453803 | 28.44624 | 229434.446 | 99.50 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 1.0860668 | 29.55338 | 238364.107 | 97.56 |
| ^1B1g | 2 | 1.0890552 | 29.63470 | 239019.984 | 97.77 |
| ^1B1g | 3 | 1.7555666 | 47.77140 | 385302.322 | 34.71 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 1.0623076 | 28.90686 | 233149.572 | 99.39 |
| ^3B1g | 2 | 1.0895739 | 29.64881 | 239133.822 | 99.31 |
| ^3B1g | 3 | 1.7921030 | 48.76560 | 393321.143 | 0.00 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.5289143 | 14.39249 | 116083.269 | 98.23 |
| ^1B1u | 2 | 0.7319053 | 19.91616 | 160634.636 | 97.88 |
| ^1B1u | 3 | 0.8589741 | 23.37387 | 188523.025 | 95.87 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.4280785 | 11.64861 | 93952.380 | 99.62 |
| ^3B1u | 2 | 0.4721983 | 12.84917 | 103635.554 | 99.60 |
| ^3B1u | 3 | 0.8084974 | 22.00033 | 177444.675 | 98.97 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.4447576 | 12.10247 | 97613.019 | 96.28 |
| ^1B2g | 2 | 0.9792758 | 26.64745 | 214926.194 | 97.04 |
| ^1B2g | 3 | 1.0756704 | 29.27048 | 236082.354 | 95.64 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.3863111 | 10.51206 | 84785.489 | 99.10 |
| ^3B2g | 2 | 0.9560469 | 26.01536 | 209828.035 | 99.17 |
| ^3B2g | 3 | 1.0578953 | 28.78680 | 232181.181 | 98.82 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.4447576 | 12.10247 | 97613.019 | 96.28 |
| ^1B3g | 2 | 0.9792758 | 26.64745 | 214926.194 | 97.04 |
| ^1B3g | 3 | 1.0756704 | 29.27048 | 236082.354 | 95.64 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.3863111 | 10.51206 | 84785.489 | 99.10 |
| ^3B3g | 2 | 0.9560469 | 26.01536 | 209828.035 | 99.17 |
| ^3B3g | 3 | 1.0578953 | 28.78680 | 232181.181 | 98.82 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.5120484 | 13.93355 | 112381.628 | 98.59 |
| ^1Au | 2 | 0.5289142 | 14.39249 | 116083.253 | 98.23 |
| ^1Au | 3 | 1.3239172 | 36.02562 | 290566.245 | 95.44 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.4722003 | 12.84922 | 103635.979 | 99.60 |
| ^3Au | 2 | 0.5093597 | 13.86038 | 111791.538 | 99.45 |
| ^3Au | 3 | 1.3053613 | 35.52069 | 286493.686 | 98.87 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -108.2109297623
2 ^1Ag -108.1737158341
3 ^1Ag -108.0766884472
1 ^3Ag -108.2923170951
2 ^3Ag -108.2015028233
3 ^3Ag -108.1527922976
1 ^1B3u -108.5849468592
2 ^1B3u -108.1678030502
3 ^1B3u -108.0798548619
1 ^3B3u -108.6920469752
2 ^3B3u -108.1935499345
3 ^3B3u -108.1172624941
1 ^1B2u -108.5849468592
2 ^1B2u -108.1678030502
3 ^1B2u -108.0798548619
1 ^3B2u -108.6920469752
2 ^3B2u -108.1935499345
3 ^3B2u -108.1172624941
1 ^1B1g -108.0765759636
2 ^1B1g -108.0735875684
3 ^1B1g -107.4070761859
1 ^3B1g -108.1003351327
2 ^3B1g -108.0730688825
3 ^3B1g -107.3705397518
1 ^1B1u -108.6337284627
2 ^1B1u -108.4307374957
3 ^1B1u -108.3036686440
1 ^3B1u -108.7345642132
2 ^3B1u -108.6904444248
3 ^3B1u -108.3541453218
1 ^1B2g -108.7178851150
2 ^1B2g -108.1833669533
3 ^1B2g -108.0869723938
1 ^3B2g -108.7763316393
2 ^3B2g -108.2065958739
3 ^3B2g -108.1047474475
1 ^1B3g -108.7178851150
2 ^1B3g -108.1833669533
3 ^1B3g -108.0869723938
1 ^3B3g -108.7763316393
2 ^3B3g -108.2065958739
3 ^3B3g -108.1047474475
1 ^1Au -108.6505943798
2 ^1Au -108.6337285357
3 ^1Au -107.8387255181
1 ^3Au -108.6904424871
2 ^3Au -108.6532830260
3 ^3Au -107.8572814656
Total SCF energy: -108.8808190399
Total RSTAR energy: -109.1626427571
Total CCSD energy: -109.1702190040
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.9364811 | 25.48295 | 205533.851 | 80.92 |
| ^1Ag | 2 | 0.9679105 | 26.33818 | 212431.801 | 54.11 |
| ^1Ag | 3 | 0.9935235 | 27.03515 | 218053.205 | 88.34 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.8658928 | 23.56214 | 190041.494 | 98.97 |
| ^3Ag | 2 | 0.9593009 | 26.10391 | 210542.209 | 98.57 |
| ^3Ag | 3 | 1.0123101 | 27.54636 | 222176.381 | 98.25 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.5645488 | 15.36215 | 123904.133 | 90.39 |
| ^1B3u | 2 | 0.9851808 | 26.80813 | 216222.185 | 88.66 |
| ^1B3u | 3 | 1.0401741 | 28.30458 | 228291.829 | 16.07 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.4658396 | 12.67614 | 102239.970 | 98.52 |
| ^3B3u | 2 | 0.9460279 | 25.74273 | 207629.125 | 67.29 |
| ^3B3u | 3 | 0.9720348 | 26.45041 | 213336.978 | 85.67 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.5645488 | 15.36215 | 123904.133 | 90.39 |
| ^1B2u | 2 | 0.9851808 | 26.80813 | 216222.185 | 88.66 |
| ^1B2u | 3 | 1.0401741 | 28.30458 | 228291.829 | 16.07 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.4658396 | 12.67614 | 102239.970 | 98.52 |
| ^3B2u | 2 | 0.9460279 | 25.74273 | 207629.125 | 67.29 |
| ^3B2u | 3 | 0.9720348 | 26.45041 | 213336.978 | 85.67 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.9392009 | 25.55696 | 206130.764 | 0.37 |
| ^1B1g | 2 | 1.0610857 | 28.87361 | 232881.396 | 89.07 |
| ^1B1g | 3 | 1.0681576 | 29.06605 | 234433.487 | 92.66 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.9096919 | 24.75398 | 199654.292 | 0.00 |
| ^3B1g | 2 | 1.0201794 | 27.76049 | 223903.505 | 28.95 |
| ^3B1g | 3 | 1.0484001 | 28.52842 | 230097.215 | 95.87 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.5207816 | 14.17119 | 114298.350 | 96.89 |
| ^1B1u | 2 | 0.7318170 | 19.91375 | 160615.276 | 96.91 |
| ^1B1u | 3 | 0.8598894 | 23.39878 | 188723.909 | 94.57 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.4186957 | 11.39329 | 91893.085 | 99.51 |
| ^3B1u | 2 | 0.4664995 | 12.69410 | 102384.812 | 99.49 |
| ^3B1u | 3 | 0.8052180 | 21.91110 | 176724.925 | 98.41 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.4418584 | 12.02358 | 96976.711 | 94.58 |
| ^1B2g | 2 | 0.9663099 | 26.29463 | 212080.507 | 94.20 |
| ^1B2g | 3 | 1.0607057 | 28.86327 | 232797.993 | 76.06 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.3840379 | 10.45020 | 84286.583 | 98.88 |
| ^3B2g | 2 | 0.9448111 | 25.70962 | 207362.064 | 98.39 |
| ^3B2g | 3 | 1.0283308 | 27.98230 | 225692.511 | 61.55 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.4418584 | 12.02358 | 96976.711 | 94.58 |
| ^1B3g | 2 | 0.9663099 | 26.29463 | 212080.507 | 94.20 |
| ^1B3g | 3 | 1.0607057 | 28.86327 | 232797.993 | 76.06 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.3840379 | 10.45020 | 84286.583 | 98.88 |
| ^3B3g | 2 | 0.9448111 | 25.70962 | 207362.064 | 98.39 |
| ^3B3g | 3 | 1.0283308 | 27.98230 | 225692.511 | 61.55 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.5082194 | 13.82935 | 111541.255 | 98.06 |
| ^1Au | 2 | 0.5207815 | 14.17119 | 114298.332 | 96.89 |
| ^1Au | 3 | 1.1438741 | 31.12640 | 251051.347 | 0.03 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.4664996 | 12.69410 | 102384.816 | 99.49 |
| ^3Au | 2 | 0.4996230 | 13.59543 | 109654.563 | 99.10 |
| ^3Au | 3 | 0.9646116 | 26.24842 | 211707.783 | 1.58 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -108.2337378662
2 ^1Ag -108.2023084931
3 ^1Ag -108.1766954901
1 ^3Ag -108.3043262390
2 ^3Ag -108.2109181059
3 ^3Ag -108.1579089194
1 ^1B3u -108.6056702280
2 ^1B3u -108.1850382295
3 ^1B3u -108.1300448842
1 ^3B3u -108.7043794208
2 ^3B3u -108.2241910919
3 ^3B3u -108.1981842002
1 ^1B2u -108.6056702280
2 ^1B2u -108.1850382295
3 ^1B2u -108.1300448842
1 ^3B2u -108.7043794208
2 ^3B2u -108.2241910919
3 ^3B2u -108.1981842002
1 ^1B1g -108.2310181267
2 ^1B1g -108.1091332776
3 ^1B1g -108.1020614315
1 ^3B1g -108.2605271052
2 ^3B1g -108.1500395627
3 ^3B1g -108.1218189422
1 ^1B1u -108.6494373960
2 ^1B1u -108.4384019553
3 ^1B1u -108.3103295966
1 ^3B1u -108.7515232962
2 ^3B1u -108.7037194706
3 ^3B1u -108.3650009899
1 ^1B2g -108.7283605945
2 ^1B2g -108.2039091050
3 ^1B2g -108.1095132939
1 ^3B2g -108.7861810706
2 ^3B2g -108.2254079123
3 ^3B2g -108.1418882491
1 ^1B3g -108.7283605945
2 ^1B3g -108.2039091050
3 ^1B3g -108.1095132939
1 ^3B3g -108.7861810706
2 ^3B3g -108.2254079123
3 ^3B3g -108.1418882491
1 ^1Au -108.6619996465
2 ^1Au -108.6494374796
3 ^1Au -108.0263448901
1 ^3Au -108.7037194532
2 ^3Au -108.6705960478
3 ^3Au -108.2056073585
Total SCF energy: -108.8808190399
Total RSTAR energy: -109.1702190040
Total CC3 energy: -109.1789426492
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.8557527 | 23.28621 | 187816.000 | 0.53 |
| ^1Ag | 2 | 0.8817894 | 23.99471 | 193530.406 | 9.62 |
| ^1Ag | 3 | 0.9343477 | 25.42489 | 205065.619 | 51.64 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.8642595 | 23.51770 | 189683.023 | 98.76 |
| ^3Ag | 2 | 0.9592077 | 26.10137 | 210521.762 | 98.28 |
| ^3Ag | 3 | 1.0095615 | 27.47157 | 221573.132 | 97.43 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.5615383 | 15.28024 | 123243.419 | 87.47 |
| ^1B3u | 2 | 0.9396526 | 25.56925 | 206229.916 | 14.68 |
| ^1B3u | 3 | 0.9885028 | 26.89853 | 216951.285 | 82.05 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.4657498 | 12.67370 | 102220.271 | 98.18 |
| ^3B3u | 2 | 0.8670521 | 23.59369 | 190295.947 | 6.42 |
| ^3B3u | 3 | 0.9349850 | 25.44224 | 205205.480 | 3.36 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.5615383 | 15.28024 | 123243.419 | 87.47 |
| ^1B2u | 2 | 0.9396526 | 25.56925 | 206229.916 | 14.68 |
| ^1B2u | 3 | 0.9885028 | 26.89853 | 216951.285 | 82.05 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.4657498 | 12.67370 | 102220.271 | 98.18 |
| ^3B2u | 2 | 0.8670521 | 23.59369 | 190295.947 | 6.42 |
| ^3B2u | 3 | 0.9349850 | 25.44224 | 205205.480 | 3.36 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.8557517 | 23.28619 | 187815.787 | 0.28 |
| ^1B1g | 2 | 1.0503160 | 28.58055 | 230517.708 | 72.80 |
| ^1B1g | 3 | 1.0595178 | 28.83095 | 232537.285 | 84.00 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.8244245 | 22.43373 | 180940.254 | 0.00 |
| ^3B1g | 2 | 0.9490210 | 25.82418 | 208286.036 | 2.69 |
| ^3B1g | 3 | 0.9956696 | 27.09355 | 218524.207 | 8.73 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.5163093 | 14.04949 | 113316.799 | 96.49 |
| ^1B1u | 2 | 0.7152142 | 19.46197 | 156971.375 | 96.43 |
| ^1B1u | 3 | 0.8578008 | 23.34195 | 188265.503 | 93.25 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.4181870 | 11.37945 | 91781.445 | 99.48 |
| ^3B1u | 2 | 0.4647777 | 12.64725 | 102006.922 | 99.46 |
| ^3B1u | 3 | 0.8019219 | 21.82140 | 176001.512 | 97.55 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.4410611 | 12.00188 | 96801.716 | 93.56 |
| ^1B2g | 2 | 0.9587661 | 26.08935 | 210424.828 | 91.39 |
| ^1B2g | 3 | 1.0142469 | 27.59906 | 222601.466 | 31.00 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.3832712 | 10.42934 | 84118.310 | 98.71 |
| ^3B2g | 2 | 0.9367428 | 25.49007 | 205591.282 | 95.06 |
| ^3B2g | 3 | 0.9554791 | 25.99991 | 209703.427 | 38.28 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.4410611 | 12.00188 | 96801.716 | 93.56 |
| ^1B3g | 2 | 0.9587661 | 26.08935 | 210424.828 | 91.39 |
| ^1B3g | 3 | 1.0142469 | 27.59906 | 222601.466 | 31.00 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.3832712 | 10.42934 | 84118.310 | 98.71 |
| ^3B3g | 2 | 0.9367428 | 25.49007 | 205591.282 | 95.06 |
| ^3B3g | 3 | 0.9554791 | 25.99991 | 209703.427 | 38.28 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.5051251 | 13.74515 | 110862.145 | 98.00 |
| ^1Au | 2 | 0.5163093 | 14.04949 | 113316.798 | 96.49 |
| ^1Au | 3 | 1.0482466 | 28.52424 | 230063.542 | 0.02 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.4647706 | 12.64705 | 102005.358 | 99.46 |
| ^3Au | 2 | 0.4950934 | 13.47218 | 108660.437 | 98.96 |
| ^3Au | 3 | 0.8872203 | 24.14249 | 194722.341 | 1.24 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -108.3231899811
2 ^1Ag -108.2971532296
3 ^1Ag -108.2445949325
1 ^3Ag -108.3146831963
2 ^3Ag -108.2197349169
3 ^3Ag -108.1693811667
1 ^1B3u -108.6174043098
2 ^1B3u -108.2392900063
3 ^1B3u -108.1904398532
1 ^3B3u -108.7131928213
2 ^3B3u -108.3118905082
3 ^3B3u -108.2439576785
1 ^1B2u -108.6174043098
2 ^1B2u -108.2392900063
3 ^1B2u -108.1904398532
1 ^3B2u -108.7131928213
2 ^3B2u -108.3118905082
3 ^3B2u -108.2439576785
1 ^1B1g -108.3231909506
2 ^1B1g -108.1286266798
3 ^1B1g -108.1194248099
1 ^3B1g -108.3545181823
2 ^3B1g -108.2299216339
3 ^3B1g -108.1832730932
1 ^1B1u -108.6626333204
2 ^1B1u -108.4637284352
3 ^1B1u -108.3211418920
1 ^3B1u -108.7607556110
2 ^3B1u -108.7141649081
3 ^3B1u -108.3770207475
1 ^1B2g -108.7378815726
2 ^1B2g -108.2201765786
3 ^1B2g -108.1646957340
1 ^3B2g -108.7956714252
2 ^3B2g -108.2421998351
3 ^3B2g -108.2234635240
1 ^1B3g -108.7378815726
2 ^1B3g -108.2201765786
3 ^1B3g -108.1646957340
1 ^3B3g -108.7956714252
2 ^3B3g -108.2421998351
3 ^3B3g -108.2234635240
1 ^1Au -108.6738175434
2 ^1Au -108.6626333221
3 ^1Au -108.1306960129
1 ^3Au -108.7141720350
2 ^3Au -108.6838492665
3 ^3Au -108.2917223723
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 1857.030 410.332
Date and time (Linux) : Wed Oct 9 08:32:45 2019
Host name : nazare089.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 30 minutes 57 seconds
Total wall time used in DALTON: 6 minutes 50 seconds
Date and time (Linux) : Wed Oct 9 08:32:45 2019
Host name : nazare089.cluster
Reference in New Issue Copy Permalink